Gaussian 09 GINC-KIMIK2035 CBGUSER 000036876 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:10,11,20,7,8,18,19,15,16,6,9,13,17,14,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.1/rA:43OOO1ONCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s8;s1s3;s2s12;s2;s14;s14;s4;s15s17;s16s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2390.inp" -scrdir="/scratch/" chk=000036876.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 9 12 13 14 12 17 20 6 7 8 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 35 36 15 16 18 37 19 38 18 19 39 40 41 42 43 1.4216 1.3697 1.4138 1.3741 1.2236 1.361 1.4268 1.4625 1.4624 1.4624 1.5203 1.0979 1.0987 1.5193 1.0951 1.0979 1.5193 1.0958 1.0958 1.0946 1.097 1.0971 1.0934 1.0935 1.096 1.0941 1.0955 1.506 1.097 1.0949 1.395 1.3948 1.3949 1.086 1.3949 1.0866 1.3949 1.3949 1.0847 1.0866 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 17 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 1 1 3 2 2 2 12 12 35 2 2 15 14 14 18 14 14 19 4 4 18 15 15 17 16 16 17 4 4 4 41 41 42 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 14 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 13 13 12 35 36 35 36 36 15 16 16 18 37 37 19 38 38 18 19 19 17 39 39 17 40 40 41 42 43 42 43 43 115.8467 117.0834 117.0742 110.4637 110.4542 110.4589 110.6781 113.0035 110.9192 109.2193 106.9062 105.8295 111.1833 112.1081 109.2723 110.6859 109.0676 104.2562 111.1861 114.1538 109.3134 110.5833 105.6067 105.4802 108.7372 108.1059 109.3099 111.6665 110.1144 108.8589 108.4113 113.4143 113.7125 105.7579 105.8716 109.0908 109.528 112.6238 111.7169 106.6165 107.211 108.8785 125.6936 109.3385 124.9679 108.841 111.9601 109.4052 106.417 108.7057 111.3937 119.9908 119.9968 120.0124 119.9875 122.1488 117.8447 119.9933 120.3152 119.6914 119.996 120.0074 119.9965 120.0055 116.1802 123.8134 120.0047 119.6616 120.3337 107.1698 111.547 111.5615 106.9608 106.9638 112.2822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 14 14 14 13 13 20 20 17 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 3 3 3 2 2 16 16 2 2 15 15 14 14 37 37 14 14 38 38 4 4 19 19 4 4 18 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 12 12 13 13 13 14 14 17 17 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 27 28 3 13 12 35 36 15 16 18 19 41 42 43 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 35 36 2 35 36 18 37 18 37 19 38 19 38 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 -179.9972 -58.5921 59.7616 -0.0059 -179.9753 150.6605 33.3007 -90.6884 30.0125 -149.9942 0.0144 179.9607 -179.9304 63.3088 -63.1581 159.2704 -77.8767 40.7783 -78.2252 44.6277 163.2828 62.5008 -173.0041 -57.941 -60.0009 64.4942 179.5574 177.4919 -56.5602 61.2874 -60.0009 65.947 -176.2053 179.2611 60.0603 -60.9971 54.2364 -64.9643 173.9782 -59.8355 -179.0363 59.9063 -175.6314 67.2359 -58.1782 59.0745 -58.0582 176.5277 -55.0688 -172.2016 62.3843 -166.8239 74.7178 -48.191 65.2725 -53.1858 -176.0945 -48.3633 -166.8216 70.2697 178.8929 -60.2789 59.8037 -1.0767 119.7515 -120.1659 179.9936 1.6136 0.0003 -178.3797 179.9977 0.0277 -0.009 -179.979 -0.0039 -179.6647 178.4449 -1.2158 0.0212 -179.9803 179.9914 -0.01 179.9625 -0.404 0.0161 179.6497 -179.9711 0.0304 -0.0248 179.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 10375 LenP2D= 32158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.95D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00233 0.00321 0.00395 0.00501 0.00543 0.00804 0.00957 0.00982 0.01347 0.01901 0.02018 0.02132 0.02152 0.02156 0.02157 0.02157 0.02162 0.02166 0.02170 0.02185 0.02227 0.02269 0.03898 0.04261 0.04391 0.04907 0.05326 0.05483 0.05511 0.05565 0.05657 0.05681 0.05707 0.05753 0.05762 0.06640 0.07700 0.08943 0.09616 0.10089 0.10149 0.10683 0.11045 0.11270 0.12769 0.12975 0.13267 0.13466 0.14199 0.14737 0.15984 0.15992 0.16000 0.16001 0.16002 0.16005 0.16013 0.16018 0.16053 0.16092 0.16218 0.16707 0.19518 0.20059 0.20999 0.21991 0.22088 0.22398 0.22912 0.23016 0.23325 0.24550 0.24655 0.25043 0.25130 0.25381 0.26216 0.26674 0.29764 0.30440 0.30594 0.31743 0.31898 0.33264 0.33857 0.33932 0.33978 0.34011 0.34032 0.34104 0.34166 0.34185 0.34203 0.34218 0.34226 0.34239 0.34300 0.34311 0.34377 0.34397 0.34454 0.34575 0.35030 0.35214 0.35236 0.35347 0.35607 0.36674 0.37822 0.40416 0.41466 0.42647 0.42897 0.43693 0.46111 0.46562 0.46830 0.47291 0.50830 0.51451 0.54243 0.95043 RFO step: Lambda=-2.80786782D-08. 1 2 3 0.00126080 0.00000107 0.00000000 0.00000036 0.00000014 0.00000014 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 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 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 2.82818 2.64225 2.74114 2.66818 2.34984 2.65937 2.76348 2.79964 2.80359 2.80702 2.90008 2.10631 2.08841 2.93589 2.08927 2.09162 2.90992 2.11512 2.09112 2.08707 2.08523 2.08997 2.08841 2.08987 2.08888 2.08780 2.08663 2.88478 2.09610 2.09908 2.66900 2.68097 2.67951 2.06792 2.64913 2.06718 2.66999 2.68409 2.06748 2.06731 2.07870 2.09428 2.09423 2.02769 2.03771 2.04610 1.99979 1.97383 2.01984 1.90804 1.97388 1.91023 1.90720 1.89907 1.86384 2.02856 1.88859 1.87312 1.90800 1.90663 1.85068 1.97779 1.95420 1.87216 1.91061 1.89176 1.85156 1.86344 1.89786 1.90304 1.96268 1.94309 1.89249 1.92251 1.94901 1.94321 1.87943 1.88193 1.88521 1.92127 1.95733 1.92316 1.87505 1.89539 1.88992 2.17151 1.87966 2.23194 1.88762 1.95177 1.94587 1.90026 1.89384 1.88332 2.18382 2.00454 2.09482 2.09234 2.11959 2.07125 2.09571 2.07071 2.11677 2.18100 2.01064 2.09154 2.09392 2.07443 2.11483 2.09804 2.11382 2.07132 1.83662 1.94464 1.94495 1.91318 1.91311 1.91000 -3.00747 -0.88579 1.17456 0.02435 -3.10464 -3.10944 1.08154 -1.02870 -0.01492 3.12721 0.00396 -3.13752 3.14098 1.06888 -1.07001 2.40984 -1.74420 0.33138 -1.50741 0.62175 2.69732 1.21653 -2.91310 -0.92290 -1.12849 1.02506 3.01526 2.84214 -1.26951 0.75495 -1.08442 1.08711 3.11158 3.08400 1.00390 -1.12390 0.91523 -1.16486 2.99052 -1.11382 3.08927 0.96146 -3.10314 1.09258 -1.01629 1.03661 -1.05085 3.12346 -0.98137 -3.06884 1.10548 -3.02413 1.17253 -0.93410 1.06405 -1.02247 -3.12910 -0.94820 -3.03472 1.14184 -3.00874 -0.88446 1.16110 0.14602 2.27029 -1.96733 3.14089 -0.00247 -0.00126 3.13856 -3.14141 -0.00113 0.00069 3.14096 0.00076 -3.14116 -3.13912 0.00215 0.00039 3.14072 -3.13985 0.00048 -3.14115 0.00077 0.00032 -3.14094 3.14059 0.00023 -0.00090 -3.14125 0.00002 0.00004 -0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00008 0.00006 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00007 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00008 -0.00013 0.00001 -0.00015 0.00010 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0.00032 0.00003 0.00001 0.00004 0.00007 0.00005 0.00008 0.00006 0.00004 0.00007 -0.00004 -0.00010 -0.00001 -0.00003 -0.00010 -0.00001 0.00006 0.00002 -0.00001 -0.00005 -0.00009 -0.00007 -0.00002 0.00000 0.00003 0.00003 0.00007 0.00006 0.00003 0.00000 0.00001 -0.00002 0.00006 0.00007 -0.00002 -0.00002 -0.00009 -0.00006 -0.00001 0.00002 0.00010 0.00005 -0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00010 0.00001 -0.00003 -0.00007 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00008 0.00002 0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00008 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00013 0.00011 -0.00002 0.00009 -0.00002 0.00003 -0.00010 0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00008 -0.00009 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00006 -0.00054 -0.00055 -0.00056 0.00035 0.00066 0.00070 0.00062 0.00055 -0.00066 -0.00054 0.00024 0.00021 0.00028 0.00033 0.00025 0.00034 0.00034 0.00038 0.00018 0.00019 0.00022 -0.00015 -0.00014 -0.00019 0.00004 0.00004 -0.00001 0.00024 0.00028 0.00027 0.00008 0.00012 0.00010 -0.00032 -0.00023 -0.00031 -0.00032 -0.00023 -0.00030 -0.00033 -0.00024 -0.00032 -0.00026 -0.00020 -0.00027 -0.00026 -0.00020 -0.00027 -0.00024 -0.00017 -0.00024 -0.00011 -0.00007 -0.00009 -0.00017 -0.00013 -0.00014 -0.00015 -0.00011 -0.00013 0.00225 0.00237 0.00235 0.00257 0.00269 0.00267 0.00010 0.00002 -0.00003 -0.00011 -0.00009 -0.00012 0.00003 0.00000 0.00003 0.00003 0.00010 0.00011 -0.00002 -0.00001 0.00001 0.00003 -0.00006 -0.00006 -0.00002 -0.00002 0.00005 0.00004 0.00001 0.00000 -0.00001 0.00005 0.00006 0.00005 -0.00003 0.00001 0.00005 0.00000 0.00005 0.00009 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00009 0.00005 -0.00007 -0.00016 -0.00007 -0.00018 0.00008 0.00004 -0.00004 0.00007 -0.00018 0.00002 0.00004 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00011 -0.00011 0.00014 0.00013 -0.00008 0.00002 -0.00006 0.00004 0.00006 -0.00004 -0.00005 0.00004 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00004 -0.00008 0.00002 -0.00003 0.00006 0.00003 -0.00003 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00007 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00010 -0.00187 -0.00183 -0.00179 0.00023 0.00054 0.00106 0.00101 0.00097 -0.00124 -0.00104 -0.00014 -0.00010 0.00040 0.00046 0.00037 0.00124 0.00141 0.00144 0.00072 0.00089 0.00092 -0.00058 -0.00060 -0.00063 -0.00010 -0.00012 -0.00015 -0.00008 -0.00005 -0.00005 -0.00059 -0.00057 -0.00056 0.00024 0.00036 0.00030 0.00009 0.00022 0.00015 0.00013 0.00026 0.00019 0.00009 0.00015 0.00002 0.00014 0.00020 0.00007 0.00014 0.00020 0.00008 -0.00008 -0.00006 -0.00004 -0.00010 -0.00008 -0.00007 -0.00010 -0.00007 -0.00006 0.00222 0.00227 0.00233 0.00254 0.00260 0.00266 0.00016 0.00005 -0.00005 -0.00016 -0.00018 -0.00019 0.00001 0.00000 0.00006 0.00006 0.00017 0.00017 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00002 0.00000 0.00002 2.82817 2.64230 2.74120 2.66823 2.34981 2.65938 2.76353 2.79964 2.80364 2.80711 2.90009 2.10632 2.08842 2.93585 2.08926 2.09163 2.90990 2.11510 2.09111 2.08707 2.08522 2.08998 2.08841 2.08986 2.08889 2.08781 2.08662 2.88478 2.09606 2.09908 2.66900 2.68097 2.67955 2.06790 2.64913 2.06718 2.66995 2.68408 2.06748 2.06731 2.07871 2.09426 2.09421 2.02760 2.03775 2.04603 1.99963 1.97376 2.01966 1.90812 1.97392 1.91020 1.90727 1.89888 1.86386 2.02860 1.88853 1.87313 1.90800 1.90664 1.85068 1.97777 1.95421 1.87217 1.91063 1.89174 1.85156 1.86334 1.89775 1.90317 1.96282 1.94302 1.89251 1.92245 1.94905 1.94327 1.87939 1.88188 1.88526 1.92129 1.95732 1.92318 1.87502 1.89540 1.88990 2.17148 1.87962 2.23200 1.88762 1.95181 1.94579 1.90028 1.89381 1.88338 2.18385 2.00451 2.09482 2.09234 2.11966 2.07118 2.09570 2.07071 2.11677 2.18099 2.01063 2.09156 2.09390 2.07438 2.11490 2.09804 2.11383 2.07132 1.83658 1.94461 1.94494 1.91315 1.91311 1.91010 -3.00934 -0.88762 1.17277 0.02458 -3.10410 -3.10838 1.08255 -1.02773 -0.01616 3.12617 0.00381 -3.13762 3.14138 1.06934 -1.06964 2.41108 -1.74278 0.33281 -1.50669 0.62264 2.69824 1.21595 -2.91370 -0.92353 -1.12859 1.02494 3.01511 2.84206 -1.26956 0.75491 -1.08502 1.08654 3.11101 3.08424 1.00427 -1.12361 0.91533 -1.16465 2.99066 -1.11368 3.08953 0.96165 -3.10305 1.09273 -1.01627 1.03675 -1.05066 3.12353 -0.98123 -3.06863 1.10555 -3.02422 1.17247 -0.93414 1.06395 -1.02255 -3.12917 -0.94829 -3.03479 1.14178 -3.00652 -0.88219 1.16343 0.14856 2.27289 -1.96467 3.14105 -0.00242 -0.00131 3.13841 -3.14158 -0.00132 0.00070 3.14096 0.00082 -3.14109 -3.13895 0.00232 0.00041 3.14071 -3.13982 0.00048 -3.14115 0.00077 0.00028 -3.14098 3.14055 0.00021 -0.00090 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.003954 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.373248e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 9 12 13 14 12 17 20 6 7 8 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 35 36 15 16 18 37 19 38 18 19 39 40 41 42 43 1.4966 1.3982 1.4505 1.4119 1.2435 1.4073 1.4624 1.4815 1.4836 1.4854 1.5347 1.1146 1.1051 1.5536 1.1056 1.1068 1.5399 1.1193 1.1066 1.1044 1.1035 1.106 1.1051 1.1059 1.1054 1.1048 1.1042 1.5266 1.1092 1.1108 1.4124 1.4187 1.4179 1.0943 1.4019 1.0939 1.4129 1.4204 1.0941 1.094 1.1 1.1082 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 17 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 1 1 3 2 2 2 12 12 35 2 2 15 14 14 18 14 14 19 4 4 18 15 15 17 16 16 17 4 4 4 41 41 42 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 