Gaussian 09 GINC-KIMIK2100 CBGUSER 000151231 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1805999999999 0 1 AuxInfo=1/0/N:18,16,17,15,12,13,11,7,9,10,8,5,6,4,14,3,2,1/E:(2,3)(5,6)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:41NN2NC3C3C3CC3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;;s5s8;s6s8;s2s7;s5;s6;s1s2s3;s8;s12;s13;s15;s7;s7;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10972.inp" -scrdir="/scratch/" chk=000151231.chk nprocshared=8 mem=21GB #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 000151231 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 4 7 14 11 14 14 40 41 5 6 9 12 10 13 11 19 20 9 10 15 21 22 23 24 16 25 26 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 1.4014 1.4507 1.3787 1.4868 1.3186 1.3661 1.0139 1.0142 1.4139 1.4137 1.395 1.4944 1.3949 1.4944 1.5304 1.091 1.0946 1.3948 1.3949 1.4914 1.0876 1.0875 1.0958 1.0945 1.5254 1.0978 1.095 1.5254 1.0981 1.0941 1.5264 1.0972 1.0972 1.0896 1.0945 1.0964 1.0927 1.0948 1.0954 1.0953 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 11 14 14 40 1 1 5 4 4 9 4 4 10 1 1 1 11 11 19 9 9 10 5 5 8 6 6 8 2 2 2 7 7 23 5 5 5 16 16 25 6 6 6 17 17 27 1 1 2 8 8 8 18 18 29 12 12 12 31 31 32 13 13 13 34 34 35 15 15 15 37 37 38 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 14 14 14 40 41 41 5 6 6 9 12 12 10 13 13 11 19 20 19 20 20 10 15 15 8 21 21 8 22 22 7 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 2 3 3 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.2783 131.1803 108.51 104.6976 121.7481 121.093 117.1477 121.3239 121.2915 117.3846 121.3067 119.8999 118.7934 121.3138 119.9099 118.7763 101.1462 111.6493 114.0791 108.9278 111.558 109.2017 120.004 119.995 120.0011 119.9965 120.0973 119.9062 119.9943 120.1365 119.8687 107.0865 108.796 110.4173 110.914 111.2627 108.3433 112.2514 109.8984 111.3005 109.055 109.4691 104.5671 112.2498 109.3584 112.0701 108.6702 109.6547 104.5021 115.7236 121.001 123.1619 112.3563 109.9653 109.9582 109.3715 109.3642 105.5998 113.6182 110.2109 110.0709 108.6541 106.5598 107.4897 111.9698 110.0296 111.1551 107.8716 107.7594 107.9013 111.1952 110.1933 111.1971 108.1205 107.9064 108.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 4 4 4 14 14 14 4 4 7 7 14 14 14 11 11 40 40 41 41 1 1 6 6 1 1 5 5 4 4 12 12 4 4 4 9 9 9 4 4 13 13 4 4 4 10 10 10 1 1 1 19 19 19 20 20 20 10 10 15 15 9 9 15 15 9 9 9 10 10 10 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 4 4 4 4 7 7 7 7 7 7 14 14 14 14 11 11 11 14 14 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 6 5 6 11 19 20 11 19 20 2 3 2 3 7 23 24 1 3 1 2 1 2 9 12 9 12 10 13 10 13 8 21 8 21 16 25 26 16 25 26 8 22 8 22 17 27 28 17 27 28 2 23 24 2 23 24 2 23 24 5 21 5 21 6 22 6 22 18 29 30 18 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -92.305 87.6611 89.9907 -90.0432 -163.0829 81.2011 -43.1985 15.0952 -100.6208 134.9795 169.0532 -14.7012 -8.8562 167.3894 12.0817 -107.859 133.3631 -2.4128 -178.5684 3.115 179.0742 -178.139 -2.1799 179.9551 -0.0719 -0.0123 179.9607 -179.9518 0.03 0.0156 179.9974 0.0062 179.9993 -179.967 0.026 90.0304 -148.4201 -33.0653 -89.9959 31.5535 146.9083 -0.0129 -179.738 -179.9948 0.2801 90.0169 -149.297 -33.9018 -90.0009 30.6852 146.0804 -16.4428 102.1326 -137.189 101.2723 -140.1522 -19.4738 -138.1086 -19.5331 101.1453 -0.0029 -179.996 179.9238 -0.0693 0.0062 179.732 -179.9205 -0.1947 -89.9281 32.1445 148.0136 89.9986 -147.9288 -32.0596 -48.2967 -170.5037 71.1064 -170.3274 67.4656 -50.9243 75.8231 -46.3839 -164.7739 -61.4655 178.5817 59.1174 177.4519 57.4991 -61.9653 63.7884 -56.1644 -175.6287 -60.1203 -179.9915 60.1504 177.4705 57.5993 -62.2588 62.2746 -57.5966 -177.4547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11033 LenP2D= 35830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00129 0.00238 0.00274 0.00412 0.00433 0.00489 0.00807 0.01469 0.01566 0.01651 0.01673 0.01860 0.01957 0.01996 0.02089 0.02123 0.02154 0.02157 0.02166 0.02233 0.02921 0.04217 0.04251 0.04389 0.04497 0.04676 0.05436 0.05539 0.05557 0.05562 0.05565 0.05583 0.05592 0.05601 0.05641 0.05755 0.06134 0.08285 0.08850 0.09343 0.09363 0.09422 0.11206 0.11632 0.12843 0.12850 0.12964 0.15541 0.15904 0.15988 0.15999 0.15999 0.16000 0.16002 0.16004 0.16009 0.16015 0.16034 0.16045 0.16155 0.19847 0.21767 0.21977 0.22203 0.23386 0.23533 0.23617 0.24626 0.24873 0.25024 0.25052 0.25249 0.26610 0.28873 0.29752 0.29839 0.30129 0.31691 0.33105 0.33178 0.33269 0.33901 0.33943 0.33983 0.33988 0.34053 0.34101 0.34192 0.34202 0.34214 0.34220 0.34239 0.34270 0.34283 0.34297 0.34324 0.34462 0.34515 0.34666 0.34960 0.35093 0.35098 0.36023 0.37957 0.41376 0.42991 0.44956 0.45313 0.45337 0.45806 0.46211 0.46346 0.47077 0.47745 0.51967 0.60420 RFO step: Lambda=-4.39412444D-09. 1 2 0.00069680 0.00000032 0.00000023 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.72038 2.81050 2.67628 2.83380 2.49947 2.61293 1.92009 1.91839 2.70129 2.70175 2.67858 2.88156 2.67197 2.87567 2.97269 2.09851 2.08908 2.67190 2.67784 2.87684 2.07596 2.07569 2.09440 2.08740 2.93488 2.09345 2.08526 2.93507 2.09167 2.08717 2.93452 2.09117 2.09234 2.08847 2.08888 2.08834 2.08660 2.08910 2.08946 2.08842 2.08914 2.08835 2.16081 2.19293 1.87404 1.84590 2.11354 2.05590 2.10339 2.10706 2.07602 2.10006 2.07136 2.13209 2.07939 2.07501 2.11425 2.09356 1.76870 1.93289 1.94388 1.95857 1.97226 1.88677 2.06192 2.11351 2.10741 2.12997 2.07307 2.08010 2.12775 2.07345 2.08198 1.86455 1.91174 1.92562 1.93470 1.94922 1.87832 1.96278 1.90688 1.92986 1.89292 1.90613 1.86219 1.96164 1.90652 1.92068 1.90466 1.89197 1.87636 2.03248 2.07597 2.17439 1.96222 1.91751 1.91636 1.90233 1.89880 1.86388 1.93830 1.93145 1.94068 1.88692 1.87731 1.88704 1.93112 1.93132 1.93667 1.88693 1.88957 1.88662 1.93519 1.93583 1.93551 1.88720 1.87996 1.88817 -1.47891 1.65292 1.26617 -1.88519 3.04026 0.95926 -1.14104 0.23376 -1.84725 2.33564 -2.94064 0.22798 -0.14199 3.02663 0.18461 -1.91198 2.30661 -0.03302 3.07985 -0.17139 2.99959 3.12358 