Gaussian 09 GINC-KIMIK2031 CBGUSER 000244649 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.23959999999977 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,11,12,13,15,14,16,7,8,17,18,9,10,25,26,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:48O1O1N2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s15;s16;s19s21;s20s22;s1s5;s2s6s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10446.inp" -scrdir="/scratch/" chk=000244649.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 5 17 6 18 25 47 26 48 9 11 27 28 10 12 29 30 13 15 14 16 17 31 32 18 33 34 19 35 20 36 21 37 22 38 39 40 23 41 24 42 23 43 24 44 45 46 26 1.2091 1.2091 1.3809 1.3007 1.3809 1.3006 1.3978 1.0352 1.3978 1.0352 1.5051 1.536 1.1102 1.1109 1.5051 1.536 1.1102 1.1109 1.403 1.4039 1.403 1.4039 1.5058 1.1132 1.1118 1.5058 1.1118 1.1132 1.3978 1.0881 1.3978 1.0881 1.3969 1.088 1.3969 1.088 1.0999 1.0999 1.398 1.0891 1.398 1.0891 1.3989 1.089 1.3989 1.089 1.0878 1.0878 1.571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 6 3 3 25 4 4 26 9 9 9 11 11 27 10 10 10 12 12 29 7 7 13 8 8 14 7 7 7 17 17 31 8 8 8 18 18 33 9 9 19 10 10 20 9 9 21 10 10 22 3 3 11 4 4 12 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 24 24 24 25 25 25 26 26 26 17 18 25 47 47 26 48 48 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 16 16 17 31 32 31 32 32 18 33 34 33 34 34 19 35 35 20 36 36 21 37 37 22 38 38 11 39 39 12 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 5 26 26 6 25 25 118.8149 118.8148 118.4919 122.0664 119.4416 118.492 122.0663 119.4416 112.2904 110.8852 109.8034 109.5815 109.1216 104.8842 112.2902 110.8852 109.8037 109.5816 109.1214 104.8841 120.3343 120.1267 119.5388 120.3344 120.1266 119.5389 111.3675 109.5433 110.527 111.0165 108.5776 105.6555 111.3674 110.5269 109.5433 108.578 111.0165 105.6554 120.1082 120.1468 119.7439 120.1082 120.1468 119.744 120.1133 120.0238 119.8628 120.1133 120.0238 119.8628 117.3471 127.5575 115.0951 117.3468 127.5577 115.0951 120.2421 119.81 119.9479 120.2421 119.81 119.9479 120.2392 119.8494 119.9114 120.2392 119.8493 119.9115 119.7582 120.1379 120.1038 119.7582 120.1379 120.1038 127.6776 121.7629 110.5595 127.6773 121.7628 110.5599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 5 5 18 18 6 6 3 3 47 47 4 4 48 48 11 11 27 27 28 28 9 9 9 27 27 27 28 28 28 12 12 29 29 30 30 10 10 10 29 29 29 30 30 30 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 7 7 31 31 32 32 8 8 33 33 34 34 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 1 1 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 5 5 17 17 6 6 18 18 25 25 25 25 26 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 25 47 11 39 26 48 12 40 1 26 1 26 2 25 2 25 13 15 13 15 13 15 17 31 32 17 31 32 17 31 32 14 16 14 16 14 16 18 33 34 18 33 34 18 33 34 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 3 39 3 39 3 39 4 40 4 40 4 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 2 6 2 6 -179.6169 0.5344 179.3001 -0.478 -179.6191 0.533 179.3004 -0.4782 0.178 -179.8033 -179.9693 0.0494 0.1772 -179.8038 -179.9709 0.0481 -104.6426 75.2469 18.3208 -161.7897 133.7635 -46.347 66.7867 -170.0156 -53.9963 -56.9075 66.2903 -177.6905 -171.2306 -48.0329 67.9864 -104.6399 75.2496 18.3236 -161.7869 133.7664 -46.3441 66.7875 -53.9959 -170.0149 -56.9067 -177.6901 66.291 -171.2298 67.9868 -48.0321 179.8736 -0.5022 -0.0165 179.6077 -179.8248 0.2835 0.0655 -179.8261 179.8735 -0.5026 -0.0166 179.6073 -179.8248 0.2835 0.0655 -179.8262 129.3675 -50.8268 7.0153 -173.179 -108.713 71.0927 129.3714 -50.8224 -108.7091 71.0971 7.0193 -173.1745 -0.0743 179.8521 -179.7 0.2264 -0.0742 179.8521 -179.6996 0.2267 -0.024 -179.9561 179.8678 -0.0643 -0.024 -179.956 179.8679 -0.0641 0.1158 -179.998 -179.8105 0.0757 0.1158 -179.998 -179.8105 0.0758 -0.0666 -179.9528 179.8654 -0.0208 -0.0666 -179.9529 179.8654 -0.0209 -179.1605 0.8218 0.8221 -179.1956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 12849 LenP2D= 39588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.01D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00138 0.00235 0.00358 0.00457 0.00699 0.00866 0.01489 0.01504 0.01532 0.01574 0.01639 0.01669 0.01695 0.01777 0.01925 0.02048 0.02060 0.02079 0.02085 0.02088 0.02089 0.02107 0.02109 0.02109 0.02112 0.02116 0.02117 0.02118 0.02119 0.02121 0.02140 0.02599 0.03279 0.03838 0.03982 0.04026 0.04117 0.04269 0.04543 0.04762 0.05381 0.05424 0.05467 0.05785 0.09265 0.09376 0.09414 0.09436 0.12793 0.12924 0.12953 0.13005 0.15439 0.15925 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16017 0.16033 0.16081 0.16341 0.20398 0.21540 0.21974 0.21999 0.21999 0.22007 0.22020 0.22039 0.22094 0.22195 0.22615 0.23350 0.23512 0.24026 0.24432 0.24898 0.24996 0.25036 0.25129 0.25264 0.26115 0.28853 0.29026 0.29406 0.31560 0.31777 0.31897 0.32159 0.32274 0.32413 0.32460 0.32495 0.32501 0.32559 0.32614 0.32870 0.33131 0.33701 0.34740 0.34919 0.34921 0.34924 0.34984 0.35034 0.35041 0.35063 0.35072 0.35175 0.35809 0.41437 0.41620 0.41643 0.41760 0.41922 0.42029 0.43437 0.45152 0.45340 0.45542 0.45897 0.45913 0.46012 0.46053 0.46123 0.48667 0.49133 0.53166 0.67293 0.71288 0.84188 1.00438 RFO step: Lambda=-1.33638700D-08. 1 2 0.00109391 0.00000063 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.39057 2.39053 2.63595 2.47947 2.63604 2.47959 2.60358 1.95987 2.60352 1.95997 2.87921 2.95749 2.08908 2.09203 2.87895 2.95743 2.08898 2.09212 2.68107 2.68336 2.68099 2.68337 2.84485 2.08651 2.09561 2.84505 2.09550 2.08652 2.67253 2.07350 2.67261 2.07363 2.66962 2.07436 2.66959 2.07451 2.09550 2.09563 2.67139 2.07098 2.67135 2.07100 2.67391 2.07110 2.67380 2.07111 2.07050 2.07046 2.93040 2.02799 2.02688 2.12192 2.14772 2.01354 2.12313 2.14716 2.01290 1.98135 1.92424 1.91905 1.89471 1.87248 1.86791 1.98117 1.92448 1.91900 1.89454 1.87276 1.86779 2.11232 2.10441 2.06625 2.11318 2.10417 2.06563 1.97030 1.91633 1.89219 1.89641 1.90395 1.88273 1.97009 1.89235 1.91579 1.90362 1.89684 1.88325 2.11062 2.08246 2.09008 2.11080 2.08332 2.08903 2.11028 2.08466 2.08820 2.11072 2.08493 2.08749 2.09023 2.14482 2.04812 2.09103 2.14389 2.04823 2.09626 2.09202 2.09490 2.09664 2.09157 2.09497 2.09680 2.09259 2.09378 2.09696 2.09228 2.09393 2.08616 2.09870 2.09832 2.08561 2.09893 2.09864 2.23442 2.13120 1.91756 2.23493 2.13144 1.91681 -3.13925 0.00380 -3.13559 -0.00192 3.14125 0.00096 -3.13470 -0.00228 0.00264 -3.13597 -3.14030 0.00428 0.00220 -3.13630 -3.14060 0.00409 -1.81332 1.30614 0.31678 -2.84695 2.37225 -0.79148 1.08710 -3.07723 -1.02435 -1.05931 1.05954 3.11242 -3.07228 -0.95343 1.09945 -1.81262 1.30680 0.31730 -2.84646 2.37275 -0.79102 