14 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 13 13 12 35 36 35 36 36 15 16 16 18 37 37 19 38 38 18 19 19 17 39 39 17 40 40 41 42 43 42 43 43 116.1778 116.7519 117.2329 114.5797 113.092 115.7283 109.3225 113.0949 109.4484 109.2743 108.8086 106.7901 116.2281 108.2084 107.3216 109.3203 109.2417 106.0364 113.3192 111.9672 107.2669 109.4701 108.3896 106.0868 106.7674 108.7393 109.036 112.4535 111.331 108.4317 110.1518 111.6699 111.3377 107.6834 107.8265 108.0146 110.0807 112.1465 110.1887 107.4323 108.5981 108.2847 124.4181 107.6967 127.8807 108.1528 111.8284 111.4903 108.8768 108.509 107.9063 125.1239 114.8518 120.0243 119.8824 121.4434 118.6741 120.0751 118.643 121.2819 124.9622 115.2013 119.8365 119.9729 118.8562 121.1709 120.2088 121.113 118.6781 105.2306 111.4196 111.4375 109.6169 109.6132 109.4351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 14 14 14 13 13 20 20 17 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 3 3 3 2 2 16 16 2 2 15 15 14 14 37 37 14 14 38 38 4 4 19 19 4 4 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 12 12 13 13 13 14 14 17 17 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 27 28 3 13 12 35 36 15 16 18 19 41 42 43 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 35 36 2 35 36 18 37 18 37 19 38 19 38 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 -172.3153 -50.7523 67.2974 1.3954 -177.883 -178.1576 61.9677 -58.9399 -0.8548 179.1758 0.2266 -179.7668 179.9651 61.2422 -61.307 138.0735 -99.9351 18.9866 -86.368 35.6235 154.5451 69.7022 -166.9085 -52.8784 -64.6579 58.7313 172.7615 162.8425 -72.7376 43.2556 -62.133 62.287 178.2802 176.7002 57.5194 -64.3949 52.4391 -66.7417 171.344 -63.8171 177.0021 55.0878 -177.7968 62.6004 -58.2291 59.3934 -60.2094 178.9611 -56.2285 -175.8313 63.3392 -173.2701 67.1812 -53.52 60.9655 -58.5832 -179.2843 -54.3277 -173.8764 65.4225 -172.388 -50.6759 66.526 8.3661 130.0783 -112.7198 179.9597 -0.1415 -0.0724 179.8264 -179.9894 -0.065 0.0395 179.964 0.0435 -179.975 -179.8581 0.1234 0.0225 179.9499 -179.8999 0.0274 -179.9749 0.044 0.0182 -179.9628 179.9424 0.0133 -0.0514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.13173 0.37767 0.45324 1.13218 0.85949 0.93606 0.88870 0.98515 1.18266 1.31375 0.15182 0.33854 0.44617 1.13251 0.85915 0.97967 0.84306 1.31336 1.06668 1.00827 0.42315 0.20324 0.35765 1.13220 0.85948 0.93843 0.87989 1.12288 1.06479 1.28864 0.29696 0.20590 0.44922 1.15938 0.83085 0.83574 0.73687 0.89975 1.16445 0.96370 0.03912 0.33181 0.07906 1.17425 0.81413 0.73243 0.62152 0.81815 0.89554 0.95337 0.02719 0.14725 0.20366 1.17427 0.81421 0.73375 0.61126 0.89543 0.84630 0.91554 0.16204 0.07791 0.17158 1.17426 0.81422 0.73370 0.59741 0.91223 0.94195 0.80830 0.10867 0.17909 0.06858 1.17432 0.81411 0.74889 0.59588 0.72172 0.92221 0.98137 -0.00415 0.10705 0.22220 1.17418 0.81438 0.72562 0.66969 0.92645 0.88975 0.92182 0.24603 0.15332 0.21745 1.17420 0.81432 0.72580 0.68147 0.88283 0.91985 0.92759 0.14369 0.22176 0.23957 1.17453 0.81390 0.80540 0.19754 0.87499 0.85607 0.74718 0.07207 0.07956 0.15896 1.17425 0.81409 0.74410 0.64018 0.80080 0.86727 0.98729 0.07160 0.12528 0.18826 1.17435 0.81403 0.77384 0.26358 0.79755 0.93051 0.84875 -0.03060 -0.02339 0.10895 1.17428 0.81405 0.74604 0.53749 0.91710 0.91289 0.82746 0.10331 0.10186 0.24692 1.17432 0.81410 0.75081 0.53233 0.90013 0.93849 0.80451 0.04803 0.18393 0.19842 1.17436 0.81402 0.77713 0.25752 0.79021 0.94060 0.84779 0.03373 -0.12378 0.14534 1.17426 0.81405 0.74534 0.52480 0.90427 0.92960 0.82911 0.06819 0.15902 0.23650 1.17431 0.81412 0.74999 0.52100 0.91467 0.90643 0.82652 0.10777 0.08205 0.22985 1.17428 0.81431 0.74854 0.67830 0.96945 0.73399 0.96389 0.22634 0.06704 0.18672 0.51949 0.28602 0.51825 0.25265 0.52147 0.23894 0.52041 0.25435 0.52187 0.28289 0.52306 0.26326 0.52013 0.25225 0.51475 0.24218 0.51327 0.26293 0.51693 0.25006 0.51755 0.23762 0.51427 0.26613 0.51760 0.26264 0.51127 0.24911 0.51099 0.25362 0.51491 0.24516 0.52122 0.23218 0.51439 0.22299 0.52024 0.23116 0.51488 0.22995 0.51661 0.23287 0.51683 0.26142 0.51698 0.26196 1.5550 -5.4432 -0.0919 5.6617 -103.3115 -120.5034 -119.3582 6.8994 -3.3011 -4.3468 11.0796 -6.1123 -4.9672 6.8994 -3.3011 -4.3468 -24.8557 0.6474 13.9800 -79.2171 -102.2799 -0.3742 -3.2552 8.6561 -3.8675 2.0190 -15344.0979 -1188.0194 -530.9695 399.2766 -45.8732 64.1346 3.7398 44.3667 11.8740 -2570.6724 -2800.7749 -280.0739 -62.9220 56.7483 4.9797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:10,11,20,7,8,18,19,15,16,6,9,13,17,14,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.1/rA:43OOO1ONCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s8;s1s3;s2s12;s2;s14;s14;s4;s15s17;s16s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618122 0.000000 2.338108 2.775769 0.000000 8.857108 5.635468 8.397175 0.000000 3.747407 7.283615 5.158356 12.587050 0.000000 2.433143 6.039650 4.267535 11.189163 1.481506 0.000000 4.844136 8.444965 6.429285 13.587532 1.483598 2.494884 0.000000 4.454505 7.765173 5.594633 13.099851 1.485410 2.475384 2.514126 0.000000 1.496607 4.863410 2.779629 10.285737 2.460615 1.534656 3.690300 3.213760 0.000000 5.557588 9.154970 7.441129 14.003410 2.579158 3.196717 1.553605 3.171886 4.665294 0.000000 5.760952 8.960362 6.555834 14.422638 2.527551 3.834145 3.085654 1.539862 4.381208 3.867639 0.000000 1.398219 2.411275 1.243484 7.932223 4.899709 3.731249 6.084288 5.465722 2.457880 6.907057 6.645462 0.000000 2.362849 1.450550 2.491537 6.519708 6.107315 4.771766 7.183300 6.704724 3.766416 7.809008 7.995269 1.526558 0.000000 4.790319 1.411938 4.184695 4.231181 8.520797 7.200665 9.620370 9.024859 6.142606 10.220197 10.279126 3.729890 2.437512 0.000000 5.140867 2.506605 5.129927 3.774063 8.848723 7.432320 9.817919 9.436111 6.606021 10.242002 10.794322 4.387546 2.880943 1.412376 0.000000 5.992267 2.385377 4.948484 3.687756 9.664855 8.412976 10.826546 10.091460 7.244234 11.500564 11.265102 4.788780 3.708251 1.418709 2.452094 0.000000 7.467453 4.235501 7.002460 1.407279 11.203041 9.818049 12.224443 11.718434 8.886429 