0.01138 -3.12867 0.04129 0.02282 -3.09041 -3.13866 0.03183 -0.00679 -3.11948 -0.02026 3.13145 3.09384 -0.03763 1.85804 -2.32233 -0.27785 -1.25506 0.84776 2.89223 -0.01284 3.13135 3.10021 -0.03879 1.51633 -2.65020 -0.59408 -1.59607 0.52059 2.57671 -0.25452 1.82726 -2.36153 1.80803 -2.39338 -0.29898 -2.33624 -0.25446 1.83993 0.00138 3.13281 3.11501 -0.03675 0.01557 -3.12863 -3.09817 0.04082 -1.67551 0.44627 2.49120 1.43740 -2.72401 -0.67908 -1.05486 3.13251 1.03497 3.11747 1.02166 -1.07587 1.09437 -1.00144 -3.09897 -1.07567 3.11647 1.02220 3.08980 0.99875 -1.09552 1.05115 -1.03990 -3.13417 -1.03791 -3.13493 1.04980 3.11486 1.01784 -1.08062 1.08858 -1.00844 -3.10690 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00029 0.00027 0.00027 0.00028 0.00026 0.00027 0.00027 0.00026 -0.00004 -0.00003 0.00006 0.00007 -0.00003 0.00010 -0.00013 0.00000 -0.00024 -0.00023 -0.00024 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00004 0.00004 -0.00006 0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00007 0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00043 -0.00033 -0.00058 -0.00048 -0.00026 -0.00025 -0.00025 -0.00012 -0.00012 -0.00012 0.00018 0.00021 0.00005 0.00008 -0.00014 -0.00014 -0.00013 0.00006 0.00003 -0.00010 -0.00007 -0.00023 -0.00020 0.00012 0.00023 0.00002 0.00014 -0.00009 0.00000 0.00000 0.00009 -0.00002 0.00001 -0.00013 -0.00010 -0.00079 -0.00085 -0.00082 -0.00068 -0.00074 -0.00070 -0.00003 -0.00005 -0.00012 -0.00014 0.00008 0.00006 0.00010 0.00017 0.00015 0.00019 0.00016 0.00017 0.00015 0.00017 0.00018 0.00017 0.00013 0.00014 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00004 0.00136 0.00134 0.00134 0.00137 0.00134 0.00134 -0.00051 -0.00051 -0.00050 -0.00047 -0.00047 -0.00046 -0.00045 -0.00046 -0.00045 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00012 -0.00012 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 2.72037 2.81051 2.67630 2.83380 2.49947 2.61292 1.92010 1.91839 2.70131 2.70176 2.67858 2.88156 2.67197 2.87569 2.97273 2.09850 2.08909 2.67191 2.67784 2.87684 2.07597 2.07569 2.09439 2.08740 2.93489 2.09345 2.08527 2.93507 2.09167 2.08716 2.93451 2.09118 2.09234 2.08847 2.08888 2.08834 2.08661 2.08910 2.08946 2.08843 2.08914 2.08836 2.16078 2.19291 1.87405 1.84593 2.11358 2.05594 2.10333 2.10709 2.07603 2.10003 2.07137 2.13213 2.07934 2.07504 2.11424 2.09354 1.76872 1.93290 1.94390 1.95856 1.97224 1.88675 2.06190 2.11348 2.10746 2.12999 2.07305 2.08011 2.12775 2.07345 2.08198 1.86455 1.91175 1.92563 1.93470 1.94922 1.87831 1.96279 1.90687 1.92990 1.89288 1.90611 1.86220 1.96157 1.90654 1.92072 1.90467 1.89197 1.87636 2.03248 2.07596 2.17439 1.96222 1.91751 1.91637 1.90231 1.89882 1.86388 1.93835 1.93143 1.94065 1.88690 1.87730 1.88705 1.93109 1.93134 1.93667 1.88691 1.88958 1.88662 1.93521 1.93581 1.93552 1.88720 1.87996 1.88816 -1.47933 1.65259 1.26559 -1.88567 3.04001 0.95901 -1.14129 0.23363 -1.84737 2.33552 -2.94046 0.22819 -0.14194 3.02671 0.18447 -1.91212 2.30647 -0.03296 3.07988 -0.17149 2.99953 3.12335 0.01118 -3.12855 0.04152 0.02284 -3.09027 -3.13875 0.03183 -0.00678 -3.11939 -0.02029 3.13146 3.09371 -0.03773 1.85725 -2.32317 -0.27867 -1.25574 0.84702 2.89153 -0.01286 3.13130 3.10009 -0.03892 1.51640 -2.65014 -0.59398 -1.59590 0.52075 2.57690 -0.25436 1.82743 -2.36138 1.80820 -2.39320 -0.29882 -2.33611 -0.25432 1.84006 0.00137 3.13277 3.11501 -0.03678 0.01559 -3.12859 -3.09814 0.04086 -1.67415 0.44761 2.49254 1.43876 -2.72267 -0.67774 -1.05537 3.13200 1.03447 3.11700 1.02119 -1.07634 1.09392 -1.00189 -3.09942 -1.07569 3.11648 1.02217 3.08978 0.99876 -1.09555 1.05114 -1.03988 -3.13419 -1.03803 -3.13505 1.04969 3.11475 1.01773 -1.08071 1.08848 -1.00854 -3.10698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003625 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188151e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 4 7 14 11 14 14 40 41 5 6 9 12 10 13 11 19 20 9 10 15 21 22 23 24 16 25 26 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 1.4396 1.4873 1.4162 1.4996 1.3227 1.3827 1.0161 1.0152 1.4295 1.4297 1.4174 1.5249 1.4139 1.5217 1.5731 1.1105 1.1055 1.4139 1.4171 1.5224 1.0986 1.0984 1.1083 1.1046 1.5531 1.1078 1.1035 1.5532 1.1069 1.1045 1.5529 1.1066 1.1072 1.1052 1.1054 1.1051 1.1042 1.1055 1.1057 1.1051 1.1055 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 11 14 14 40 1 1 5 4 4 9 4 4 10 1 1 1 11 11 19 9 9 10 5 5 8 6 6 8 2 2 2 7 7 23 5 5 5 16 16 25 6 6 6 17 17 27 1 1 2 8 8 8 18 18 29 12 12 12 31 31 32 13 13 13 34 34 35 15 15 15 37 37 38 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 14 14 14 40 41 41 5 6 6 9 12 12 10 13 13 11 19 20 19 20 20 10 15 15 8 21 21 8 22 22 7 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 2 3 3 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 123.8052 125.6457 107.3746 105.7622 121.0971 117.7945 120.5151 120.7259 118.9473 120.3244 118.6804 122.1598 119.1402 118.8896 121.1375 119.9523 101.3391 110.7467 111.3762 112.2178 113.0019 108.1037 118.1392 121.0952 120.746 122.0385 118.778 119.181 121.9112 118.7997 119.2889 106.8309 109.5348 110.33 110.8502 111.6819 107.6198 112.4592 109.2564 110.5726 108.4564 109.2129 106.6957 112.3938 109.2353 110.0467 109.129 108.4021 107.5077 116.4527 118.9442 124.5832 112.4271 109.8653 109.7994 108.9955 108.7934 106.7927 111.0562 110.6638 111.1927 108.1123 107.5619 108.1192 110.6447 110.6565 110.9629 108.1132 108.2647 108.0951 110.8784 110.9147 110.8966 108.1285 107.7137 108.1843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 14 4 4 4 14 14 14 4 4 7 7 14 14 14 11 11 40 40 41 41 1 1 6 6 1 1 5 5 4 4 12 12 4 4 4 9 9 9 4 4 13 13 4 4 4 10 10 10 1 1 1 19 19 19 20 20 20 10 10 15 15 9 9 15 15 9 9 9 10 10 10 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 4 4 4 4 7 7 7 7 7 7 14 14 14 14 11 11 11 14 14 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 6 5 6 11 19 20 11 19 20 2 3 2 3 7 23 24 1 3 1 2 1 2 9 12 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-179.5749 -59.4679 -179.6182 60.149 178.4684 58.3181 -61.9147 62.3709 -57.7795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:18,16,17,15,12,13,11,7,9,10,8,5,6,4,14,3,2,1/E:(2,3)(5,6)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:41NN2NC3C3C3CC3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;;s5s8;s6s8;s2s7;s5;s6;s1s2s3;s8;s12;s13;s15;s7;s7;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284248 0.000000 2.389004 2.361268 0.000000 1.401447 3.639087 3.020769 0.000000 2.454270 4.585414 3.637049 1.413901 0.000000 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AuxInfo=1/0/N:18,16,17,15,12,13,11,7,9,10,8,5,6,4,14,3,2,1/E:(2,3)(5,6)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:41NN2NC3C3C3CC3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;;s5s8;s6s8;s2s7;s5;s6;s1s2s3;s8;s12;s13;s15;s7;s7;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328947 0.000000 2.411006 2.395290 0.000000 1.439564 3.684567 2.937104 0.000000 2.493690 4.421507 3.469069 1.429460 0.000000 2.471580 4.672798 3.769790 1.429704 2.480146 0.000000 1.487255 2.467670 3.645470 2.581986 3.426777 3.478774 0.000000 4.293624 6.482718 5.144367 2.854188 2.476820 2.474980 5.270847 0.000000 3.774999 5.795575 4.556988 2.448945 1.417446 2.831733 4.708510 1.413910 0.000000 3.759276 5.986197 4.793599 2.448792 2.834557 1.413945 4.738781 1.417050 2.428375 0.000000 2.367804 1.499583 3.603152 3.771956 4.601127 4.683186 1.573080 6.603205 5.973927 6.031815 0.000000 2.977568 4.238820 3.653070 2.586307 1.524854 3.892367 3.578102 3.855860 2.537580 4.358028 4.473650 0.000000 2.913942 4.723982 4.155094 2.570946 3.881514 1.521741 3.687642 3.859702 4.352908 2.542339 4.633019 5.157034 0.000000 1.416227 1.322663 1.382701 2.540530 3.310239 3.538843 2.339995 5.248122 4.618172 4.784114 2.252947 3.411717 3.808129 0.000000 5.815342 7.985984 6.512450 4.376043 3.871638 3.866526 6.768872 1.522357 2.557353 2.555645 8.123002 5.091253 5.093818 6.733697 0.000000 3.921623 5.167312 5.083329 3.577357 2.558642 4.768931 3.997444 4.500937 3.221226 5.116153 5.014741 1.553072 6.023688 4.578034 5.574036 0.000000 3.529696 4.792890 3.831532 3.392125 4.645319 2.555171 4.549417 4.644401 5.126522 3.406030 5.095405 5.837632 1.553170 3.883702 5.781251 6.964751 0.000000 6.534988 8.528028 6.705858 5.146314 4.693406 4.590533 7.693733 2.555935 3.461766 3.337648 8.899724 5.865544 5.681365 7.217474 1.552880 6.608869 5.978619 0.000000 2.148301 3.114781 4.211012 2.876401 3.273615 3.947364 1.110483 5.282337 4.524448 5.014675 2.242508 3.104432 4.463629 2.996294 6.724001 3.145181 5.451340 7.766558 0.000000 2.152346 3.327120 4.434890 2.950702 3.968693 3.426787 1.105493 5.384804 5.073014 4.660574 2.248508 4.394300 3.340400 3.188095 6.829763 4.672301 4.407141 7.837228 1.793943 0.000000 4.660211 6.515443 5.255592 3.441505 2.171459 3.930283 5.511670 2.172693 1.098551 3.425092 6.732260 2.714367 5.451414 5.389864 2.757679 3.143661 6.185879 3.576396 5.164065 5.955412 0.000000 4.637021 6.816106 5.619986 3.440953 3.932907 2.168443 5.556430 2.176571 3.425159 1.098410 6.822893 5.456105 2.726564 5.642595 2.755437 6.169733 3.474683 3.361517 5.915604 5.318077 4.334104 0.000000 3.012116 2.142096 4.197741 4.389869 5.418642 5.033891 2.223512 7.189259 6.733364 6.429726 1.108308 5.479386 4.639910 2.927740 8.699912 6.022709 5.014429 9.459339 3.064358 2.413709 7.575967 7.088616 0.000000 3.236867 2.149391 4.373942 4.561712 5.164538 5.595249 2.231294 7.325024 6.555072 6.887076 1.104602 4.742216 5.661855 3.081003 8.828538 5.034733 6.190646 9.671292 2.420503 2.909972 7.196371 7.728929 1.785957 0.000000 3.842364 4.874847 3.906087 3.363714 2.160236 4.566353 4.600760 4.125632 2.751668 4.842258 5.346938 1.107804 5.889095 4.015459 5.166188 2.174540 6.391725 5.722973 4.175308 5.453133 2.594166 5.921806 6.367834 5.593107 0.000000 2.523831 3.261815 3.037050 2.697174 2.173790 4.119279 3.027876 4.642181 3.442918 4.882574 3.605502 1.103472 5.148400 2.627378 5.985625 2.181197 5.699693 6.686610 2.658240 4.013004 3.764933 5.963581 4.658756 3.821870 1.774052 0.000000 3.918722 5.776880 5.246655 3.426226 4.607326 2.156540 4.515946 4.064592 4.830993 2.663063 5.547722 5.970874 1.106864 4.900032 5.073692 6.695810 2.182706 5.707034 5.216627 3.969979 5.908330 2.430341 5.467008 6.544033 6.709545 6.078240 0.000000 2.565902 4.150745 4.170557 2.727161 4.128217 2.165143 2.954867 4.600444 4.862350 3.393744 3.808440 5.189350 1.104483 3.489753 5.930216 5.934065 2.171474 6.645555 3.842386 2.446182 5.942138 3.696085 3.684418 4.823896 6.047841 5.010158 1.783418 0.000000 6.293324 8.426971 7.034565 4.874425 4.084722 4.619927 7.145581 2.164959 2.680553 3.429694 8.527466 5.057812 5.955841 7.214886 1.106600 5.309206 6.728746 2.180520 6.931316 7.273164 2.453276 3.766772 9.196224 9.125138 5.035819 6.062958 5.985610 6.695583 0.000000 6.286903 8.544263 7.216087 4.874335 4.588564 4.119101 7.124997 2.164581 3.385743 2.732769 8.542738 5.888077 5.139859 7.324616 1.107218 6.249494 5.935370 2.178345 7.120070 7.015089 3.695503 2.554375 9.020894 9.277021 6.097101 6.748517 4.881738 5.984271 1.777207 0.000000 3.658157 4.976882 5.284054 3.478307 2.833716 4.593178 3.378994 4.699795 3.619369 5.079439 4.513795 2.206080 5.689082 4.515881 5.858100 1.105170 6.783995 7.032750 2.405064 3.905323 3.781390 6.078332 5.442660 4.499249 3.103039 2.552455 6.299857 5.447403 5.685102 6.372803 0.000000 4.626857 5.440267 5.543491 4.503292 3.514185 5.777881 4.576339 5.541916 4.208180 6.183927 5.334357 2.201260 6.982455 5.047870 6.566530 1.105389 7.847037 7.528128 3.653413 5.352834 3.990983 7.249713 6.395785 5.147345 2.510218 2.512456 7.709766 6.821250 6.228409 7.286817 1.789652 0.000000 4.671344 6.156754 5.823915 4.022720 2.826948 5.004696 4.847625 4.195304 2.972748 5.047161 6.002314 2.207757 6.374310 5.442345 5.021750 1.105102 7.378636 6.123536 4.029322 5.385510 2.618209 6.044220 6.968019 6.081461 2.538205 3.107293 6.919656 6.423111 4.577597 5.684940 1.783167 1.789675 0.000000 3.057708 3.940070 2.857861 3.202848 4.412241 2.833245 