1.07891 -1.03211 -3.08541 -1.06757 3.10460 1.05131 -3.08046 1.09171 -0.96158 3.11846 -0.03116 -0.00147 3.13210 -3.11846 0.03332 0.00157 -3.12984 3.11770 -0.03210 -0.00220 3.13119 -3.11773 0.03362 0.00228 -3.12956 2.06697 -1.06713 -0.06312 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0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00008 -0.00003 -0.00003 -0.00014 -0.00022 0.00002 0.00002 0.00003 0.00003 0.00001 0.00008 0.00001 0.00008 0.00027 0.00021 0.00025 0.00019 0.00031 0.00024 0.00007 0.00004 0.00006 0.00007 0.00004 0.00007 0.00003 0.00000 0.00002 -0.00055 -0.00053 -0.00056 -0.00054 -0.00053 -0.00051 -0.00007 -0.00004 -0.00006 -0.00005 -0.00002 -0.00004 -0.00008 -0.00005 -0.00007 -0.00002 -0.00005 0.00004 0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00004 0.00004 0.00002 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00022 -0.00015 -0.00017 -0.00010 -0.00024 -0.00017 0.00023 0.00030 0.00019 0.00026 0.00023 0.00030 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00005 0.00000 0.00002 0.00001 0.00003 0.00006 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00006 0.00002 -0.00003 -0.00001 0.00001 0.00008 0.00002 -0.00004 -0.00003 0.00003 -0.00002 0.00005 0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00003 -0.00005 0.00001 0.00012 -0.00008 0.00001 0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00008 0.00005 0.00011 -0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00007 -0.00003 -0.00001 0.00004 -0.00003 0.00011 0.00020 0.00031 0.00002 0.00005 0.00014 -0.00008 -0.00007 0.00009 0.00010 0.00001 0.00002 0.00013 0.00013 0.00004 0.00004 0.00087 0.00081 0.00084 0.00078 0.00092 0.00086 0.00029 0.00020 0.00032 0.00031 0.00022 0.00034 0.00022 0.00012 0.00025 -0.00084 -0.00078 -0.00082 -0.00076 -0.00081 -0.00075 0.00011 0.00018 0.00011 0.00013 0.00020 0.00013 0.00007 0.00014 0.00007 -0.00006 -0.00013 0.00000 -0.00007 0.00004 0.00005 -0.00002 -0.00001 0.00006 0.00004 0.00000 -0.00002 -0.00007 -0.00005 -0.00001 0.00001 -0.00073 -0.00046 -0.00066 -0.00039 -0.00078 -0.00051 0.00047 0.00045 0.00042 0.00041 0.00046 0.00045 0.00002 0.00001 0.00009 0.00008 0.00001 0.00003 0.00002 0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 2.39056 2.39052 2.63595 2.47949 2.63607 2.47959 2.60363 1.95987 2.60354 1.95997 2.87924 2.95754 2.08907 2.09201 2.87899 2.95743 2.08897 2.09211 2.68107 2.68338 2.68101 2.68338 2.84487 2.08650 2.09558 2.84504 2.09549 2.08651 2.67254 2.07351 2.67261 2.07365 2.66962 2.07437 2.66960 2.07453 2.09553 2.09567 2.67140 2.07098 2.67136 2.07100 2.67392 2.07110 2.67381 2.07112 2.07051 2.07047 2.93039 2.02803 2.02686 2.12194 2.14772 2.01352 2.12318 2.14712 2.01288 1.98130 1.92426 1.91902 1.89471 1.87249 1.86799 1.98119 1.92443 1.91897 1.89457 1.87274 1.86784 2.11236 2.10437 2.06625 2.11319 2.10419 2.06560 1.97025 1.91632 1.89216 1.89637 1.90396 1.88285 1.97001 1.89237 1.91582 1.90360 1.89686 1.88328 2.11062 2.08243 2.09010 2.11082 2.08331 2.08902 2.11028 2.08461 2.08824 2.11074 2.08494 2.08746 2.09025 2.14473 2.04817 2.09115 2.14383 2.04817 2.09625 2.09203 2.09490 2.09664 2.09157 2.09498 2.09679 2.09261 2.09377 2.09696 2.09227 2.09394 2.08617 2.09869 2.09832 2.08559 2.09894 2.09864 2.23438 2.13128 1.91752 2.23493 2.13148 1.91677 -3.13914 0.00400 -3.13529 -0.00190 3.14130 0.00110 -3.13478 -0.00234 0.00273 -3.13586 -3.14029 0.00430 0.00233 -3.13617 -3.14056 0.00413 -1.81245 1.30695 0.31762 -2.84617 2.37317 -0.79062 1.08739 -3.07703 -1.02403 -1.05900 1.05976 3.11276 -3.07206 -0.95330 1.09970 -1.81346 1.30602 0.31648 -2.84722 2.37194 -0.79177 1.07902 -1.03193 -3.08530 -1.06743 3.10480 1.05144 -3.08038 1.09185 -0.96151 3.11840 -0.03129 -0.00147 3.13203 -3.11842 0.03336 0.00155 -3.12985 3.11776 -0.03206 -0.00220 3.13117 -3.11780 0.03357 0.00227 -3.12955 2.06625 -1.06759 -0.06377 3.08558 -2.11224 1.03711 2.05450 -1.07844 -2.12414 1.02611 -0.07507 3.07518 -0.00062 3.13797 -3.13408 0.00451 -0.00028 3.13819 -3.13362 0.00485 0.00046 -3.13559 3.13184 -0.00421 0.00013 -3.13594 3.13194 -0.00413 0.00264 3.13938 -3.13594 0.00079 0.00272 3.13929 -3.13574 0.00082 -0.00257 -3.13930 3.13348 -0.00326 -0.00265 -3.13922 3.13342 -0.00315 -3.13784 0.00087 0.00096 3.13968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.004661 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155316e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 5 17 6 18 25 47 26 48 9 11 27 28 10 12 29 30 13 15 14 16 17 31 32 18 33 34 19 35 20 36 21 37 22 38 39 40 23 41 24 42 23 43 24 44 45 46 26 1.265 1.265 1.3949 1.3121 1.3949 1.3121 1.3778 1.0371 1.3777 1.0372 1.5236 1.565 1.1055 1.1071 1.5235 1.565 1.1054 1.1071 1.4188 1.42 1.4187 1.42 1.5054 1.1041 1.109 1.5055 1.1089 1.1041 1.4142 1.0972 1.4143 1.0973 1.4127 1.0977 1.4127 1.0978 1.1089 1.109 1.4136 1.0959 1.4136 1.0959 1.415 1.096 1.4149 1.096 1.0957 1.0956 1.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 6 3 3 25 4 4 26 9 9 9 11 11 27 10 10 10 12 12 29 7 7 13 8 8 14 7 7 7 17 17 31 8 8 8 18 18 33 9 9 19 10 10 20 9 9 21 10 10 22 3 3 11 4 4 12 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 24 24 24 25 25 25 26 26 26 17 18 25 47 47 26 48 48 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 16 16 17 31 32 31 32 32 18 33 34 33 34 34 19 35 35 20 36 36 21 37 37 22 38 38 11 39 39 12 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 5 26 26 6 25 25 116.1955 116.1316 121.5771 123.0555 115.3674 121.6463 123.023 115.3306 113.5231 110.2508 109.9535 108.559 107.2853 107.0233 113.5127 110.2645 109.9508 108.5492 107.3011 107.0167 121.0268 120.5739 118.3876 121.0762 120.5599 118.3521 112.8899 109.7974 108.4145 108.6565 109.0881 107.8722 112.878 108.4237 109.7665 109.0692 108.6808 107.9022 120.9294 119.3164 119.7526 120.9401 119.3654 119.6928 120.91 119.4424 119.645 120.9355 119.4579 119.6042 119.7611 122.8889 117.3485 119.8074 122.8356 117.355 120.1069 119.8638 120.029 120.1285 119.8383 120.033 120.138 119.8966 119.9647 120.1471 119.8786 119.9735 119.5279 120.2467 120.2249 119.4964 120.2599 120.2431 128.0229 122.109 109.8678 128.0523 122.1225 109.8249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 5 5 18 18 6 6 3 3 47 47 4 4 48 48 11 11 27 27 28 28 9 9 9 27 27 27 28 28 28 12 12 29 29 30 30 10 10 10 29 29 29 30 30 30 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 7 7 31 31 32 32 8 8 33 33 34 34 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 1 1 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 5 5 17 17 6 6 18 18 25 25 25 25 26 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 25 47 11 39 26 48 12 40 1 26 1 26 2 25 2 25 13 15 13 15 13 15 17 31 32 17 31 32 17 31 32 14 16 14 16 