12.681992 13.029491 6.525391 5.121686 2.827483 2.451241 2.446699 0.000000 6.548535 3.778424 6.490049 2.501099 10.238643 8.807787 11.176684 10.819434 8.019808 11.540090 12.192866 5.798686 4.297981 2.449671 1.417938 2.828699 1.412898 0.000000 7.222988 3.686574 6.333360 2.387481 10.937692 9.636241 12.058679 11.381255 8.539236 12.657390 12.596837 6.094338 4.879093 2.443623 2.827953 1.401861 1.420358 2.451651 0.000000 9.433396 6.534779 9.294887 1.462370 13.103652 11.659138 14.003823 13.670526 10.908374 14.288151 15.059466 8.673739 7.183739 5.131853 4.306881 4.894932 2.449988 2.889626 3.724730 0.000000 2.602177 6.018291 4.580369 10.953538 2.175472 1.114609 3.127171 2.626259 2.174118 3.360207 4.148873 3.899118 4.735499 7.090185 7.227987 8.328948 9.608755 8.563610 9.498248 11.368346 0.000000 2.686988 6.234341 4.726031 11.141603 2.122847 1.105140 2.516213 3.382193 2.161044 3.077657 4.640540 4.037105 4.874558 7.293067 7.370202 8.574283 9.798283 8.705823 9.733511 11.512579 1.781949 0.000000 5.704462 9.251412 7.039200 14.521360 2.109142 3.413791 1.105594 2.748610 4.408879 2.184627 2.714927 6.853040 8.056366 10.482402 10.765003 11.635468 13.144363 12.141854 12.905838 14.989566 4.072947 3.550959 0.000000 4.728202 8.256688 6.331129 13.297912 2.098564 2.667442 1.106835 3.428421 3.694082 2.184529 4.019495 5.944587 6.977025 9.392108 9.544909 10.614095 11.948622 10.884112 11.819605 13.685545 3.490612 2.282889 1.767348 0.000000 4.905322 8.206211 6.292385 13.328256 2.168659 2.875964 2.840149 1.119274 3.888881 2.905862 2.184698 6.005210 7.087868 9.382998 9.674194 10.498820 11.975514 11.016345 11.733351 13.815007 2.628583 3.682307 3.183666 3.848066 0.000000 3.976718 7.004996 4.827578 12.376398 2.099221 2.571360 3.430381 1.106571 2.832057 4.138127 2.161203 4.798293 6.065690 8.284730 8.797104 9.276245 10.995056 10.178105 10.580635 13.020778 2.594866 3.644537 3.740551 4.193971 1.778670 0.000000 2.126411 4.963923 2.622646 10.503456 2.729469 2.206721 4.154898 2.972363 1.104428 5.150260 4.011252 2.664596 4.086563 6.309217 6.937261 7.281574 9.100188 8.348127 8.621975 11.225294 2.589112 3.101257 4.708327 4.380617 3.721782 2.263598 0.000000 2.129490 5.131694 2.862095 10.572410 2.766894 2.191978 3.774948 3.746014 1.103456 4.982932 4.649594 2.787425 4.132574 6.427241 6.951703 7.468320 9.176053 8.356557 8.777004 11.230265 3.100002 2.484943 4.360115 3.538357 4.577666 3.505550 1.791092 0.000000 6.458225 10.047058 8.354069 14.802467 3.510020 4.153313 2.195618 4.168537 5.583500 1.105964 4.633582 7.811623 8.677893 11.083650 11.048103 12.384586 13.497661 12.321510 13.520048 15.032899 4.396184 3.845858 2.520978 2.500185 3.932806 5.179047 6.136773 5.767530 0.000000 6.041913 9.595275 7.838812 14.478689 2.901466 3.667713 2.214277 2.940924 5.107969 1.105141 3.498846 7.357168 8.292384 10.679248 10.740505 11.929535 13.155816 12.040044 13.098592 14.786507 3.613033 3.824093 2.548670 3.114489 2.379500 3.939420 5.389712 5.556908 1.785224 0.000000 5.078959 8.588737 7.165110 13.198535 2.865221 2.936207 2.210674 3.556733 4.461647 1.105913 4.576064 6.470098 7.195803 9.558730 9.463915 10.883821 11.908298 10.717330 11.977388 13.410497 2.879257 2.641164 3.112796 2.563803 3.182803 4.336600 5.063238 4.904473 1.787476 1.788947 0.000000 6.372892 9.371610 7.006058 14.795071 3.469639 4.623027 4.116578 2.182178 5.073449 4.701771 1.105389 7.160141 8.494131 10.683937 11.248051 11.606301 13.413712 12.629620 12.934974 15.467821 4.749891 5.524137 3.766729 5.091476 2.526534 2.460701 4.516360 5.451217 5.485645 4.136434 5.359115 0.000000 6.468927 9.822823 7.456693 15.237923 2.880785 4.306129 2.876035 2.207821 5.092641 3.462580 1.104817 7.465003 8.775538 11.119512 11.553889 12.161673 13.847764 12.948055 13.478577 15.812832 4.643698 4.925482 2.236617 3.847931 2.541886 3.098660 4.899171 5.288530 4.025380 3.029315 4.359670 1.781637 0.000000 5.725207 8.787455 6.212014 14.356895 2.747461 4.031749 3.372523 2.182664 4.262596 4.485447 1.104195 6.469158 7.908640 10.152860 10.768288 11.072235 12.952760 12.181845 12.436373 15.064472 4.570620 4.806383 2.892712 4.088742 3.104381 2.534652 3.854477 4.298605 5.184927 4.330362 5.198344 1.794346 1.790349 0.000000 2.538149 2.128605 3.226176 6.540587 6.120131 4.723261 7.187091 6.598757 3.986654 7.610801 7.988315 2.157868 1.109211 2.769895 2.871373 4.090308 5.185067 4.228291 5.123494 7.075337 4.432304 4.859855 8.121027 7.086636 6.811256 5.966152 4.276075 4.592968 8.511285 8.012177 6.904992 8.424319 8.748810 8.052598 0.000000 2.659971 2.125670 3.139304 6.498252 6.303028 4.931722 7.202238 7.109852 4.054661 7.809275 8.408112 2.154255 1.110783 2.743800 2.836755 4.063165 5.145023 4.188541 5.088809 7.030194 5.010410 4.785363 8.110027 6.837618 7.500110 6.610738 4.617767 4.241213 8.578324 8.418941 7.151847 9.018985 9.095485 8.300280 1.794945 0.000000 4.577152 2.804317 5.050357 4.661414 8.179601 6.724652 9.056937 8.831588 6.071004 9.384182 10.242015 4.099861 2.590754 2.191982 1.094295 3.453513 3.433155 2.167272 3.922067 4.947505 6.485190 6.571978 10.046471 8.768708 9.007367 8.284488 6.523594 6.464337 10.155450 9.909035 8.557352 10.744623 10.934206 10.281066 2.379758 2.352330 0.000000 6.098340 2.556721 4.660366 4.567117 9.632514 8.485564 10.861100 9.986757 7.198467 11.645179 11.055257 4.779258 4.003211 2.167302 3.433124 1.093905 3.447090 3.922381 2.180455 5.866708 8.468042 8.745699 11.593791 10.684326 10.473256 9.115917 7.106396 7.365397 12.555239 12.040456 11.116957 11.351153 11.997869 10.787124 4.514593 4.494653 4.347371 0.000000 7.045034 4.668276 7.283215 2.794054 10.637272 9.173939 11.478480 11.262458 8.538025 11.720068 12.686119 6.469940 4.944000 3.432958 2.169077 3.922632 2.189395 1.094065 3.451789 2.589762 8.878715 8.978929 12.486289 11.161467 11.381957 10.691756 8.952379 8.903156 12.450587 12.239534 10.832113 13.151119 13.382924 12.737467 4.739288 4.699461 2.471022 5.016181 0.000000 8.161469 4.563435 7.069169 2.563808 11.841433 10.580357 12.998923 12.240434 9.422745 13.644359 13.404947 6.967032 5.849164 3.443329 3.921742 2.178737 2.169222 3.433570 1.093972 4.022637 10.460222 