4.196262 4.906248 5.104805 3.863774 4.498263 5.397129 2.200196 3.045981 6.154731 6.644633 1.104180 6.302371 5.122722 4.297583 6.113357 4.185743 4.498900 5.582251 5.891781 5.104000 3.103761 2.517904 7.021010 6.483637 6.542778 7.424525 7.176018 0.000000 4.293885 5.266584 4.617816 4.359300 5.677495 3.510636 5.098487 5.655775 6.191306 4.346346 5.472118 6.829046 2.201339 4.570330 6.737033 7.906387 1.105503 6.922628 6.087297 4.809967 7.262441 4.248860 5.166081 6.573169 7.429117 6.612334 2.511862 2.514563 7.713288 6.781516 7.637206 8.772541 8.358743 1.788953 0.000000 4.252299 5.624110 4.253925 3.803290 4.845353 2.814915 5.416544 4.384761 5.052386 3.222292 6.048613 6.135686 2.205379 4.584087 5.309764 7.322858 1.105695 5.268543 6.224776 5.328253 6.056502 3.109438 6.058220 7.128462 6.546306 6.141544 2.552330 3.099452 6.324560 5.464297 7.264353 8.237956 7.612026 1.790822 1.789975 0.000000 6.408052 8.353318 6.478532 5.089414 4.931124 4.316990 7.629873 2.821082 3.899422 3.122632 8.765149 6.229136 5.172479 7.039289 2.203636 7.118314 5.277741 1.105147 7.858970 7.709559 4.267206 2.914144 9.219131 9.625158 6.171036 6.921910 5.142849 6.213092 3.105328 2.543006 7.458480 8.072355 6.767461 5.684235 6.149069 4.451327 0.000000 7.616517 9.628699 7.799173 6.213513 5.709431 5.621827 8.738046 3.513608 4.406771 4.306571 9.977918 6.824676 6.664867 8.319903 2.204382 7.456165 6.968011 1.105524 8.770534 8.846299 4.362214 4.181801 10.535575 10.735371 6.630819 7.696716 6.584046 7.643261 2.520283 2.514024 7.896565 8.351917 6.861457 7.347512 7.864470 6.205276 1.789927 0.000000 6.422707 8.241520 6.283453 5.097455 4.471653 4.806246 7.657257 2.826632 3.309405 3.755891 8.758700 5.454969 5.994032 6.933226 2.203839 6.311621 6.166823 1.105109 7.695431 7.953765 3.251348 4.027609 9.399921 9.486687 5.127239 6.260392 6.210252 6.910832 2.543020 3.104014 6.884143 7.133562 5.869265 6.300359 7.174160 5.483287 1.784884 1.790528 0.000000 2.625073 3.299220 1.016069 2.607921 2.962674 3.309271 4.042712 4.345114 3.827100 4.107039 4.336911 3.398010 3.934818 2.096548 5.634328 4.911536 3.630058 5.731666 4.516842 4.752681 4.516203 4.937273 4.954836 5.128650 3.521558 3.085393 4.962631 4.203262 6.174683 6.384900 5.223879 5.483174 5.488983 2.804726 4.566693 3.817808 5.519038 6.817526 5.281877 0.000000 3.320700 2.613828 1.015166 3.949464 4.396154 4.756977 4.399204 6.076999 5.457634 5.755635 4.035708 4.386450 5.032460 2.061915 7.393737 5.809063 4.507418 7.465517 4.960822 5.227157 6.072387 6.546569 4.571102 4.701229 4.493528 3.670860 6.121475 5.011194 7.901782 8.134408 6.066411 6.129092 6.591863 3.446542 5.175598 4.898527 7.215264 8.540536 6.959299 1.763649 0.000000 0.6028145 0.3011277 0.2397922 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11007 LenP2D= 35512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.31D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -748.192581409124 -748.272015555177 -0.079434146052 -748.497938521836 -0.225922966659 -746.140213233661 2.357725288175 -748.275461033916 -2.135247800255 -748.597763294533 -0.322302260617 -748.613317249057 -0.015553954524 -748.614073317070 -0.000756068014 -748.614426101483 -0.000352784413 -748.614430540433 -0.000004438950 -748.614566824460 -0.000136284027 -748.614566965972 -0.000000141512 -748.614567090109 -0.000000124136 -748.614567222630 -0.000000132522 -748.614567250934 -0.000000028304 -748.614567251462 -0.000000000527 -748.614567251623 -0.000000000161 -748.614567251613 0.000000000010 -748.614567252 18 7.459244135388e+02 -4.510154715394e+03 1.630437774243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 2818572288 MDV= 2489397539 LenX= 2489397539 LenY= 2489346022 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49390840e+00 -1.64262215e-01 4.18755478e-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 39 40 41 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012945006 -0.001550538 0.013869002 0.007120921 -0.001284663 -0.004745821 -0.015153071 0.003628335 -0.016952815 -0.028544346 0.000363658 -0.010163154 0.009557405 -0.009107836 -0.009043364 0.012828813 0.008605319 0.006956118 0.011207555 -0.001632835 0.010611528 -0.012649800 -0.000845649 0.004120425 0.001035402 0.001845462 0.000525692 0.001220213 -0.001761320 -0.001498401 0.016752414 0.006044778 -0.000082037 0.005546007 -0.004417216 -0.008708577 0.001011664 0.007714557 0.008937472 0.020027834 0.000300700 -0.013068808 -0.008539871 -0.001553209 0.006044045 -0.004342971 -0.011946280 0.002285876 0.002546829 0.006833246 -0.003656976 -0.004873004 0.001264215 -0.003767199 -0.004433965 -0.011224498 0.003649537 -0.006890745 0.001898398 0.003871152 -0.002707590 -0.005475555 -0.001395987 -0.002223391 0.005278086 0.002715135 0.004316562 0.007131015 0.005038382 0.005800139 -0.002304873 0.001845440 -0.005077995 -0.004006773 -0.002280135 0.007253466 0.003689868 -0.000766774 -0.005044033 0.003705536 0.003144092 0.007575043 -0.003694505 -0.000218806 -0.002652507 -0.006215104 0.000482226 -0.002284374 0.005050798 0.003850647 0.004995642 0.005460396 0.004154699 0.004687344 -0.005938414 -0.000141829 -0.005311125 -0.002874221 0.003230211 0.004473544 -0.003900198 -0.004475269 0.003593521 0.006478826 0.000311957 -0.005906995 0.001701044 -0.002701388 0.001960309 0.005705463 -0.002105076 -0.007520751 0.000621677 -0.001273942 0.001753473 -0.003725721 -0.004889415 -0.003305123 -0.000872842 0.001972040 0.005142561 0.001010875 0.004320097 0.028544346 0.006807438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.632626564957 -748.632651428157 -0.000024863200 -748.632567593155 0.000083835002 -748.632567619886 -0.000000026731 -748.632567874235 -0.000000254348 -748.632568005137 -0.000000130903 -748.632568028542 -0.000000023405 -748.632568030156 -0.000000001614 -748.632568030187 -0.000000000030 -748.632568030187 0.000000000000 -748.632568030 10 7.447070495868e+02 -4.465630411192e+03 1.608949041524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 2818572288 MDV= 2489397539 LenX= 2489397539 LenY= 2489346022 