14 16 18 33 34 18 33 34 18 33 34 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 3 39 3 39 3 39 4 40 4 40 4 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 2 6 2 -179.8655 0.2179 -179.6563 -0.1101 179.9803 0.0549 -179.6053 -0.1304 0.1513 -179.6776 -179.926 0.245 0.1261 -179.6965 -179.943 0.2343 -103.8956 74.8361 18.15 -163.1183 135.9197 -45.3486 62.2863 -176.3122 -58.691 -60.6942 60.7073 178.3284 -176.0288 -54.6274 62.9938 -103.8554 74.874 18.1802 -163.0904 135.9486 -45.322 61.8168 -59.1355 -176.7807 -61.167 177.8806 60.2354 -176.4972 62.5504 -55.0948 178.6744 -1.7854 -0.0843 179.4559 -178.6747 1.909 0.0899 -179.3264 178.6309 -1.8394 -0.1258 179.4039 -178.6328 1.9261 0.1306 -179.3105 118.4289 -61.1421 -3.6163 176.8127 -120.9776 59.4514 117.6876 -61.8157 -121.728 58.7687 -4.3277 176.1691 -0.0363 179.792 -179.5745 0.2538 -0.0167 179.8032 -179.5449 0.275 0.0252 -179.6563 179.4402 -0.2412 0.0072 -179.6764 179.4475 -0.2362 0.1523 179.8737 -179.6757 0.0457 0.1565 179.8674 -179.6631 0.0478 -0.1469 -179.8683 179.5344 -0.1871 -0.1518 -179.8628 179.5315 -0.1794 -179.7843 0.0508 0.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:23,24,19,21,20,22,11,12,13,15,14,16,7,8,17,18,9,10,25,26,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:48O1O1N2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s15;s16;s19s21;s20s22;s1s5;s2s6s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.509342 0.000000 2.807317 4.093303 0.000000 4.093310 2.807314 6.079153 0.000000 2.341333 2.713011 1.380877 4.822366 0.000000 2.713020 2.341331 4.822370 1.380875 3.656224 0.000000 6.186303 7.156352 3.545165 9.449582 4.690976 8.250791 0.000000 7.156371 6.186319 9.449596 3.545184 8.250803 4.690986 12.737561 0.000000 7.096052 7.406409 4.320929 9.945006 5.231269 8.855649 1.505095 13.296119 0.000000 7.406436 7.096066 9.945030 4.320944 8.855667 5.231282 13.296133 1.505093 13.985479 0.000000 5.042648 6.305313 2.399681 8.470252 3.681522 7.221890 1.535980 11.839506 2.525525 12.322185 0.000000 6.305320 5.042641 8.470249 2.399677 7.221883 3.681517 11.839485 1.535977 12.322153 2.525518 10.864980 0.000000 7.319278 7.057666 4.665304 9.696561 5.269635 8.731713 2.523202 12.951743 1.402971 13.764120 3.489297 12.014100 0.000000 7.057658 7.319275 9.696560 4.665295 8.731708 5.269617 12.951741 2.523201 13.764106 1.402971 12.014112 3.489268 13.603236 0.000000 8.033732 8.329691 5.231132 10.902740 6.169131 9.817346 2.521345 14.337165 1.403864 15.015500 3.226806 13.279638 2.425123 14.842694 0.000000 8.329756 8.033759 10.902794 5.231163 9.817389 6.169172 14.337205 2.521342 15.015524 1.403863 13.279697 3.226821 14.842731 2.425122 15.980717 0.000000 4.104668 4.833544 1.300652 7.130133 2.308643 5.950333 2.512367 10.544861 3.068874 11.125757 1.505783 9.529361 3.493488 10.920537 3.950629 12.090944 0.000000 4.833550 4.104664 7.130133 1.300650 5.950328 2.308639 10.544842 2.512364 11.125730 3.068874 9.529364 1.505784 10.920528 3.493446 12.090895 3.950667 8.252505 0.000000 8.415412 7.696172 5.783932 10.439760 6.226956 9.585835 3.807316 13.686300 2.426882 14.593608 4.682064 12.697163 1.397824 14.534929 2.796319 15.647528 4.594490 11.704331 0.000000 7.696173 8.415410 10.439768 5.783924 9.585837 6.226943 13.686312 3.807313 14.593607 2.426881 12.697185 4.682038 14.534941 1.397823 15.647505 2.796317 11.704347 4.594459 15.528952 0.000000 9.041056 8.873489 6.247088 11.565025 7.001703 10.580801 3.805408 14.999952 2.426910 15.775476 4.489316 13.896788 2.796411 15.697192 1.396890 16.727182 4.949092 12.799593 2.419279 16.571340 0.000000 8.873558 9.041080 11.565085 6.247114 10.580847 7.001742 15.000003 3.805405 15.775511 2.426909 13.896856 4.489323 15.697238 2.796410 16.727195 1.396890 12.799648 4.949123 16.571373 2.419278 17.546621 0.000000 9.215891 8.584791 6.489233 11.351592 7.029991 10.476529 4.310831 14.694984 2.805741 15.578564 5.093401 13.623874 2.424239 15.555084 2.424151 16.571107 5.222767 12.620868 1.398043 16.518122 1.398914 17.474817 0.000000 8.584831 9.215902 11.351631 6.489241 10.476556 7.030006 14.695022 4.310827 15.578587 2.805739 13.623924 5.093391 15.555118 2.424238 16.571109 2.424149 12.620908 5.222768 16.518144 1.398042 17.474807 1.398913 17.452214 0.000000 1.209114 2.435153 2.387928 3.742995 1.397801 2.442210 5.859801 7.089060 6.552026 7.574990 4.785121 6.112534 6.610143 7.403447 7.502810 8.526659 3.572282 4.746137 7.596165 8.213633 8.381556 9.235438 8.426204 9.094862 0.000000 2.435153 1.209115 3.742992 2.387928 2.442205 1.397801 7.089045 5.859816 7.574968 6.552042 6.112534 4.785117 7.403454 6.610135 8.526609 7.502848 4.746136 3.572279 8.213634 7.596160 9.235385 8.381593 9.094833 8.426221 1.571032 0.000000 5.961100 6.925237 3.538949 9.132557 4.568728 7.955104 1.110167 12.282603 2.165438 12.854330 2.175933 11.488123 2.639433 12.453139 3.425117 13.962933 2.737526 10.204922 4.026752 13.209855 4.578518 14.637535 4.821057 14.286061 5.648616 6.835546 0.000000 6.891384 8.175361 4.381571 10.368806 5.626689 9.125208 1.110853 13.623104 2.152253 14.108977 2.170501 12.754466 3.319266 13.694938 2.739051 15.142784 3.460095 11.418627 4.493864 14.357330 4.084586 15.740152 4.802603 15.369744 6.709564 8.026173 1.760686 0.000000 6.925260 5.961141 9.132583 3.538988 7.955132 4.568751 12.282617 1.110166 12.854330 2.165437 11.488159 2.175932 12.453152 2.639439 13.962910 3.425108 10.204960 2.737518 13.209855 4.026756 14.637501 4.578511 14.286038 4.821055 6.835574 5.648650 11.748046 13.165143 0.000000 8.175373 6.891388 10.368811 4.381580 9.125209 5.626692 13.623093 1.110853 14.108949 2.152254 12.754476 2.170496 13.694927 3.319281 15.142728 2.739034 11.418635 3.460090 14.357303 4.493875 15.740083 4.084574 15.369689 4.802603 8.026181 6.709570 13.165119 14.539052 1.760685 0.000000 4.719065 6.598762 2.508779 8.476147 3.888694 7.157112 2.177681 11.741316 3.473338 12.097754 1.113166 10.837871 4.451185 11.683774 4.152880 13.047926 2.169978 9.434584 5.711880 12.266011 5.482168 13.567735 6.146944 13.199819 4.733537 6.203714 2.551946 2.427471 11.390288 12.709403 0.000000 5.617755 6.791891 3.043943 8.982533 4.246526 7.753247 2.189244 12.428213 2.748138 12.897580 1.111752 11.364158 3.884936 12.652410 2.941421 13.777938 2.137767 10.044366 4.863836 13.310195 4.150013 14.380725 4.975314 14.160607 5.352793 6.639389 3.103964 2.570825 12.156428 13.332432 1.772866 0.000000 6.791891 5.617726 8.982520 3.043917 7.753225 4.246509 12.428181 2.189237 12.897536 2.748124 11.364144 1.111750 12.652390 3.884894 13.777865 2.941438 10.044345 2.137773 13.310166 4.863797 14.380645 4.150017 14.160548 4.975293 6.639378 5.352773 12.156380 13.332410 3.103959 2.570819 11.332416 11.776156 