10.718283 13.813427 12.770222 12.622737 11.399334 9.436873 9.628228 14.520638 14.067827 12.992994 13.704758 14.318550 13.204569 6.132102 6.097892 5.015715 2.535158 4.346376 0.000000 10.511337 7.524005 10.292224 2.047853 14.191928 12.751064 15.101031 14.744144 11.980741 15.386892 16.125691 9.717556 8.241430 6.112930 5.374758 5.718963 3.329557 3.963010 4.435156 1.099999 12.457052 12.610760 16.083549 14.780332 14.888877 14.076909 12.275742 12.292107 16.131067 15.880100 14.506496 16.517824 16.891267 16.121863 8.147006 8.101371 6.044716 6.614963 3.683411 4.492950 0.000000 9.251063 6.543215 9.234995 2.133176 12.888825 11.436190 13.702336 13.565559 10.724884 13.987843 14.959955 8.559443 7.062757 5.183444 4.230095 5.125038 2.773708 2.876648 4.093180 1.108243 11.208900 11.191295 14.696177 13.307332 13.730600 12.982709 11.141315 10.977833 14.673605 14.555703 13.101805 15.441441 15.664891 14.946490 7.021433 6.740528 4.738474 6.133286 2.385934 4.519180 1.804648 0.000000 9.233514 6.545727 9.281486 2.133379 12.825823 11.369979 13.721189 13.329917 10.720952 13.903025 14.755959 8.574692 7.069030 5.185466 4.229689 5.128256 2.774430 2.874867 4.096076 1.108218 10.982153 11.245170 14.731073 13.463854 13.390389 12.690253 11.025787 11.142028 14.660457 14.349139 12.991137 15.129108 15.495089 14.839371 6.791251 6.981976 4.736010 6.137693 2.380119 4.523129 1.804586 1.809329 0.000000 1.0566696 0.0751731 0.0715699 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 13861 NPrTT= 69867 LenC2= 10121 LenP2D= 31294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -939.355925485451 -939.366994754318 -0.011069268867 -939.611871627832 -0.244876873513 -938.808553168098 0.803318459733 -939.680396174171 -0.871843006073 -939.754327377355 -0.073931203185 -939.756677756561 -0.002350379206 -939.756802524668 -0.000124768107 -939.756818627810 -0.000016103142 -939.756684318737 0.000134309073 -939.756683893079 0.000000425658 -939.756684812840 -0.000000919761 -939.756684900675 -0.000000087835 -939.756684949397 -0.000000048722 -939.756684951278 -0.000000001881 -939.756684951401 -0.000000000123 -939.756684951417 -0.000000000016 -939.756684951 17 9.367180475122e+02 -5.146454571004e+03 1.793763751580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.11796208e-01 -2.14152793e+00 -3.61541106e-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 42 43 8 8 8 8 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 -0.018500494 -0.025359390 0.007522455 0.004893378 0.032886491 -0.002078150 0.010101824 0.031451152 -0.008331803 -0.030542105 0.013201924 -0.017426487 -0.003513088 0.005994619 0.003700198 -0.012896879 0.003370322 0.009550236 0.000484728 -0.006655007 0.010014003 0.002645680 0.024780764 -0.006605467 0.027067169 0.013190157 -0.005170931 0.017421616 -0.020488171 0.005544899 0.007033314 0.000801785 -0.010049692 -0.015904644 -0.008347888 0.007067215 0.008339721 -0.006876847 0.002995772 -0.000523478 -0.012155388 0.002524733 -0.003446585 -0.009079289 0.002445599 -0.002043978 0.012564358 -0.003165677 0.009632890 -0.010811484 0.007328275 0.013871316 -0.007991830 0.008402136 -0.004308360 0.012231614 -0.004392713 -0.015798798 -0.010370052 -0.003304432 -0.004268002 -0.007593734 -0.008391300 0.003645241 -0.001394708 0.005210255 0.003404148 0.004692923 -0.004260542 -0.003810541 0.000961924 0.005811037 -0.001432995 -0.012279809 -0.004763963 -0.007626744 0.003385510 0.000364331 0.002485728 0.005805071 -0.005266152 0.003201152 0.005252838 0.001166833 0.004652522 -0.006073033 0.002364586 -0.000081520 0.001089697 -0.006587058 -0.006427257 -0.000543360 -0.000256270 0.001011862 0.001786431 -0.006701803 0.005781047 -0.003678688 0.001763096 -0.000559970 0.003140986 0.004847834 -0.002664118 -0.009434653 -0.001188102 0.003222371 -0.010311668 0.005245602 0.005224671 -0.001677006 0.002667179 0.003507207 0.004287612 -0.000226186 -0.005113756 -0.004080754 -0.000824276 -0.004660047 0.001399149 -0.002541770 -0.004899021 0.002989289 -0.003058113 0.004089478 -0.003887955 0.007647516 0.007305314 -0.006173902 0.000407097 0.032886491 0.009361641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.786052391342 -939.786236837069 -0.000184445727 -939.786237129577 -0.000000292508 -939.786389851495 -0.000152721918 -939.786387179684 0.000002671811 -939.786390391143 -0.000003211459 -939.786390405426 -0.000000014284 -939.786390444901 -0.000000039475 -939.786390446584 -0.000000001683 -939.786390446764 -0.000000000179 -939.786390446758 0.000000000005 -939.786390447 11 9.352209818804e+02 -5.068138898629e+03 1.755682813690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808939 -18.793253 -18.788483 -18.766240 -13.990388 -10.034549 -9.973509 -9.960719 -9.959334 -9.952725 -9.949415 -9.927829 -9.922132 -9.921982 -9.910802 -9.909438 -9.904177 -9.903832 -9.886745 -9.885184 -1.012422 -0.972576 -0.963703 -0.935521 -0.838832 -0.775505 -0.718384 -0.693302 -0.686837 -0.684657 -0.665518 -0.640868 -0.622202 -0.579399 -0.572974 -0.557161 -0.532427 -0.510569 -0.501637 -0.491335 -0.467883 -0.455853 -0.452284 -0.436074 -0.431332 -0.423937 -0.417601 -0.410322 -0.402287 -0.398866 -0.388104 -0.385409 -0.378615 -0.372031 -0.369801 -0.357909 -0.353721 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0.638591 0.642991 0.651129 0.655864 0.683583 0.711814 0.719178 0.770327 0.771769 0.780401 0.787228 0.803769 0.828645 0.831669 0.845781 0.862296 0.866790 0.875009 0.898332 0.903289 0.913338 0.915309 0.927733 0.940153 0.949674 0.958901 0.979285 0.989041 1.002491 1.031691 1.038846 1.042655 1.043971 1.060522 1.069818 1.073205 1.080231 1.088780 1.096664 1.103770 1.108884 1.126622 1.134066 1.151408 1.164902 1.175011 1.190729 1.199892 1.229424 1.282845 1.293140 1.337126 1.357621 1.364484 1.405898 1.480067 1.483567 1.645111 1.732543 1.755008 1.841056 22.269851 22.402710 22.476074 22.513346 22.525886 22.527515 22.553825 22.572513 22.589049 22.619642 22.623471 22.638204 22.643240 22.709751 22.777280 31.523771 41.501222 41.529011 41.547300 41.580149 29.115860 29.115875 29.116595 29.116955 22.049915 15.956283 15.956812 15.956960 15.957177 15.958417 