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= 25651 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 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 -14.008072 -14.001487 -13.942715 -9.977527 -9.936985 -9.925345 -9.914685 -9.913201 -9.912642 -9.907245 -9.901667 -9.899160 -9.898436 -9.898293 -9.894840 -9.888824 -9.886974 -9.879479 -0.902049 -0.815466 -0.794607 -0.763984 -0.722075 -0.715606 -0.677785 -0.660068 -0.645127 -0.640208 -0.579376 -0.573077 -0.561221 -0.551205 -0.523305 -0.507039 -0.505454 -0.480650 -0.459334 -0.447303 -0.415209 -0.411425 -0.397564 -0.389747 -0.388681 -0.385296 -0.378357 -0.366903 -0.361873 -0.353298 -0.350114 -0.341598 -0.334502 -0.327386 -0.327030 -0.324220 -0.320279 -0.316339 -0.304148 -0.301378 -0.291838 -0.289936 -0.281684 -0.280190 -0.219693 -0.213428 -0.199726 -0.188043 -0.151983 -0.039551 -0.036839 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1.061706 1.064646 1.070118 1.081764 1.095405 1.096691 1.107792 1.116871 1.121062 1.132868 1.134839 1.148958 1.155159 1.182007 1.196130 1.207482 1.233517 1.255029 1.277481 1.306600 1.321141 1.350305 1.382790 1.414370 1.452210 1.480607 1.536748 1.644967 22.334539 22.475162 22.534143 22.557910 22.587569 22.593400 22.615059 22.632405 22.641167 22.658320 22.669239 22.678652 22.728034 22.736990 22.824493 31.486547 31.588799 31.618594 22.045556 22.046309 22.047974 15.957328 15.955183 15.958325 15.954308 15.955174 15.954186 15.958307 15.957425 15.953257 15.953308 15.957103 15.957226 15.957797 15.957501 15.957395 1.782037 1.902005 1.667909 1.733201 1.431530 1.506019 1.376421 1.619417 1.527402 1.624673 1.515286 1.407743 1.346635 1.460286 1.625904 1.435946 1.440365 1.344711 1.405028 1.069422 1.183323 1.023134 1.283174 1.119859 1.035307 1.196462 1.097295 1.173214 1.156546 1.485937 1.244689 1.218734 1.214201 1.201534 1.173994 1.277577 1.199895 1.149164 1.100759 1.191837 1.146538 1.159734 1.368957 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3.035858 3.081504 2.977041 3.036646 2.987998 2.971983 2.924981 2.951795 2.655356 2.838083 2.724300 2.525274 2.678604 2.637563 2.578721 2.611547 2.586444 2.714488 2.677938 2.612974 2.732964 2.774363 2.822713 2.860991 2.941941 2.783948 2.878328 2.669212 2.800578 2.888533 2.849462 2.786657 3.099060 3.125359 4.052345 4.374196 57.411122 57.398545 57.414924 57.412393 57.411096 57.404682 57.403408 57.392253 57.396784 57.383240 57.382708 57.386683 57.397787 57.399325 57.387619 80.071961 80.068885 80.071647 7.447070495868D+02 PT5923.100S 2017-08-30T14:23:34.000+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 39 40 41 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.297304 -0.106403 -0.632459 0.011778 0.458913 0.489637 -0.412907 0.565145 -0.668181 -0.670326 -0.487009 -0.570313 -0.562039 0.134469 -0.562261 -0.701672 -0.716515 -0.686094 0.226912 0.229340 0.255547 0.256675 0.211677 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31.48655 31.58880 31.61859 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 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 -14.00807 -14.00149 -13.94271 -9.97753 -9.93699 -9.92535 -9.91468 -9.91320 -9.91264 -9.90724 -9.90167 -9.89916 -9.89844 -9.89829 -9.89484 -9.88882 -9.88697 -9.87948 -0.90205 -0.81547 -0.79461 -0.76398 -0.72208 -0.71561 -0.67779 -0.66007 -0.64513 -0.64021 -0.57938 -0.57308 -0.56122 -0.55121 -0.52330 -0.50704 -0.50545 -0.48065 -0.45933 -0.44730 -0.41521 -0.41143 -0.39756 -0.38975 -0.38868 -0.38530 -0.37836 -0.36690 -0.36187 -0.35330 -0.35011 -0.34160 -0.33450 -0.32739 -0.32703 -0.32422 -0.32028 -0.31634 -0.30415 -0.30138 -0.29184 -0.28994 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15909 0.83109 0.80061 0.78689 0.93447 1.23636 0.93001 0.07764 0.44208 0.12544 1.15978 0.83038 0.87859 0.74840 0.98526 0.98359 0.94173 0.17114 0.31787 0.09303 1.15901 0.83140 0.81445 0.73368 0.98620 1.22237 0.95907 0.17219 0.55796 0.20071 1.17434 0.81383 0.74576 0.46712 0.80732 0.92417 0.84734 -0.04711 0.05230 0.24308 1.17443 0.81378 0.75595 0.40795 0.91984 0.89167 0.75978 -0.19541 -0.18494 0.19362 1.17444 0.81377 0.75804 0.41341 0.92183 0.89302 0.75442 -0.17914 -0.17131 0.17478 1.17437 0.81414 0.73421 0.64439 0.82955 0.93346 0.85250 0.07864 0.21323 0.11660 1.17442 0.81394 0.75824 0.38788 0.90764 0.90627 0.76025 -0.15388 -0.23542 0.15608 1.17435 0.81392 0.74467 0.60549 0.91912 0.91457 0.79348 0.16116 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0.27019 0.51128 0.27491 0.51115 0.26568 0.51124 0.27058 0.51067 0.26797 0.48970 0.17668 0.48927 0.18464 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.323687 -0.109774 -0.637040 -0.028146 0.463323 0.446738 -0.391097 0.524573 -0.630228 -0.627577 -0.469469 -0.551354 -0.530060 0.149227 -0.546726 -0.687590 -0.703376 -0.676110 0.218675 0.220899 0.242195 0.244798 0.213595 0.217340 0.210359 0.247384 0.202882 0.223112 0.209665 0.210356 0.218166 0.221493 0.222182 0.250791 0.218251 0.213809 0.223169 0.218181 0.221360 0.333620 0.326088 0.00000 -1.44836103e+00 -1.08980941e-01 1.60949709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6814 -0.2770 0.4091 3.7144 -119.4751 -105.4174 -104.8639 -0.5861 7.1536 1.3243 -9.5563 4.5014 5.0549 -0.5861 7.1536 1.3243 -91.9013 -4.8956 -25.7204 -2.8899 -1.5536 36.3724 17.6274 4.7198 4.9595 -6.0592 -4374.0260 -1926.1848 -606.8105 36.7029 110.9670 36.1255 41.9861 -79.2631 10.7317 -1003.6549 -808.0172 -450.7762 7.3842 -2.5998 19.6464 0 -748.632568 5.978E-9 5.548E-6 -7.1048742,3.3466906,3.7581836,-0.4357792,5.3185421,0.9845744 C01 [X(C15H23N3)] -1.448361 -0.1089809 0.1609497 @ -0.000004765 0.000010390 -0.000017685 -0.000006813 0.000002821 -0.000003191 0.000004343 -0.000001375 0.000012341 0.000015153 -0.000012992 0.000010785 0.000006703 0.000010445 -0.000009398 -0.000020794 -0.000002522 0.000002613 -0.000015723 -0.000001432 0.000008419 -0.000006339 -0.000008115 -0.000001275 -0.000001924 0.000001576 -0.000001488 0.000010723 0.000005102 0.000000777 0.000014769 0.000004869 -0.000003622 -0.000003931 -0.000004106 