0.000000 6.598766 4.719059 8.476141 2.508778 7.157103 3.888690 11.741289 2.177679 12.097715 3.473332 10.837866 1.113167 11.683756 4.451166 13.047857 4.152885 9.434576 2.169980 12.265981 5.711862 13.567656 5.482169 13.199759 6.146934 6.203713 4.733534 11.390247 12.709386 2.551950 2.427461 10.921447 11.332424 1.772864 0.000000 6.852110 6.547008 4.399266 9.105491 4.879078 8.166413 2.733159 12.240765 2.164642 13.066030 3.654745 11.389495 1.088112 12.867172 3.413718 14.197469 3.422071 10.309057 2.155713 13.821274 3.884497 15.063620 3.407702 14.890328 6.138879 6.875667 2.403303 3.615820 11.679266 12.980399 4.486391 4.307703 12.094761 11.061080 0.000000 6.546964 6.852098 9.105464 4.399242 8.166388 4.879035 12.240743 2.733159 13.065997 2.164642 11.389484 3.654705 12.867154 1.088112 14.197415 3.413716 10.309048 3.421997 13.821246 2.155713 15.063558 3.884496 14.890278 3.407701 6.875633 6.138852 11.679233 12.980388 2.403317 3.615843 11.061074 12.094758 4.307651 4.486366 12.085769 0.000000 8.149111 8.811142 5.410746 11.271461 6.485943 10.121859 2.727516 14.731467 2.164032 15.319988 3.192687 13.659755 3.412643 15.106330 1.087987 16.244054 4.211153 12.414256 3.884296 15.832585 2.156040 16.917862 3.408466 16.723667 7.748968 8.891059 3.773784 2.609274 14.397415 15.578412 3.940693 2.658440 14.110840 13.501603 4.315637 14.492691 0.000000 8.811225 8.149147 11.271530 5.410791 10.121914 6.486001 14.731516 2.727513 15.320021 2.164031 13.659827 3.192722 15.106374 3.412643 16.244062 1.087988 12.414316 4.211214 15.832615 3.884296 16.917856 2.156041 16.723671 3.408466 8.891126 7.749019 14.397445 15.578477 3.773771 2.609242 13.501684 14.110928 2.658491 3.940709 14.492754 4.315637 16.534491 0.000000 4.809647 4.745466 2.155359 7.302403 2.658253 6.253805 2.765649 10.739453 2.752199 11.449677 2.209542 9.676421 2.852681 11.349928 3.605976 12.418891 1.099913 8.504917 3.753948 12.226862 4.351652 13.221664 4.416757 13.134246 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11.968141 1.104135 10.925924 4.486967 11.438162 4.253623 12.888273 2.132810 9.481744 5.771106 11.876357 5.589736 13.281228 6.238644 12.801088 4.830899 6.234105 2.521947 2.463485 11.421175 12.776711 0.000000 5.920814 6.723950 3.157792 9.079620 4.319081 7.846070 2.185310 12.474003 2.810475 12.856336 1.108951 11.499826 3.974879 12.478597 3.018570 13.780806 2.141957 10.132854 4.981324 13.053386 4.254235 14.305440 5.099399 13.961018 5.508150 6.680630 3.090303 2.500228 12.138055 13.418810 1.788974 0.000000 6.720518 5.931966 9.082099 3.162347 7.851500 4.321521 12.484508 2.185363 12.881392 2.813762 11.502785 1.108890 12.514907 3.979196 13.807227 3.021933 10.139271 2.141759 13.101758 4.986004 14.343306 4.258124 14.009353 5.104263 6.682634 5.514186 12.147894 13.423420 3.090086 2.497513 11.466482 12.024469 0.000000 6.575670 4.930766 8.564528 2.514488 7.230434 3.904455 11.778365 2.199348 11.997116 3.523208 10.931146 1.104139 11.477792 4.484893 12.919984 4.255764 9.488877 2.133218 11.929006 5.769303 13.324900 5.591211 12.854845 6.238732 6.236410 4.834834 11.433091 12.785813 2.518184 2.466225 11.048032 11.468987 1.789270 0.000000 6.637154 6.271897 4.328112 8.758957 4.766867 7.786549 2.763669 11.659282 2.177449 12.237197 3.715430 11.068749 1.097248 11.722560 3.433485 13.464831 3.521268 9.896016 2.178117 12.495969 3.917641 14.146040 3.442434 13.696013 5.906927 6.575056 2.423994 3.654719 10.972674 12.528356 4.490342 4.388450 11.916150 10.879724 0.000000 6.256573 6.604977 8.729002 4.313090 7.757183 4.750994 11.632544 2.765487 12.225073 2.178005 11.035476 3.716874 11.722602 1.097319 13.453451 3.433530 9.864081 3.521178 12.507837 2.177565 14.145605 3.917460 13.706490 3.442286 6.551493 5.881264 10.945678 12.495081 2.426624 3.656487 10.842686 11.881317 4.393668 4.488114 10.837535 0.000000 8.369129 8.540671 5.483060 11.183000 6.472613 10.051862 2.757837 14.546272 2.180280 15.060302 3.260793 13.621262 3.434555 14.671250 1.097702 16.084519 4.223037 12.334645 3.918639 15.330793 2.175943 16.690544 3.442431 16.333167 7.793241 8.772603 3.797537 2.624580 14.091308 15.442177 4.068380 2.713945 14.235197 13.456966 4.342570 13.968258 0.000000 8.521164 8.368671 11.167975 5.479205 10.041707 6.463764 14.536885 2.757779 15.068412 2.180522 13.604960 3.261193 14.692871 3.434379 16.094593 1.097783 12.323596 4.216944 15.367156 3.918162 16.714599 2.175555 16.369814 3.442239 8.759594 7.786666 14.080788 15.424741 3.797420 2.623987 13.433186 14.217311 2.715996 4.072975 13.988214 4.343170 16.510636 0.000000 4.793952 4.465301 2.128689 7.107706 2.550190 6.031068 2.925979 10.485716 2.901868 11.069203 2.242715 9.542387 3.095896 10.791401 3.637412 12.104759 1.108892 8.288157 3.939922 11.573189 4.378224 12.808466 4.510656 12.562264 3.927485 4.712438 3.257421 3.933834 10.060489 11.364766 3.119256 2.582953 10.183116 9.371113 3.195456 10.119027 4.089601 12.490291 0.000000 4.458557 4.793502 7.101429 2.128269 6.027323 2.548078 10.487994 2.930965 11.084784 2.901486 9.534842 2.242939 10.820632 3.101622 12.118091 3.627932 8.283771 1.108960 11.612314 3.940278 12.831735 4.366676 12.597497 4.503663 4.707831 3.925402 10.065701 11.360131 3.270691 3.935948 9.358842 10.170439 2.578769 3.119461 10.150336 3.210292 12.493637 4.078047 8.532283 0.000000 8.558003 7.212319 6.270572 9.900176 6.413818 9.169998 4.738738 12.737446 3.453866 13.549930 5.621005 12.109573 2.178214 13.201343 3.916882 14.811180 5.319463 11.132393 1.095914 14.143151 3.438747 15.658772 2.179447 15.349362 7.599886 7.888873 4.759895 5.489591 12.005417 13.468178 6.593231 5.932451 12.982876 11.705462 2.504463 12.293255 5.014528 15.215301 4.549816 11.594538 0.000000 7.179204 8.519369 9.851153 6.251582 9.125277 6.389227 12.685578 4.738966 13.513098 3.453784 12.053394 5.620369 13.178260 2.177983 14.773856 3.916333 11.080750 5.313286 14.131939 1.095924 15.632752 3.438431 15.335541 2.179478 7.850643 7.565088 11.954125 13.407136 4.760975 5.489917 11.644337 12.925794 5.937176 6.590303 12.271254 2.503126 15.168190 5.014058 11.545244 4.553048 14.024541 0.000000 9.960857 9.253976 7.115891 12.098354 7.765458 11.158216 4.733257 15.425094 3.453921 16.146012 5.329020 14.480677 3.916376 15.878596 2.177233 17.228074 5.806491 13.347640 3.438155 16.701308 1.095979 17.991115 2.180006 17.742928 9.143089 9.796295 5.584633 4.862064 14.910939 16.215296 6.310918 4.823842 15.140123 14.134048 5.013586 15.126615 2.501934 17.563130 5.215849 13.693264 4.346450 16.619188 0.000000 9.220788 9.949096 12.066287 7.105757 11.133098 7.747882 15.393776 4.732791 16.132037 3.454016 14.444018 5.328153 15.879503 3.916136 17.214510 2.177031 13.318293 5.796930 16.716490 3.437875 17.991370 