15.958386 15.957748 15.959256 15.959493 15.954961 15.954605 15.954429 15.955134 15.957449 15.957071 2.479766 2.540665 2.537191 2.824405 1.726344 1.582449 1.624519 1.638818 1.403502 1.601481 1.671736 1.621040 1.729513 1.535098 1.425502 1.502699 1.696532 1.622944 1.510515 1.298211 1.643574 1.512415 1.218853 1.124285 1.268461 1.313857 1.433424 1.152977 1.437123 1.874289 1.270452 1.260524 1.331055 1.305626 1.084187 1.591083 1.425416 1.480759 1.163178 1.146395 1.283221 1.564986 1.386030 1.304889 1.771820 1.552669 1.302565 1.285356 2.226069 2.052343 2.206076 1.905108 2.445822 1.218602 1.881828 1.742860 2.177949 1.486231 1.774569 2.337006 1.878361 1.673313 1.208295 1.186675 1.326549 1.156915 1.170181 1.448987 1.263250 1.846497 1.160974 1.326306 1.694989 1.441841 1.345077 1.666821 1.158916 1.252294 1.288999 1.476307 1.560721 1.427638 1.203629 1.142893 1.482795 1.609445 1.533612 1.487730 1.574137 1.599602 1.436377 1.186937 1.416081 1.442973 1.437722 1.200199 1.138402 1.558346 1.500992 1.195493 1.707070 1.203431 1.199455 1.680632 1.450692 1.536817 2.122299 1.356145 1.403969 1.684831 1.789262 1.694680 1.602996 1.640800 1.508387 2.057229 1.630239 1.991031 1.490114 1.590797 2.132523 2.236481 1.773526 2.016514 1.669372 1.757352 1.687399 1.762146 2.141908 2.189801 2.343201 2.223272 1.926507 2.203374 1.971528 2.241656 1.799848 2.133478 2.756982 2.201104 2.221102 1.889239 2.049339 2.385646 2.880040 2.225021 2.174928 2.736099 1.949010 2.631153 2.351371 2.546575 2.492093 2.440222 2.643700 2.565623 2.516719 2.740011 2.762876 2.641229 2.795322 2.841615 2.942771 2.829973 2.828182 2.844256 2.795005 2.833473 2.959992 2.996749 2.891274 2.886500 2.888633 2.734576 2.876110 2.573223 3.056226 2.545172 2.673166 2.615797 2.565716 2.666610 2.523557 2.718312 2.855541 2.610275 2.784420 2.717791 2.652884 2.784245 2.804945 2.699681 2.731135 2.775470 2.904316 2.763101 2.779316 2.831506 2.886948 2.983350 3.088118 3.776245 5.057668 5.191319 5.361829 5.431620 57.408644 57.408434 57.405449 57.391388 57.406428 57.404571 57.407890 57.407378 57.387887 57.380864 57.392166 57.383838 57.382829 57.397242 57.382826 80.072178 105.850117 105.842481 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|42 H 1S|2S|43 H 1S|2S 1.13240 0.85930 0.94932 0.89897 0.98012 1.17825 1.25750 0.17099 0.38284 0.46756 1.13233 0.85933 0.94575 0.90877 0.95852 1.15693 1.31578 0.16696 0.34517 0.45843 1.13256 0.85912 0.98162 0.85248 1.30699 1.05799 1.00515 0.42726 0.20544 0.36980 1.13233 0.85936 0.94517 0.90214 1.04867 1.07030 1.30980 0.27316 0.25165 0.47584 1.15934 0.83103 0.82461 0.72670 0.88652 1.16440 0.97370 0.05665 0.36204 0.10766 1.17432 0.81420 0.73219 0.63731 0.79987 0.88419 0.95436 0.03242 0.13312 0.22051 1.17435 0.81427 0.73358 0.62193 0.88723 0.85716 0.87708 0.16932 0.10362 0.14765 1.17435 0.81427 0.73359 0.61190 0.90535 0.91334 0.80417 0.10741 0.15904 0.08904 1.17448 0.81408 0.75396 0.60654 0.67232 0.91344 0.98125 0.00956 0.09799 0.22746 1.17426 0.81441 0.72585 0.67729 0.91469 0.87520 0.91511 0.22396 0.14492 0.21707 1.17424 0.81436 0.72561 0.68493 0.88405 0.90207 0.92237 0.15729 0.20125 0.22920 1.17463 0.81391 0.80437 0.24055 0.86474 0.84848 0.72492 0.06869 0.06574 0.16659 1.17431 0.81412 0.74166 0.65785 0.78543 0.86314 0.97165 0.07425 0.12927 0.17835 1.17443 0.81407 0.77351 0.30250 0.77263 0.93103 0.83586 -0.07678 -0.05659 0.19306 1.17431 0.81413 0.74430 0.54159 0.92441 0.90422 0.80821 0.06346 0.07528 0.28053 1.17435 0.81412 0.75072 0.54905 0.90844 0.93432 0.78208 0.02513 0.16960 0.23896 1.17445 0.81406 0.77403 0.31510 0.76627 0.94026 0.82789 -0.01165 -0.10903 0.19306 1.17431 0.81410 0.74353 0.54360 0.90188 0.92570 0.80761 0.02510 0.14331 0.27903 1.17436 0.81412 0.75141 0.53805 0.93414 0.90594 0.78346 0.09238 0.08836 0.24289 1.17435 0.81432 0.74796 0.68581 0.94963 0.73009 0.95553 0.22012 0.07487 0.18418 0.51212 0.28244 0.51531 0.26264 0.51739 0.25908 0.51674 0.26753 0.51329 0.29897 0.51817 0.27482 0.51282 0.25509 0.51225 0.24755 0.50875 0.27315 0.51165 0.26721 0.51170 0.26645 0.50944 0.27647 0.51253 0.27289 0.50825 0.26063 0.50711 0.25432 0.50665 0.25691 0.51683 0.24089 0.51091 0.23003 0.51559 0.24638 0.51137 0.23571 0.51314 0.24224 0.51175 0.26983 0.51182 0.27004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O 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 -0.277253 -0.247977 -0.198403 -0.268404 -0.092644 -0.382477 -0.386191 -0.312450 -0.251064 -0.682762 -0.695368 0.227389 -0.390028 0.336275 -0.330433 -0.346776 0.315564 -0.358153 -0.325120 -0.536855 0.205442 0.222050 0.223523 0.215727 0.187744 0.207007 0.232092 0.240197 0.218095 0.221140 0.221851 0.214090 0.214577 0.231120 0.238568 0.236439 0.242275 0.259069 0.238032 0.252920 0.244615 0.218416 0.218140 0.00000 7.10343838e-01 -2.05840228e+00 1.42960491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8055 -5.2319 0.3634 5.5466 -98.7658 -120.1929 -120.5413 8.7540 -3.8395 -2.9387 14.4008 -7.0262 -7.3746 8.7540 -3.8395 -2.9387 -24.8254 11.7665 34.4796 -76.8283 -101.2249 15.5916 3.9323 11.6080 10.2470 1.2353 -16521.3150 -1207.1272 -386.3820 601.8509 -21.9634 66.5175 86.0090 102.9310 95.7115 -2837.4717 -3050.3269 -262.3578 -74.5808 52.1104 12.6198 0 -939.7863904 6.278E-9 1.817E-5 10.7066714,-5.2238033,-5.4828681,6.5083741,-2.8545974,-2.1848539 C01 [X(C15H23N1O4)] 0.7103438 -2.0584023 0.1429605 @ -0.000001644 -0.000056597 -0.000006906 0.000012309 -0.000018452 -0.000012974 0.000005309 -0.000063467 0.000011146 0.000013441 0.000021690 -0.000002502 -0.000008965 0.000031553 0.000029605 -0.000000735 -0.000018074 -0.000015402 0.000009414 -0.000046987 -0.000018657 0.000017832 -0.000006895 -0.000008251 0.000025930 0.000023024 0.000009483 -0.000024796 0.000026514 -0.000011651 -0.000022657 0.000000790 0.000008436 -0.000019247 0.000127057 -0.000013658 -0.000008631 -0.000015769 0.000010421 -0.000015376 0.000011191 0.000014311 0.000030284 0.000009378 -0.000004443 0.000003255 -0.000002844 0.000004375 0.000005454 -0.000012380 -0.000003811 -0.000048822 -0.000000850 -0.000009636 0.000000800 -0.000000420 0.000005194 0.000022474 -0.000034923 