0.000007615 0.000003279 0.000002115 0.000004256 0.000006174 -0.000001158 -0.000003745 -0.000001464 -0.000001055 -0.000003211 0.000008145 0.000004541 -0.000005787 -0.000008491 -0.000000475 0.000002089 0.000002450 -0.000005566 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AuxInfo=1/0/N:18,16,17,15,12,13,11,7,9,10,8,5,6,4,14,3,2,1/E:(2,3)(5,6)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:41NN2NC3C3C3CC3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;;s5s8;s6s8;s2s7;s5;s6;s1s2s3;s8;s12;s13;s15;s7;s7;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000151231 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:18,16,17,15,12,13,11,7,9,10,8,5,6,4,14,3,2,1/E:(2,3)(5,6)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:41NN2NC3C3C3CC3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;;s5s8;s6s8;s2s7;s5;s6;s1s2s3;s8;s12;s13;s15;s7;s7;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17698.inp" -scrdir="/scratch/" chk=000151231-Freq.chk nprocshared=8 mem=21GB #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 000151231 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000079 0.000024 0.097187 0.021023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.002867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.3417445512 226 524 226 67 67 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 41 41 41 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 0 222.1805999999999 AuxInfo=1/0/N:18,16,17,15,12,13,11,7,9,10,8,5,6,4,14,3,2,1/E:(2,3)(5,6)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:41NN2NC3C3C3CC3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;;s5s8;s6s8;s2s7;s5;s6;s1s2s3;s8;s12;s13;s15;s7;s7;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328947 0.000000 2.411005 2.395290 0.000000 1.439564 3.684567 2.937104 0.000000 2.493690 4.421507 3.469068 1.429460 0.000000 2.471580 4.672798 3.769790 1.429703 2.480146 0.000000 1.487255 2.467670 3.645469 2.581986 3.426777 3.478774 0.000000 4.293623 6.482718 5.144367 2.854188 2.476821 2.474980 5.270847 0.000000 3.774999 5.795576 4.556988 2.448946 1.417446 2.831734 4.708510 1.413910 0.000000 3.759275 5.986197 4.793599 2.448792 2.834557 1.413945 4.738781 1.417050 2.428375 0.000000 2.367804 1.499584 3.603153 3.771957 4.601127 4.683186 1.573080 6.603205 5.973927 6.031815 0.000000 2.977567 4.238820 3.653070 2.586307 1.524854 3.892367 3.578101 3.855860 2.537579 4.358028 4.473650 0.000000 2.913942 4.723982 4.155094 2.570946 3.881513 1.521741 3.687643 3.859702 4.352908 2.542339 4.633020 5.157034 0.000000 1.416227 1.322662 1.382701 2.540531 3.310239 3.538843 2.339995 5.248122 4.618173 4.784115 2.252948 3.411717 3.808130 0.000000 5.815341 7.985984 6.512449 4.376043 3.871638 3.866526 6.768871 1.522357 2.557353 2.555644 8.123002 5.091253 5.093817 6.733697 0.000000 3.921623 5.167312 5.083329 3.577357 2.558642 4.768931 3.997444 4.500937 3.221227 5.116154 5.014741 1.553073 6.023689 4.578035 5.574036 0.000000 3.529696 4.792890 3.831532 3.392125 4.645319 2.555171 4.549416 4.644401 5.126522 3.406030 5.095405 5.837631 1.553170 3.883702 5.781251 6.964751 0.000000 6.534988 8.528028 6.705858 5.146314 4.693406 4.590533 7.693734 2.555935 3.461766 3.337648 8.899724 5.865544 5.681365 7.217475 1.552880 6.608870 5.978620 0.000000 2.148301 3.114781 4.211012 2.876402 3.273615 3.947365 1.110483 5.282338 4.524448 5.014675 2.242507 3.104432 4.463629 2.996295 6.724001 3.145181 5.451340 7.766559 0.000000 2.152347 3.327121 4.434890 2.950703 3.968693 3.426787 1.105493 5.384804 5.073014 4.660574 2.248508 4.394300 3.340400 3.188096 6.829762 4.672301 4.407141 7.837229 1.793943 0.000000 4.660210 6.515442 5.255592 3.441505 2.171459 3.930283 5.511670 2.172693 1.098551 3.425092 6.732260 2.714366 5.451415 5.389864 2.757679 3.143661 6.185880 3.576397 5.164065 5.955412 0.000000 4.637021 6.816106 5.619986 3.440953 3.932906 2.168443 5.556430 2.176570 3.425159 1.098410 6.822893 5.456104 2.726563 5.642595 2.755436 6.169733 3.474683 3.361517 5.915605 5.318078 4.334104 0.000000 3.012117 2.142096 4.197741 4.389869 5.418642 5.033891 2.223512 7.189259 6.733364 6.429726 1.108308 5.479386 4.639910 2.927740 8.699912 6.022709 5.014428 9.459339 3.064358 2.413709 7.575967 7.088616 0.000000 3.236867 2.149391 4.373941 4.561711 5.164538 5.595249 2.231293 7.325024 6.555072 6.887075 1.104601 4.742215 5.661855 3.081003 8.828537 5.034733 6.190645 9.671292 2.420502 2.909971 7.196371 7.728929 1.785957 0.000000 3.842363 4.874847 3.906087 3.363714 2.160235 4.566353 4.600760 4.125632 2.751668 4.842258 5.346938 1.107804 5.889095 4.015459 5.166188 2.174540 6.391725 5.722973 4.175309 5.453133 2.594166 5.921806 6.367834 5.593107 0.000000 2.523831 3.261816 3.037050 2.697175 2.173790 4.119279 3.027876 4.642182 3.442919 4.882574 3.605502 1.103472 5.148400 2.627379 5.985625 2.181197 5.699693 6.686611 2.658240 4.013004 3.764933 5.963582 4.658757 3.821870 1.774052 0.000000 3.918722 5.776880 5.246655 3.426226 4.607326 2.156541 4.515946 4.064592 4.830994 2.663063 5.547722 5.970874 1.106864 4.900032 5.073693 6.695810 2.182705 5.707035 5.216628 3.969979 5.908331 2.430342 5.467007 6.544033 6.709546 6.078241 0.000000 2.565902 4.150745 4.170557 2.727161 4.128217 2.165142 2.954868 4.600444 4.862350 3.393744 3.808440 5.189349 1.104483 3.489753 5.930215 5.934066 2.171473 6.645555 3.842387 2.446183 5.942138 3.696085 3.684418 4.823896 6.047841 5.010158 1.783417 0.000000 6.293323 8.426970 7.034565 4.874425 4.084722 4.619927 7.145581 2.164959 2.680553 3.429694 8.527466 5.057811 5.955841 7.214886 1.106600 5.309206 6.728746 2.180520 6.931316 7.273164 2.453276 3.766772 9.196224 9.125137 5.035819 6.062958 5.985610 6.695583 0.000000 6.286903 8.544263 7.216087 4.874336 4.588565 4.119102 7.124998 2.164581 3.385743 2.732769 8.542738 5.888077 5.139859 7.324617 1.107218 6.249494 5.935371 2.178345 7.120070 7.015090 3.695504 2.554375 9.020894 9.277021 6.097101 6.748517 4.881738 5.984271 1.777207 0.000000 3.658156 4.976882 5.284053 3.478307 2.833716 4.593178 