1.095985 17.756842 2.180055 9.769965 9.125492 14.879668 16.173841 5.584561 4.861228 14.089496 15.102038 4.826809 6.312958 15.127271 5.013410 17.538450 2.500983 13.671970 5.200936 16.646095 4.346424 18.864562 0.000000 10.048554 8.674013 7.442171 11.530253 7.747813 10.777132 5.471620 14.607333 3.948226 15.467494 6.244809 13.796579 3.444425 15.225723 3.444143 16.652544 6.248871 12.812991 2.181570 16.175472 2.182536 17.527098 1.095661 17.304802 9.068153 9.418237 5.952041 5.948740 13.972359 15.313507 7.309816 6.106631 14.570242 13.334564 4.348395 14.387039 4.347441 16.972623 5.409799 13.297570 2.513988 16.116310 2.513927 18.461803 0.000000 8.634724 10.021296 11.483171 7.426598 10.737267 7.724281 14.556581 5.472147 15.433171 3.948904 13.741755 6.244483 15.206667 3.444707 16.617402 3.444270 12.765656 6.240107 16.169502 2.181676 17.504706 2.182664 17.296130 1.095642 9.381313 9.039224 13.922503 15.251749 5.953268 5.949182 13.272686 14.514247 6.111587 7.309838 14.369059 4.348063 16.926269 4.347235 13.256162 5.401717 16.122424 2.514245 18.438372 2.514311 18.081710 0.000000 3.241276 2.183934 2.144639 4.775197 1.037117 3.762951 4.904819 8.177453 5.077412 8.812746 4.062188 7.206450 4.888626 8.643948 5.945495 9.843502 2.558398 5.978173 5.611187 9.519832 6.553707 10.622384 6.406753 10.476285 2.048941 2.406234 4.843587 5.933451 7.797540 9.044835 4.503102 4.567911 7.862071 7.042120 4.567956 8.020210 6.425583 10.191463 2.338223 6.301911 5.853939 9.614595 7.395285 11.488709 7.159515 11.244227 0.000000 2.181517 3.241136 4.772065 2.144407 3.761591 1.037170 8.183038 4.902195 8.829559 5.065643 7.202102 4.060734 8.673289 4.875631 9.856967 5.928972 5.976238 2.556746 9.556439 5.591853 10.643736 6.531916 10.508115 6.383806 2.404586 2.048550 7.806982 9.044038 4.846760 5.931858 7.034104 7.851911 4.565886 4.503201 8.052465 4.561519 10.195728 6.411270 6.303163 2.334700 9.659844 5.834531 11.507580 7.371781 11.280403 7.134171 4.190707 0.000000 0.5336945 0.0447585 0.0433709 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20100 NPrTT= 102990 LenC2= 13084 LenP2D= 40046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.10D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.72045389441 -1142.57330676456 0.147147129850 -1143.09786390522 -0.524557140659 -1143.18180511666 -0.083941211444 -1143.21180042715 -0.029995310492 -1143.21674011396 -0.004939686808 -1143.21697847452 -0.000238360557 -1143.21698716687 -0.000008692356 -1143.21701245163 -0.000025284754 -1143.21701247033 -0.000000018700 -1143.21701270721 -0.000000236886 -1143.21701470517 -0.000001997956 -1143.21701478580 -0.000000080627 -1143.21701478903 -0.000000003231 -1143.21701478931 -0.000000000281 -1143.21701478938 -0.000000000069 -1143.21701479 16 1.138657687819e+03 -6.517441751049e+03 2.308394884665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.65218970e-05 7.28357669e-03 -2.81091995e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002295502 -0.003655579 -0.075088203 0.002288499 0.002764375 0.075126606 0.002981641 -0.000129388 -0.004849730 -0.002975183 0.000324813 0.004838821 0.007389516 -0.000440040 0.000717111 -0.007401663 -0.000404991 -0.000681869 -0.009044861 -0.009982742 -0.006442905 0.008813058 -0.009522104 0.007262396 0.000576455 -0.007089944 -0.008375161 -0.000636721 -0.006343154 0.008985184 0.000457905 0.005433749 -0.012090577 -0.000283192 0.006425072 0.011564456 0.002597964 -0.002594411 0.000883505 -0.002601608 -0.002532771 -0.000644663 -0.001515758 0.002894076 -0.002076496 0.001562409 0.003027920 0.001773241 -0.011232804 0.000837339 -0.009099199 0.011247696 0.001437250 0.009008473 0.005070983 -0.005300528 0.009303684 -0.005146720 -0.005986473 -0.008784129 -0.007215575 0.008498958 0.001750556 0.007314566 0.008212512 -0.002452906 -0.002215872 0.002056922 0.009773077 0.002206631 0.001136145 -0.009961565 0.007738776 0.003696626 0.075300151 -0.007730589 -0.002681173 -0.075344067 0.001012357 0.002974957 0.000921778 0.001481896 0.002597555 0.000436531 -0.000945834 0.002882362 -0.001167528 -0.001415862 0.002572968 -0.000664314 0.005055169 0.000952333 0.005987337 -0.002145095 -0.001932760 0.001987110 0.002131444 -0.002092241 -0.001772103 -0.005031298 0.000507602 -0.006035620 0.003315488 -0.004390163 -0.002142896 -0.003388927 -0.004172267 0.002473610 -0.002662773 0.002392620 -0.005028177 0.002666580 0.002789219 0.004826867 0.006704710 0.000840183 0.004812608 -0.006744033 0.000524559 -0.004913018 0.001901780 -0.002301429 0.003814061 -0.001941838 -0.002590249 -0.003596940 -0.003332312 0.003320102 0.001167054 0.003376101 0.003162870 -0.001435455 -0.001332768 0.001060416 0.005100014 0.001341537 0.000596554 -0.005156554 0.004793426 -0.000053643 -0.002832314 -0.004789797 0.000275993 0.002822159 0.075344067 0.013416806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.23501382926 -1143.23502565923 -0.000011829968 -1143.23502564158 0.000000017646 -1143.23502569094 -0.000000049357 -1143.23502571032 -0.000000019386 -1143.23502571268 -0.000000002360 -1143.23502571272 -0.000000000041 -1143.23502571278 -0.000000000052 -1143.23502571 8 1.137610628003e+03 -6.519109440638e+03 2.309792570789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.000008426 0.000003464 -0.000001164 -0.000010033 -0.000017803 -0.000005875 -0.000004036 -0.000003961 0.000000285 0.000003615 -0.000006252 -0.000017732 -0.000025669 -0.000001433 -0.000010636 0.000016846 0.000005057 -0.000006410 0.000004511 -0.000004033 -0.000000823 0.000009749 -0.000012253 0.000021112 -0.000010300 0.000011147 0.000019699 0.000001991 -0.000000962 0.000006240 0.000009904 0.000009143 0.000003516 -0.000010774 -0.000006126 0.000003466 0.000015723 -0.000011751 -0.000007661 -0.000011031 -0.000026374 0.000009861 -0.000016597 0.000015403 -0.000004797 0.000033426 0.000002399 -0.000002928 0.000003969 -0.000004142 -0.000005403 0.000000697 -0.000006421 0.000006912 -0.000003730 0.000001888 0.000003136 -0.000002074 0.000006751 -0.000005949 -0.000000220 0.000002589 0.000001439 -0.000008027 0.000040885 -0.000002488 -0.000009447 -0.000028246 0.000006352 0.000000984 0.000001540 0.000003841 0.000007131 0.000000685 0.000005425 0.000009952 -0.000003795 0.000003106 -0.000010148 -0.000000662 0.000002195 -0.000007679 0.000006314 -0.000003069 0.000006564 0.000006351 -0.000008397 0.000008156 -0.000003459 -0.000004866 -0.000004173 -0.000001528 -0.000006562 -0.000005078 0.000001090 -0.000003332 -0.000005984 -0.000004223 -0.000006347 0.000000235 0.000001111 0.000001665 -0.000006294 0.000006225 0.000005375 0.000001005 0.000012070 -0.000000532 0.000013230 -0.000005194 -0.000001255 -0.000015577 0.000001681 -0.000000097 0.000002169 -0.000004095 0.000000117 -0.000001736 0.000000938 -0.000000333 0.000004527 0.000000853 0.000001729 -0.000000923 0.000000675 -0.000000931 0.000005274 -0.000000809 0.000000946 -0.000004316 0.000003456 -0.000000165 0.000004590 -0.000000075 0.000000560 -0.000004487 328.23959999999977 AuxInfo=1/0/N:23,24,19,21,20,22,11,12,13,15,14,16,7,8,17,18,9,10,25,26,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:48O1O1N2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s15;s16;s19s21;s20s22;s1s5;s2s6s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244649 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,11,12,13,15,14,16,7,8,17,18,9,10,25,26,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:48O1O1N2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s15;s16;s19s21;s20s22;s1s5;s2s6s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11443.inp" -scrdir="/scratch/" chk=000244649-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 000244649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000123 0.000036 0.080398 0.024976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.124940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.4711802632 304 712 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:23,24,19,21,20,22,11,12,13,15,14,16,7,8,17,18,9,10,25,26,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:48O1O1N2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s15;s16;s19s21;s20s22;s1s5;s2s6s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602405 0.000000 2.893775 4.089035 0.000000 4.087672 2.895670 6.100052 0.000000 2.376067 2.700916 1.394885 4.807776 0.000000 2.699710 2.376316 4.806578 1.394934 3.591466 0.000000 6.265159 7.034393 3.547894 9.393608 4.679478 8.172614 0.000000 7.028123 6.258262 9.385451 3.543002 8.165847 4.674888 12.554335 0.000000 7.113152 7.131401 4.313946 9.743902 5.162798 8.646161 1.523611 12.939119 0.000000 7.113625 7.097794 9.722592 4.303413 8.627556 5.149864 12.922959 1.523475 13.468173 0.000000 5.224525 6.229666 2.439024 8.501472 3.701619 7.235561 1.565034 11.794929 2.583433 12.135551 0.000000 6.226373 5.228440 8.500879 2.439736 7.236908 3.701617 11.803210 1.565006 12.158803 2.583142 10.919227 0.000000 7.193073 6.713986 4.621427 9.356446 5.155357 8.378695 2.561768 12.402542 1.418759 13.022675 3.559059 11.711124 0.000000 6.692471 7.165706 9.325148 4.606240 8.349648 5.137477 12.374185 2.562237 13.009706 1.418720 11.676376 3.558978 12.573881 0.000000 8.143169 7.995430 5.263507 10.707862 6.109419 9.636736 2.557072 14.009639 1.419971 14.588552 3.297855 13.134071 2.438198 14.204545 0.000000 7.972375 8.133590 10.685410 5.255109 9.618855 6.096154 13.991390 2.556780 14.587245 1.419978 13.109250 3.297659 14.216894 2.437720 15.669916 0.000000 4.194269 4.732298 1.312081 7.098420 2.298498 5.887084 2.558999 10.440563 3.111811 10.876633 1.505429 9.532031 3.566345 10.506528 3.969626 11.874193 0.000000 4.728546 4.195917 7.096036 1.312144 5.886597 2.297794 10.446786 2.558884 10.896590 3.106828 9.529526 1.505533 10.538420 3.562001 11.894014 3.962471 8.183759 0.000000 8.260818 7.229154 5.744436 9.979649 6.082249 9.136339 3.864450 12.988479 2.464861 13.737855 4.767066 12.280180 1.414243 13.376542 2.820987 14.954791 4.659401 11.214575 0.000000 7.198362 8.229583 9.938063 5.727546 9.098932 6.060025 12.946547 3.864817 13.711530 2.464992 12.233031 4.766634 13.364067 1.414283 14.928375 2.820431 11.171965 4.652774 14.261564 0.000000 9.100812 8.434597 6.272561 11.258525 6.910268 10.303945 3.859942 14.533585 2.464339 15.232833 4.573495 13.646199 2.820420 14.922222 1.412702 16.344549 4.974347 12.499050 2.443800 15.739174 0.000000 8.403537 9.085588 11.226392 6.261295 10.277746 6.892382 14.502793 3.859875 15.219000 2.464642 13.609775 4.573023 14.922867 2.820177 16.331194 1.412686 12.468922 4.965605 15.753707 2.443339 17.095749 0.000000 9.156974 8.082355 6.484092 10.919989 6.901178 10.075209 4.375970 14.052085 2.852567 14.833370 5.186280 13.243408 2.450334 14.536267 2.450536 16.007448 5.269249 12.182228 1.413638 15.429026 1.414970 16.824418 0.000000 8.047643 9.132206 10.878926 6.469363 10.040107 6.879529 14.009979 4.376518 14.807665 2.853264 13.196353 5.186056 14.525228 2.450617 15.981520 2.450586 12.141444 5.261030 15.431165 1.413617 16.811200 1.414913 16.554264 0.000000 1.265034 2.468008 2.420043 3.734819 1.377755 2.398316 5.857721 7.003529 6.466745 7.354875 4.858005 6.099784 6.416259 7.072352 7.460438 8.305373 3.576801 4.678413 7.355284 7.785399 8.282897 8.922070 8.238501 8.686308 0.000000 2.467868 1.265012 3.734897 2.420875 2.398968 1.377724 7.010160 5.851398 7.372662 6.451147 6.100390 4.859430 7.097778 6.391751 8.324291 7.447010 4.680206 3.576795 7.818637 7.325782 8.948474 8.263658 8.719172 8.212236 1.550698 0.000000 5.929393 6.852068 3.492856 9.054103 4.545105 7.836320 1.105494 12.047081 2.170141 12.366347 2.184671 11.414136 2.667208 11.731109 3.450532 13.477312 2.803772 10.058557 4.073076 12.275385 4.623989 13.956664 4.876214 13.391390 5.594220 6.748416 0.000000 7.033235 8.078098 4.395703 10.367774 5.631540 9.108199 1.107056 13.513056 2.167527 13.814263 2.168988 12.768697 3.362980 13.219552 2.770010 14.854098 3.480498 11.381880 4.559233 13.716072 4.138818 15.300532 4.873233 14.760117 6.753758 7.989254 1.778841 0.000000 6.851373 5.915834 9.046763 3.486475 7.828665 4.541834 12.048288 1.105442 12.383133 2.170156 11.406657 2.184479 11.759590 2.668344 13.496198 3.450354 10.051633 2.807157 12.316949 4.074260 13.987468 4.624298 13.433012 4.877406 6.743220 5.585890 11.486746 13.024171 0.000000 8.073687 7.033151 10.364344 4.394671 9.106574 5.630068 13.518991 1.107102 13.837665 2.167409 12.765953 2.169206 13.255372 3.363432 14.880618 2.769457 11.381477 3.480861 13.766906 4.559594 15.340850 4.138531 14.812177 4.873682 7.986443 6.752367 13.028110 14.498122 1.778760 0.000000 4.923883 6.576234 2.512594 8.561063 3.902796 7.225555 2.199769 11.764644 3.523521 11.968141 1.104135 10.925924 4.486967 11.438161 4.253623 12.888273 2.132811 9.481744 5.771107 11.876356 5.589736 13.281228 6.238644 12.801088 4.830899 6.234104 2.521947 2.463485 11.421175 12.776710 0.000000 5.920814 6.723950 3.157792 9.079620 4.319081 7.846069 2.185311 12.474003 2.810475 12.856337 1.108950 11.499826 3.974879 12.478596 3.018570 13.780806 2.141957 10.132854 4.981325 13.053386 4.254235 14.305440 5.099399 13.961018 5.508150 6.680630 3.090302 2.500228 12.138055 13.418810 1.788974 0.000000 6.720519 5.931966 9.082100 3.162347 7.851500 4.321521 12.484508 2.185363 12.881392 2.813762 11.502785 1.108890 12.514907 3.979197 13.807227 3.021933 10.139270 2.141759 13.101758 4.986005 14.343306 4.258124 14.009352 