0.000002870 0.000005459 -0.000004964 0.000004597 -0.000005374 0.000006754 0.000006463 -0.000001158 -0.000000268 0.000003267 0.000000240 0.000001485 0.000003913 -0.000000799 0.000005687 -0.000004720 0.000000941 0.000004646 0.000000302 -0.000010476 0.000000619 0.000000303 0.000004578 -0.000007039 0.000001283 0.000003697 -0.000004350 0.000001070 0.000004260 0.000000859 0.000002611 0.000006424 -0.000005193 0.000000873 0.000004503 0.000002218 -0.000001478 0.000002222 0.000002410 -0.000000014 0.000005572 0.000000096 0.000000818 0.000006195 0.000008244 0.000004260 0.000003702 -0.000000205 -0.000004693 -0.000016449 -0.000006466 -0.000004446 -0.000001369 -0.000000271 0.000005118 0.000010952 -0.000000981 0.000002037 0.000000045 0.000001888 0.000002379 -0.000003733 0.000001201 -0.000005118 -0.000008264 0.000010162 -0.000003313 -0.000006796 0.000009927 -0.000003461 258.16479999999984 AuxInfo=1/0/N:10,11,20,7,8,18,19,15,16,6,9,13,17,14,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.1/rA:43OOO1ONCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s8;s1s3;s2s12;s2;s14;s14;s4;s15s17;s16s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000036876 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:10,11,20,7,8,18,19,15,16,6,9,13,17,14,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.1/rA:43OOO1ONCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s8;s1s3;s2s12;s2;s14;s14;s4;s15s17;s16s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3448.inp" -scrdir="/scratch/" chk=000036876-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 000036876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000175 0.000050 0.088636 0.026374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.4486865056 246 572 246 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:10,11,20,7,8,18,19,15,16,6,9,13,17,14,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.1/rA:43OOO1ONCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s8;s1s3;s2s12;s2;s14;s14;s4;s15s17;s16s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618121 0.000000 2.338108 2.775769 0.000000 8.857108 5.635468 8.397175 0.000000 3.747408 7.283615 5.158356 12.587050 0.000000 2.433143 6.039650 4.267535 11.189163 1.481507 0.000000 4.844136 8.444965 6.429285 13.587531 1.483598 2.494884 0.000000 4.454506 7.765174 5.594633 13.099851 1.485410 2.475385 2.514126 0.000000 1.496607 4.863409 2.779629 10.285737 2.460616 1.534656 3.690300 3.213761 0.000000 5.557588 9.154971 7.441129 14.003410 2.579158 3.196717 1.553604 3.171886 4.665295 0.000000 5.760952 8.960362 6.555833 14.422638 2.527550 3.834145 3.085654 1.539862 4.381208 3.867639 0.000000 1.398219 2.411274 1.243484 7.932223 4.899709 3.731249 6.084288 5.465722 2.457879 6.907058 6.645462 0.000000 2.362848 1.450550 2.491538 6.519708 6.107315 4.771766 7.183300 6.704724 3.766416 7.809009 7.995269 1.526558 0.000000 4.790318 1.411938 4.184695 4.231181 8.520797 7.200665 9.620369 9.024859 6.142605 10.220197 10.279125 3.729889 2.437512 0.000000 5.140867 2.506606 5.129927 3.774062 8.848723 7.432320 9.817919 9.436111 6.606021 10.242002 10.794322 4.387546 2.880943 1.412376 0.000000 5.992266 2.385376 4.948484 3.687756 9.664855 8.412975 10.826545 10.091459 7.244233 11.500564 11.265101 4.788779 3.708251 1.418708 2.452093 0.000000 7.467453 4.235502 7.002460 1.407279 11.203042 9.818049 12.224444 11.718435 8.886429 12.681992 13.029490 6.525392 5.121686 2.827484 2.451242 2.446699 0.000000 6.548535 3.778425 6.490050 2.501099 10.238644 8.807787 11.176684 10.819434 8.019808 11.540091 12.192865 5.798685 4.297981 2.449672 1.417938 2.828699 1.412898 0.000000 7.222988 3.686574 6.333360 2.387482 10.937692 9.636241 12.058679 11.381255 8.539235 12.657391 12.596836 6.094338 4.879093 2.443623 2.827954 1.401861 1.420359 2.451651 0.000000 9.433396 6.534779 9.294887 1.462370 13.103652 11.659138 14.003823 13.670526 10.908374 14.288151 15.059466 8.673739 7.183739 5.131854 4.306881 4.894932 2.449988 2.889625 3.724731 0.000000 2.602177 6.018291 4.580369 10.953538 2.175473 1.114609 3.127171 2.626260 2.174118 3.360208 4.148874 3.899118 4.735499 7.090185 7.227986 8.328947 9.608755 8.563609 9.498248 11.368345 0.000000 2.686988 6.234341 4.726031 11.141602 2.122848 1.105140 2.516213 3.382194 2.161044 3.077658 4.640540 4.037105 4.874558 7.293066 7.370202 8.574282 9.798283 8.705823 9.733511 11.512579 1.781949 0.000000 5.704463 9.251412 7.039200 14.521360 2.109142 3.413791 1.105595 2.748610 4.408880 2.184627 2.714927 6.853041 8.056367 10.482402 10.765004 11.635468 13.144364 12.141855 12.905838 14.989566 4.072947 3.550959 0.000000 4.728201 8.256687 6.331129 13.297911 2.098564 2.667442 1.106836 3.428422 3.694082 2.184529 4.019495 5.944587 6.977025 9.392107 9.544908 10.614094 11.948622 10.884112 11.819605 13.685545 3.490612 2.282889 1.767349 0.000000 4.905322 8.206210 6.292385 13.328255 2.168659 2.875964 2.840148 1.119274 3.888881 2.905863 2.184699 6.005210 7.087868 9.382997 9.674194 10.498819 11.975513 11.016344 11.733350 13.815006 2.628583 3.682307 3.183666 3.848066 0.000000 3.976718 7.004995 4.827578 12.376398 2.099220 2.571360 3.430380 1.106571 2.832057 4.138127 2.161203 4.798293 6.065690 8.284729 8.797104 9.276244 10.995056 10.178105 10.580634 13.020778 2.594866 3.644536 3.740552 4.193971 1.778670 0.000000 2.126412 4.963923 2.622646 10.503457 2.729469 2.206721 4.154898 2.972364 1.104428 5.150261 4.011251 2.664596 4.086563 6.309217 6.937261 7.281573 9.100189 8.348127 8.621975 11.225294 2.589113 3.101257 4.708327 4.380617 3.721782 2.263597 0.000000 2.129490 5.131693 2.862095 10.572410 2.766894 2.191978 3.774949 3.746015 1.103456 4.982933 4.649594 2.787425 4.132574 6.427240 6.951703 7.468319 9.176053 8.356557 8.777004 11.230265 3.100002 2.484942 4.360115 3.538357 4.577666 3.505550 1.791092 0.000000 6.458225 10.047058 8.354068 14.802466 3.510019 4.153312 2.195617 4.168537 5.583500 1.105963 4.633581 7.811623 8.677893 11.083649 11.048103 12.384585 13.497662 12.321511 13.520048 15.032899 4.396184 3.845858 2.520977 2.500185 3.932806 5.179046 6.136773 5.767530 0.000000 6.041913 9.595275 