3.378993 4.699796 3.619369 5.079439 4.513794 2.206081 5.689082 4.515882 5.858100 1.105170 6.783995 7.032750 2.405064 3.905323 3.781391 6.078332 5.442659 4.499248 3.103040 2.552455 6.299857 5.447403 5.685102 6.372803 0.000000 4.626856 5.440267 5.543490 4.503292 3.514185 5.777880 4.576338 5.541916 4.208180 6.183926 5.334356 2.201260 6.982455 5.047870 6.566529 1.105388 7.847037 7.528128 3.653412 5.352833 3.990983 7.249712 6.395785 5.147344 2.510218 2.512456 7.709766 6.821250 6.228409 7.286817 1.789652 0.000000 4.671344 6.156754 5.823915 4.022720 2.826949 5.004695 4.847624 4.195305 2.972748 5.047161 6.002314 2.207757 6.374310 5.442346 5.021751 1.105102 7.378636 6.123537 4.029322 5.385509 2.618209 6.044220 6.968018 6.081460 2.538205 3.107293 6.919656 6.423111 4.577597 5.684941 1.783167 1.789674 0.000000 3.057708 3.940070 2.857861 3.202848 4.412241 2.833245 4.196262 4.906249 5.104806 3.863775 4.498264 5.397129 2.200196 3.045980 6.154731 6.644633 1.104180 6.302372 5.122723 4.297583 6.113357 4.185743 4.498900 5.582251 5.891781 5.104000 3.103761 2.517904 7.021010 6.483638 6.542778 7.424525 7.176018 0.000000 4.293886 5.266583 4.617816 4.359301 5.677495 3.510637 5.098487 5.655775 6.191307 4.346347 5.472118 6.829046 2.201340 4.570331 6.737033 7.906387 1.105503 6.922629 6.087297 4.809967 7.262442 4.248861 5.166081 6.573169 7.429117 6.612335 2.511861 2.514563 7.713288 6.781517 7.637207 8.772541 8.358743 1.788953 0.000000 4.252298 5.624110 4.253925 3.803289 4.845352 2.814915 5.416544 4.384761 5.052386 3.222293 6.048613 6.135685 2.205379 4.584086 5.309764 7.322858 1.105695 5.268543 6.224776 5.328253 6.056502 3.109437 6.058219 7.128461 6.546305 6.141544 2.552329 3.099451 6.324559 5.464297 7.264353 8.237956 7.612025 1.790822 1.789976 0.000000 6.408052 8.353318 6.478532 5.089415 4.931124 4.316990 7.629874 2.821082 3.899422 3.122633 8.765150 6.229136 5.172480 7.039290 2.203637 7.118315 5.277742 1.105147 7.858971 7.709560 4.267206 2.914145 9.219131 9.625159 6.171036 6.921910 5.142849 6.213092 3.105329 2.543007 7.458480 8.072355 6.767462 5.684236 6.149070 4.451328 0.000000 7.616517 9.628700 7.799173 6.213513 5.709432 5.621828 8.738046 3.513608 4.406771 4.306571 9.977919 6.824676 6.664867 8.319903 2.204383 7.456165 6.968012 1.105524 8.770535 8.846299 4.362214 4.181801 10.535575 10.735371 6.630820 7.696717 6.584046 7.643261 2.520284 2.514024 7.896566 8.351917 6.861458 7.347513 7.864471 6.205277 1.789927 0.000000 6.422707 8.241519 6.283453 5.097455 4.471653 4.806246 7.657257 2.826632 3.309405 3.755891 8.758700 5.454968 5.994032 6.933226 2.203839 6.311621 6.166824 1.105110 7.695431 7.953766 3.251348 4.027609 9.399921 9.486686 5.127239 6.260392 6.210252 6.910832 2.543020 3.104014 6.884143 7.133562 5.869266 6.300359 7.174161 5.483287 1.784883 1.790529 0.000000 2.625072 3.299220 1.016069 2.607920 2.962673 3.309270 4.042712 4.345114 3.827100 4.107039 4.336912 3.398010 3.934818 2.096548 5.634327 4.911536 3.630057 5.731666 4.516843 4.752681 4.516203 4.937272 4.954836 5.128650 3.521558 3.085393 4.962631 4.203261 6.174683 6.384900 5.223879 5.483174 5.488983 2.804725 4.566693 3.817807 5.519038 6.817527 5.281876 0.000000 3.320700 2.613827 1.015167 3.949464 4.396154 4.756977 4.399204 6.076999 5.457634 5.755636 4.035708 4.386450 5.032461 2.061915 7.393737 5.809063 4.507419 7.465518 4.960822 5.227157 6.072388 6.546569 4.571102 4.701229 4.493529 3.670861 6.121475 5.011194 7.901782 8.134408 6.066410 6.129092 6.591863 3.446542 5.175599 4.898527 7.215264 8.540537 6.959299 1.763649 0.000000 C15H23N3 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 0 222.1805999999999 AuxInfo=1/0/N:18,16,17,15,12,13,11,7,9,10,8,5,6,4,14,3,2,1/E:(2,3)(5,6)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:41NN2NC3C3C3CC3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;;s5s8;s6s8;s2s7;s5;s6;s1s2s3;s8;s12;s13;s15;s7;s7;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6028145 0.3011277 0.2397922 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= 11935 NPrTT= 59787 LenC2= 11007 LenP2D= 35512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.31D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -748.246105381261 -748.309915114358 -0.063809733098 -748.516521186805 -0.206606072446 -747.007690347712 1.508830839093 -748.427551377715 -1.419861030004 -748.625591478376 -0.198040100661 -748.631829159957 -0.006237681580 -748.632383619703 -0.000554459746 -748.632629575642 -0.000245955939 -748.632631887436 -0.000002311794 -748.632590789009 0.000041098427 -748.632591074953 -0.000000285944 -748.632590996634 0.000000078319 -748.632591173217 -0.000000176583 -748.632591187650 -0.000000014434 -748.632591188049 -0.000000000399 -748.632591188128 -0.000000000079 -748.632591188141 -0.000000000012 -748.632591188 18 7.447068780752e+02 -4.465630030256e+03 1.608948816441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023558. IVT= 175404 IEndB= 175404 NGot= 2818572288 MDV= 2489397159 LenX= 2489397159 LenY= 2489345642 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860084. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.69D+02 7.89D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.15D+02 3.02D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.91D-01 7.76D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.34D-04 8.27D-04. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.21D-08 7.10D-06. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 7.09D-13 6.31D-08. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.39D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 558 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.344 1.286 179.910 -3.034 5.956 139.050 397.134 2.620 306.658 0.015 27.413 239.