5.104263 6.682634 5.514186 12.147894 13.423421 3.090085 2.497513 11.466482 12.024469 0.000000 6.575670 4.930766 8.564528 2.514487 7.230433 3.904456 11.778365 2.199348 11.997116 3.523208 10.931145 1.104139 11.477792 4.484893 12.919984 4.255764 9.488877 2.133217 11.929006 5.769303 13.324900 5.591211 12.854844 6.238731 6.236410 4.834834 11.433091 12.785814 2.518184 2.466224 11.048032 11.468987 1.789269 0.000000 6.637154 6.271896 4.328112 8.758957 4.766867 7.786548 2.763669 11.659282 2.177449 12.237197 3.715430 11.068749 1.097249 11.722559 3.433485 13.464831 3.521268 9.896015 2.178117 12.495969 3.917642 14.146040 3.442434 13.696013 5.906927 6.575056 2.423994 3.654720 10.972674 12.528356 4.490343 4.388451 11.916149 10.879724 0.000000 6.256573 6.604976 8.729002 4.313090 7.757183 4.750994 11.632544 2.765487 12.225073 2.178005 11.035476 3.716875 11.722602 1.097319 13.453451 3.433531 9.864081 3.521178 12.507837 2.177566 14.145605 3.917461 13.706489 3.442286 6.551492 5.881265 10.945678 12.495081 2.426624 3.656488 10.842685 11.881317 4.393669 4.488114 10.837535 0.000000 8.369128 8.540671 5.483060 11.182999 6.472612 10.051862 2.757836 14.546272 2.180280 15.060302 3.260793 13.621261 3.434554 14.671249 1.097701 16.084519 4.223037 12.334644 3.918639 15.330792 2.175943 16.690544 3.442431 16.333167 7.793240 8.772602 3.797536 2.624579 14.091307 15.442177 4.068380 2.713945 14.235196 13.456965 4.342569 13.968258 0.000000 8.521165 8.368671 11.167976 5.479206 10.041707 6.463765 14.536885 2.757779 15.068413 2.180523 13.604960 3.261193 14.692872 3.434380 16.094593 1.097783 12.323596 4.216944 15.367157 3.918162 16.714599 2.175554 16.369814 3.442239 8.759594 7.786667 14.080788 15.424741 3.797420 2.623987 13.433186 14.217311 2.715997 4.072975 13.988213 4.343170 16.510636 0.000000 4.793951 4.465301 2.128690 7.107706 2.550191 6.031068 2.925979 10.485716 2.901868 11.069203 2.242715 9.542387 3.095896 10.791400 3.637412 12.104759 1.108892 8.288158 3.939923 11.573189 4.378224 12.808467 4.510656 12.562264 3.927485 4.712438 3.257421 3.933834 10.060489 11.364766 3.119256 2.582953 10.183116 9.371113 3.195457 10.119027 4.089601 12.490291 0.000000 4.458556 4.793502 7.101428 2.128270 6.027323 2.548078 10.487994 2.930965 11.084783 2.901487 9.534842 2.242939 10.820632 3.101621 12.118091 3.627933 8.283771 1.108961 11.612315 3.940278 12.831735 4.366676 12.597497 4.503663 4.707831 3.925402 10.065701 11.360131 3.270691 3.935948 9.358842 10.170439 2.578769 3.119461 10.150335 3.210292 12.493636 4.078048 8.532283 0.000000 8.558003 7.212320 6.270572 9.900176 6.413819 9.169998 4.738738 12.737447 3.453866 13.549930 5.621005 12.109574 2.178214 13.201343 3.916882 14.811180 5.319463 11.132394 1.095914 14.143152 3.438747 15.658772 2.179446 15.349362 7.599886 7.888874 4.759895 5.489592 12.005418 13.468178 6.593231 5.932452 12.982877 11.705462 2.504464 12.293256 5.014527 15.215302 4.549816 11.594538 0.000000 7.179204 8.519369 9.851153 6.251583 9.125276 6.389227 12.685578 4.738966 13.513097 3.453785 12.053394 5.620370 13.178260 2.177983 14.773856 3.916334 11.080750 5.313287 14.131939 1.095924 15.632752 3.438432 15.335540 2.179478 7.850643 7.565088 11.954125 13.407137 4.760975 5.489917 11.644337 12.925794 5.937177 6.590303 12.271253 2.503126 15.168189 5.014059 11.545244 4.553048 14.024541 0.000000 9.960857 9.253977 7.115891 12.098354 7.765459 11.158216 4.733258 15.425094 3.453921 16.146013 5.329021 14.480677 3.916376 15.878595 2.177233 17.228074 5.806492 13.347640 3.438155 16.701308 1.095979 17.991116 2.180007 17.742929 9.143089 9.796296 5.584633 4.862064 14.910939 16.215295 6.310918 4.823843 15.140123 14.134048 5.013586 15.126615 2.501935 17.563131 5.215849 13.693264 4.346450 16.619188 0.000000 9.220788 9.949096 12.066287 7.105757 11.133097 7.747882 15.393776 4.732791 16.132036 3.454015 14.444018 5.328153 15.879503 3.916136 17.214510 2.177031 13.318293 5.796930 16.716491 3.437876 17.991370 1.095985 17.756842 2.180055 9.769965 9.125492 14.879667 16.173841 5.584562 4.861228 14.089495 15.102038 4.826810 6.312958 15.127270 5.013410 17.538450 2.500983 13.671970 5.200936 16.646096 4.346424 18.864562 0.000000 10.048554 8.674014 7.442171 11.530253 7.747814 10.777132 5.471620 14.607334 3.948226 15.467494 6.244809 13.796579 3.444425 15.225723 3.444144 16.652544 6.248871 12.812991 2.181571 16.175472 2.182537 17.527098 1.095661 17.304802 9.068153 9.418237 5.952041 5.948740 13.972359 15.313507 7.309816 6.106632 14.570242 13.334563 4.348396 14.387039 4.347441 16.972623 5.409799 13.297570 2.513988 16.116310 2.513927 18.461803 0.000000 8.634724 10.021296 11.483171 7.426599 10.737267 7.724281 14.556581 5.472147 15.433171 3.948904 13.741755 6.244484 15.206667 3.444707 16.617401 3.444271 12.765655 6.240107 16.169502 2.181677 17.504706 2.182665 17.296129 1.095642 9.381313 9.039224 13.922503 15.251749 5.953268 5.949183 13.272686 14.514247 6.111588 7.309838 14.369059 4.348063 16.926268 4.347236 13.256162 5.401717 16.122425 2.514246 18.438373 2.514311 18.081710 0.000000 3.241275 2.183935 2.144639 4.775197 1.037117 3.762951 4.904818 8.177453 5.077412 8.812746 4.062187 7.206450 4.888625 8.643947 5.945495 9.843502 2.558398 5.978173 5.611188 9.519831 6.553707 10.622384 6.406753 10.476285 2.048940 2.406234 4.843586 5.933451 7.797540 9.044835 4.503102 4.567911 7.862071 7.042120 4.567956 8.020210 6.425583 10.191463 2.338223 6.301911 5.853939 9.614594 7.395285 11.488709 7.159515 11.244226 0.000000 2.181518 3.241135 4.772066 2.144407 3.761591 1.037169 8.183038 4.902195 8.829559 5.065643 7.202102 4.060734 8.673289 4.875631 9.856967 5.928972 5.976238 2.556746 9.556440 5.591853 10.643736 6.531916 10.508115 6.383806 2.404586 2.048550 7.806982 9.044039 4.846759 5.931857 7.034104 7.851911 4.565886 4.503200 8.052464 4.561519 10.195728 6.411270 6.303164 2.334699 9.659845 5.834531 11.507580 7.371780 11.280403 7.134171 4.190707 0.000000 C20H22N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:23,24,19,21,20,22,11,12,13,15,14,16,7,8,17,18,9,10,25,26,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:48O1O1N2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s15;s16;s19s21;s20s22;s1s5;s2s6s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5336945 0.0447585 0.0433709 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= 20100 NPrTT= 102990 LenC2= 13084 LenP2D= 40046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.10D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.75266394609 -1142.50900996510 0.243653980991 -1143.11804276417 -0.609032799066 -1143.21127655336 -0.093233789191 -1143.22737489427 -0.016098340909 -1143.23445547425 -0.007080579988 -1143.23495501429 -0.000499540032 -1143.23501817533 -0.000063161043 -1143.23498134996 0.000036825365 -1143.23498205192 -0.000000701958 -1143.23498012466 0.000001927262 -1143.23498404832 -0.000003923666 -1143.23498423138 -0.000000183053 -1143.23498424095 -0.000000009575 -1143.23498424148 -0.000000000528 -1143.23498424165 -0.000000000169 -1143.23498424164 0.000000000012 -1143.23498424 17 1.137610811028e+03 -6.519109823919e+03 2.309792848387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 520000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 7.89D+02 1.45D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 3.36D+02 4.32D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.31D+00 1.07D-01. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 8.82D-04 2.74D-03. 95 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.55D-07 3.32D-05. 13 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.66D-11 3.39D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 4.30D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.204 -27.167 245.701 0.516 -0.558 164.576 641.261 -92.139 488.921 1.674 -1.840 297.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4629.400S 2018-01-24T07:24:51.000+01:00 -18.75814 -18.75812 -14.07121 -14.07113 -14.05153 -14.05150 -10.01873 -10.01868 -9.95224 -9.95223 -9.92094 -9.92091 -9.91552 -9.91547 -9.91277 -9.91276 -9.91200 -9.91194 -9.91160 -9.91153 -9.91039 -9.91034 -9.91009 -9.91004 -9.90968 -9.90961 -0.98909 -0.96353 -0.93553 -0.92658 -0.79940 -0.79849 -0.78291 -0.78276 -0.72714 -0.72527 -0.67879 -0.67871 -0.67790 -0.67299 -0.63051 -0.61049 -0.57974 -0.55810 -0.55631 -0.55059 -0.54918 -0.54199 -0.52888 -0.52303 -0.49643 -0.48919 -0.46301 -0.46169 -0.46124 -0.42630 -0.42607 -0.42062 -0.41316 -0.41306 -0.39709 -0.39207 -0.39060 -0.38425 -0.38325 -0.38265 -0.37703 -0.37665 -0.36856 -0.36493 -0.36248 -0.34121 -0.34029 -0.33387 -0.32764 -0.32153 -0.32032 -0.31596 -0.30587 -0.29995 -0.29976 -0.29834 -0.29833 -0.26853 -0.24393 -0.23800 -0.23142 -0.23130 -0.22880 -0.22542 -0.22009 -0.21755 -0.20481 -0.10084 -0.06194 -0.04550 -0.04430 -0.04361 -0.04029 -0.03466 0.03492 0.05560 0.06957 0.07278 0.08407 0.08777 0.08937 0.09293 0.09639 0.10417 0.10640 0.10860 0.10868 0.11700 0.12118 0.12887 0.12971 0.13503 0.13523 0.14065 0.14674 0.14761 0.15048 0.15346 0.16036 0.16106 0.17100 0.17341 0.17495 0.17698 0.18299 0.18465 0.19511 0.19784 0.21215 0.21277 0.23139 0.23186 0.24949 0.25584 0.26023 0.26142 0.26355 0.26458 0.27546 0.27586 0.28006 0.28371 0.28621 0.29102 0.29265 0.29282 0.29873 0.30258 0.30644 0.31671 0.32177 0.32898 0.32911 0.33133 0.33661 0.33993 0.34577 0.35044 0.35212 0.35514 0.35614 0.36186 0.36300 0.36729 0.36769 0.38051 0.38160 0.39342 0.39603 0.39991 0.40121 0.40277 0.40484 0.40785 0.41631 0.42659 0.42703 0.44339 0.44391 0.44647 0.45070 0.45267 0.46637 0.47488 0.47725 0.48263 0.48646 0.48983 0.49877 0.50619 0.50851 0.52759 0.53373 0.53955 0.54469 0.54554 0.56639 0.57084 0.57810 0.58361 0.60084 0.60505 0.61222 0.61349 0.62058 0.62614 0.63611 0.64291 0.64643 0.65790 0.66231 0.66380 0.71540 0.72078 0.72212 0.73175 0.73861 0.74832 0.75023 0.79009 0.79759 0.82305 0.82730 0.84422 0.84621 0.87763 0.88376 0.90061 0.90135 0.90962 0.91245 0.91548 0.92174 0.93376 0.94109 0.94149 0.97184 0.97636 1.00571 1.01218 1.02540 1.02581 1.03564 1.04636 1.06187 1.08097 1.08600 1.10097 1.10388 1.11804 1.13870 1.13993 1.14919 1.15835 1.15863 1.17357 1.22034 1.22180 1.24673 1.25296 1.29808 1.29949 1.34545 1.35034 1.38236 1.40255 1.45773 1.48679 1.48864 1.49146 1.61762 1.70186 22.29803 22.29956 22.31454 22.45851 22.45966 22.52085 22.52873 22.52904 22.54875 22.54886 22.60859 22.60870 22.64630 22.64643 22.65946 22.65968 22.66925 22.66930 22.77070 22.77077 31.42392 31.42554 31.48473 31.50813 41.51833 41.54192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.236463 -0.236469 0.073697 0.073752 -0.369630 -0.369554 -0.557177 -0.557068 0.477351 0.476828 -0.437121 -0.437279 -0.421595 -0.421327 -0.393948 -0.393842 -0.212302 -0.212027 -0.222869 -0.222644 -0.225562 -0.225448 -0.240905 -0.241177 0.129633 0.129464 0.226372 0.223482 0.226834 0.223378 0.245042 0.217911 0.217599 0.245005 0.238556 0.238677 0.231959 0.231857 0.231927 0.231631 0.228462 0.228435 0.226322 0.226285 0.230400 0.230459 0.336513 0.336575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.236463 -0.236469 0.073697 0.073752 -0.033118 -0.032979 -0.107323 -0.106857 0.477351 0.476828 0.025832 0.025325 -0.183038 -0.182649 -0.161989 -0.161985 0.019625 0.019604 0.005593 0.005792 0.000760 0.000837 -0.010505 -0.010718 0.129633 0.129464 0.00000 2.47604710e-03 4.45773769e-03 8.76957812e-02 4.05203775e+02 -2.71671843e+01 2.45701297e+02 5.15752827e-01 -5.58472187e-01 1.64576289e+02 -11.1701 -8.3965 -0.0010 -0.0003 0.0003 0.6637 4.8042 15.6525 21.3801 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3344 14.0428 21.3795 23.0978 23.4404 32.0763 33.4205 52.7939 74.4769 82.6399 98.8793 138.1008 143.3824 143.6376 158.7918 199.7877 220.4811 234.1567 250.1588 299.3717 312.4398 333.3633 342.4509 354.9703 361.9368 403.1948 403.3084 438.8983 445.2860 468.2188 479.7403 493.2066 506.4552 510.7591 569.4644 570.9651 582.5506 617.0835 617.2074 705.6008 705.8228 748.6985 752.6655 753.7052 761.8215 764.2057 766.5063 774.4068 780.7113 835.9920 855.1361 856.1762 866.1885 912.7120 914.4157 920.4536 926.9665 938.4077 939.1676 960.7271 977.8648 978.1164 989.7371 989.8834 996.5073 996.5645 998.2037 999.3524 1009.5334 1026.9280 1027.5505 1056.5244 1082.5100 1084.0999 1109.8158 1122.1035 1155.2379 1155.6602 1172.7363 1172.7643 1178.4777 1187.4658 1187.7160 1190.3136 1207.6674 1208.0421 1233.1495 1233.7431 1292.7859 1293.2561 1318.3080 1320.9797 1330.9142 1331.1204 1347.9795 1355.3114 1381.2734 1381.4190 1439.5648 1439.5933 1446.2131 1446.6641 1475.9214 1476.0590 1483.9715 1484.2521 1503.0063 1505.5690 1592.3799 1592.4675 1602.4112 1604.0983 1613.5356 1613.7533 1636.5445 1646.7706 2978.3733 2978.8354 2989.9241 2990.3420 2993.8431 2994.0638 3054.7086 3054.7374 3072.1966 3072.3024 3112.6226 3113.1628 3117.5023 3117.9105 3133.0300 3133.1266 3144.7934 3144.8968 3163.6565 3163.6921 3326.2108 3327.0522 5.5020 5.5509 5.1986 4.2839 4.3813 4.9712 6.3706 6.4222 4.7611 4.3903 6.8869 4.1879 6.5979 4.8491 3.0927 3.4358 3.2716 4.5659 4.7444 3.7504 4.1387 4.3833 2.9585 2.4999 3.4695 2.8226 2.8229 4.1177 3.9781 4.6816 3.5776 4.9247 3.5163 7.2252 2.7641 2.9214 4.8736 6.3167 6.3167 1.8419 1.8378 1.9299 2.0899 3.2257 1.5177 2.2046 1.1741 3.2785 3.6065 2.0758 1.2833 1.2546 1.9717 1.5474 1.4906 1.5707 1.5202 2.9204 2.8135 3.1835 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