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583.600S 2017-08-30T14:29:19.000+02:00 -14.00807 -14.00149 -13.94272 -9.97753 -9.93698 -9.92535 -9.91469 -9.91321 -9.91264 -9.90725 -9.90167 -9.89917 -9.89844 -9.89829 -9.89485 -9.88882 -9.88698 -9.87948 -0.90205 -0.81547 -0.79461 -0.76399 -0.72208 -0.71561 -0.67779 -0.66007 -0.64513 -0.64021 -0.57938 -0.57308 -0.56122 -0.55121 -0.52331 -0.50704 -0.50546 -0.48065 -0.45934 -0.44731 -0.41521 -0.41143 -0.39757 -0.38975 -0.38868 -0.38530 -0.37836 -0.36690 -0.36187 -0.35330 -0.35011 -0.34160 -0.33450 -0.32739 -0.32703 -0.32422 -0.32028 -0.31634 -0.30415 -0.30138 -0.29184 -0.28994 -0.28169 -0.28019 -0.21969 -0.21343 -0.19973 -0.18804 -0.15199 -0.03955 -0.03684 0.03632 0.05654 0.07307 0.07755 0.08702 0.09763 0.10200 0.10360 0.10608 0.10785 0.11446 0.11951 0.12414 0.13442 0.13526 0.14659 0.15208 0.15476 0.16052 0.16205 0.16711 0.16937 0.17243 0.17581 0.17748 0.18090 0.18506 0.18867 0.19758 0.19811 0.20120 0.20707 0.21071 0.22571 0.23471 0.23518 0.24923 0.25334 0.25876 0.26232 0.26329 0.26784 0.27258 0.27820 0.28283 0.29481 0.30087 0.30375 0.31141 0.32010 0.32896 0.33428 0.34276 0.34751 0.36420 0.36992 0.37623 0.38482 0.38710 0.39160 0.39935 0.40384 0.40761 0.41684 0.43054 0.43336 0.44197 0.45079 0.45712 0.46973 0.47617 0.48241 0.48346 0.48993 0.50589 0.51564 0.52226 0.53459 0.55923 0.55995 0.57279 0.58107 0.58791 0.59596 0.62546 0.63107 0.64729 0.67203 0.67475 0.71521 0.72854 0.75342 0.78083 0.81604 0.82862 0.83093 0.83936 0.87118 0.88156 0.91045 0.92054 0.93114 0.94997 0.96134 0.96526 0.99046 0.99871 1.00491 1.02478 1.02873 1.05742 1.06170 1.06464 1.07011 1.08176 1.09540 1.09669 1.10779 1.11686 1.12106 1.13286 1.13484 1.14896 1.15515 1.18200 1.19614 1.20748 1.23350 1.25503 1.27748 1.30659 1.32113 1.35030 1.38279 1.41436 1.45220 1.48060 1.53674 1.64497 22.33453 22.47516 22.53414 22.55791 22.58757 22.59340 22.61506 22.63240 22.64116 22.65832 22.66924 22.67865 22.72803 22.73698 22.82449 31.48655 31.58880 31.61859 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.323715 -0.109766 -0.637057 -0.028037 0.463178 0.446726 -0.391190 0.524574 -0.630257 -0.627565 -0.469405 -0.551300 -0.530129 0.149246 -0.546691 -0.687610 -0.703302 -0.676131 0.218694 0.220918 0.242220 0.244793 0.213586 0.217346 0.210352 0.247374 0.202899 0.223129 0.209671 0.210346 0.218170 0.221497 0.222192 0.250774 0.218245 0.213804 0.223175 0.218180 0.221364 0.333612 0.326090 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 N N N C C C C C C C C C C C C C C C -0.323715 -0.109766 0.022644 -0.028037 0.463178 0.446726 0.048422 0.524574 -0.388038 -0.382772 -0.038472 -0.093574 -0.104101 0.149246 -0.126674 -0.025751 -0.020479 -0.013412 0.00000 -1.44021977e+00 1.64588335e-01 -1.84265631e-01 2.33344212e+02 1.28578059e+00 1.79909940e+02 -3.03395232e+00 5.95615115e+00 1.39049910e+02 -3.9682 0.0004 0.0006 0.0007 7.9596 8.4049 29.2868 40.9110 46.4647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9716 40.7974 46.4147 52.4673 65.6968 71.7046 93.2972 124.7874 135.3914 141.5200 191.0646 200.2726 212.2380 216.2162 235.0031 256.5721 286.6773 295.3835 313.4038 326.2513 351.9307 362.8549 396.9399 464.5591 483.1541 515.6555 529.9105 562.1369 576.9464 640.0991 650.9584 655.1042 687.0057 723.3872 777.1339 780.8793 786.6332 796.6840 837.9838 881.1840 888.0712 897.5227 908.9750 914.1529 937.4707 966.8545 979.7035 1002.3482 1013.2485 1056.5156 1060.3896 1064.1626 1074.5225 1074.9017 1078.5087 1080.5035 1082.8726 1119.8519 1164.9238 1172.2082 1204.9479 1234.9491 1244.6593 1247.3806 1264.5851 1273.3275 1279.2951 1301.5952 1309.5756 1313.9547 1319.7420 1334.7587 1369.1325 1386.4146 1386.9693 1389.8581 1428.1406 1430.5209 1462.6643 1469.9157 1471.4430 1471.9844 1474.1810 1475.7661 1476.6268 1478.8688 1489.6721 1490.3678 1492.0156 1502.8305 1576.9618 1581.6531 1611.9040 1641.0587 2948.1275 2972.6645 2978.2674 2978.7805 2979.4838 2985.5574 2990.1042 2994.3526 3021.8238 3036.6505 3044.8255 3051.9160 3056.7466 3075.5969 3077.4839 3078.2235 3082.3863 3084.5143 3088.3073 3102.4106 3107.1587 3565.3285 3716.4008 2.5830 3.6026 3.4146 3.8941 2.6822 2.5790 3.1868 2.1329 3.6516 3.0884 1.1880 1.4002 2.6863 1.7115 1.8493 2.1659 2.2948 2.1078 1.4539 2.0699 2.4303 3.0017 3.3855 1.1268 3.5464 3.4530 3.6943 3.8913 4.2724 3.4534 4.8652 4.1346 5.1549 3.1492 1.8442 1.2487 1.6963 1.2204 1.5764 2.8890 2.9968 1.5462 1.3728 2.8103 3.0912 2.3411 4.0596 2.3835 2.2094 2.0559 2.0488 2.0008 1.5178 1.5953 2.1703 2.2864 1.6735 2.6441 1.2334 1.4592 1.1886 1.3319 1.4061 1.2768 1.4132 1.8403 1.4354 1.5123 1.4162 1.4724 1.7496 3.1615 3.8480 1.2100 1.1990 1.2451 3.2047 2.9682 1.3659 1.4252 1.0464 1.0579 1.0581 1.0746 1.1242 1.3682 1.0989 1.0927 1.0704 1.1284 3.6460 1.6890 6.1066 4.0318 1.0647 1.0684 1.0349 1.0348 1.0348 1.0600 1.0657 1.0619 1.0941 1.1016 1.1018 1.0987 1.0957 1.0996 1.1000 1.0999 1.1012 1.1002 1.1014 1.0907 1.0914 1.0447 1.1047 0.0013 0.0035 0.0043 0.0063 0.0068 0.0078 0.0163 0.0196 0.0394 0.0364 0.0256 0.0331 0.0713 0.0471 0.0602 0.0840 0.1111 0.1084 0.0841 0.1298 0.1773 0.2329 0.3143 0.1433 0.4878 0.5410 0.6112 0.7245 0.8379 0.8337 1.2147 1.0454 1.4335 0.9709 0.6562 0.4486 0.6184 0.4564 0.6522 1.3217 1.3925 0.7339 0.6683 1.3837 1.6006 1.2894 2.2957 1.4109 1.3365 1.3521 1.3573 1.3350 1.0325 1.0860 1.4873 1.5727 1.1562 1.9537 0.9862 1.1814 1.0167 1.1968 1.2834 1.1705 1.3315 1.7580 1.3841 1.5095 1.4310 1.4977 1.7954 3.3185 4.2499 1.3703 1.3589 1.4171 3.8511 3.5788 1.7217 1.8143 1.3348 1.3505 1.3549 1.3790 1.4443 1.7630 1.4368 1.4300 1.4039 1.5015 5.3420 2.4895 9.3482 6.3973 5.4524 5.5627 5.4083 5.4101 5.4125 5.5668 5.6137 5.6097 5.8866 5.9848 6.0181 6.0296 6.0320 6.1284 6.1383 6.1406 6.1643 6.1671 6.1894 6.1852 6.2084 7.8245 8.9895 0.0175 0.1765 0.2120 0.8107 0.3194 0.0366 0.7532 0.2975 0.7650 0.5227 0.1351 0.7126 1.4459 0.7046 4.9895 0.7142 3.0436 3.6863 76.5944 63.3552 71.7320 3.7440 8.3852 54.2705 2.3914 3.7175 1.1493 0.9991 2.1254 1.3756 12.3005 13.0795 16.3329 3.0917 1.3499 4.8314 4.9475 0.3235 1.4316 17.4127 8.6401 22.7266 0.3114 22.3921 21.5788 0.3218 2.2627 0.5270 0.4723 15.3862 14.7761 0.7851 5.2332 6.8667 9.0179 13.5085 1.0435 1.5532 4.3118 2.4365 7.1854 0.3112 0.4354 0.0509 4.3365 4.4835 80.5684 7.2439 0.4695 2.5839 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