7.838812 14.478688 2.901467 3.667713 2.214276 2.940924 5.107970 1.105142 3.498847 7.357168 8.292384 10.679248 10.740505 11.929534 13.155816 12.040044 13.098591 14.786507 3.613033 3.824094 2.548670 3.114489 2.379500 3.939420 5.389713 5.556908 1.785223 0.000000 5.078959 8.588737 7.165110 13.198535 2.865221 2.936207 2.210673 3.556733 4.461647 1.105913 4.576064 6.470098 7.195803 9.558729 9.463914 10.883820 11.908298 10.717330 11.977388 13.410497 2.879257 2.641164 3.112796 2.563802 3.182802 4.336600 5.063238 4.904473 1.787476 1.788946 0.000000 6.372892 9.371610 7.006058 14.795071 3.469638 4.623027 4.116578 2.182178 5.073449 4.701772 1.105390 7.160142 8.494131 10.683937 11.248051 11.606300 13.413712 12.629620 12.934974 15.467820 4.749891 5.524137 3.766729 5.091476 2.526534 2.460702 4.516360 5.451218 5.485644 4.136434 5.359115 0.000000 6.468927 9.822824 7.456693 15.237924 2.880785 4.306129 2.876035 2.207821 5.092642 3.462580 1.104818 7.465004 8.775539 11.119512 11.553889 12.161673 13.847765 12.948056 13.478577 15.812832 4.643698 4.925483 2.236616 3.847931 2.541887 3.098661 4.899171 5.288530 4.025380 3.029315 4.359670 1.781638 0.000000 5.725208 8.787455 6.212014 14.356895 2.747459 4.031749 3.372523 2.182663 4.262596 4.485446 1.104195 6.469158 7.908640 10.152860 10.768288 11.072234 12.952761 12.181845 12.436372 15.064472 4.570620 4.806382 2.892711 4.088742 3.104381 2.534652 3.854476 4.298605 5.184926 4.330361 5.198343 1.794346 1.790349 0.000000 2.538149 2.128605 3.226177 6.540586 6.120132 4.723261 7.187091 6.598757 3.986654 7.610801 7.988315 2.157867 1.109210 2.769895 2.871372 4.090307 5.185067 4.228291 5.123494 7.075337 4.432304 4.859855 8.121027 7.086636 6.811256 5.966152 4.276075 4.592968 8.511285 8.012177 6.904993 8.424319 8.748810 8.052598 0.000000 2.659970 2.125671 3.139304 6.498253 6.303028 4.931722 7.202237 7.109852 4.054660 7.809274 8.408111 2.154255 1.110784 2.743800 2.836755 4.063165 5.145024 4.188542 5.088810 7.030194 5.010409 4.785362 8.110027 6.837617 7.500109 6.610737 4.617767 4.241212 8.578323 8.418941 7.151846 9.018984 9.095485 8.300280 1.794945 0.000000 4.577151 2.804317 5.050357 4.661414 8.179601 6.724652 9.056937 8.831589 6.071003 9.384182 10.242015 4.099860 2.590754 2.191982 1.094295 3.453512 3.433156 2.167272 3.922067 4.947505 6.485190 6.571978 10.046472 8.768708 9.007366 8.284487 6.523594 6.464336 10.155451 9.909035 8.557352 10.744623 10.934206 10.281065 2.379758 2.352331 0.000000 6.098340 2.556721 4.660367 4.567117 9.632515 8.485564 10.861100 9.986757 7.198467 11.645180 11.055257 4.779258 4.003211 2.167302 3.433124 1.093905 3.447090 3.922381 2.180455 5.866708 8.468042 8.745699 11.593792 10.684326 10.473256 9.115917 7.106397 7.365397 12.555239 12.040457 11.116957 11.351154 11.997870 10.787124 4.514592 4.494653 4.347370 0.000000 7.045033 4.668276 7.283215 2.794053 10.637273 9.173939 11.478479 11.262458 8.538024 11.720068 12.686118 6.469939 4.944000 3.432959 2.169077 3.922631 2.189395 1.094064 3.451789 2.589762 8.878714 8.978929 12.486289 11.161467 11.381956 10.691756 8.952379 8.903156 12.450587 12.239534 10.832112 13.151118 13.382924 12.737467 4.739288 4.699462 2.471021 5.016180 0.000000 8.161468 4.563434 7.069169 2.563809 11.841433 10.580357 12.998922 12.240434 9.422744 13.644359 13.404946 6.967031 5.849164 3.443329 3.921741 2.178737 2.169221 3.433570 1.093971 4.022637 10.460221 10.718282 13.813427 12.770222 12.622736 11.399333 9.436873 9.628227 14.520638 14.067826 12.992993 13.704757 14.318550 13.204568 6.132101 6.097892 5.015714 2.535157 4.346376 0.000000 10.511337 7.524005 10.292225 2.047852 14.191928 12.751064 15.101031 14.744145 11.980740 15.386892 16.125691 9.717556 8.241430 6.112931 5.374758 5.718963 3.329556 3.963010 4.435157 1.100000 12.457052 12.610760 16.083550 14.780331 14.888877 14.076908 12.275743 12.292107 16.131067 15.880100 14.506496 16.517823 16.891268 16.121863 8.147006 8.101371 6.044716 6.614962 3.683411 4.492950 0.000000 9.251062 6.543215 9.234995 2.133176 12.888825 11.436189 13.702335 13.565559 10.724884 13.987843 14.959954 8.559442 7.062757 5.183444 4.230094 5.125038 2.773708 2.876648 4.093180 1.108243 11.208899 11.191294 14.696177 13.307331 13.730599 12.982708 11.141315 10.977833 14.673604 14.555702 13.101805 15.441440 15.664891 14.946490 7.021433 6.740528 4.738474 6.133286 2.385933 4.519180 1.804649 0.000000 9.233514 6.545728 9.281487 2.133378 12.825824 11.369979 13.721189 13.329918 10.720951 13.903026 14.755959 8.574691 7.069030 5.185466 4.229689 5.128256 2.774429 2.874867 4.096076 1.108217 10.982153 11.245170 14.731073 13.463854 13.390389 12.690253 11.025787 11.142028 14.660458 14.349139 12.991137 15.129108 15.495089 14.839371 6.791252 6.981977 4.736010 6.137693 2.380119 4.523129 1.804586 1.809329 0.000000 C15H23NO4 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 0 258.16479999999984 AuxInfo=1/0/N:10,11,20,7,8,18,19,15,16,6,9,13,17,14,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.1/rA:43OOO1ONCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s8;s1s3;s2s12;s2;s14;s14;s4;s15s17;s16s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0566694 0.0751731 0.0715699 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= 13861 NPrTT= 69867 LenC2= 10121 LenP2D= 31294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -939.405818801328 -939.380940186505 0.024878614823 -939.622054252322 -0.241114065817 -939.344043567793 0.278010684528 -939.753072302143 -0.409028734350 -939.785078914302 -0.032006612159 -939.786066256562 -0.000987342260 -939.786189437395 -0.000123180833 -939.786212332683 -0.000022895288 -939.786216057262 -0.000003724579 -939.786353967707 -0.000137910446 -939.786354184079 -0.000000216372 -939.786354187839 -0.000000003759 -939.786354252956 -0.000000065118 -939.786354257885 -0.000000004929 -939.786354258178 -0.000000000293 -939.786354258219 -0.000000000041 -939.786354258230 -0.000000000011 -939.786354258 18 9.352210207528e+02 -5.068138566745e+03 1.755682505228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469065007. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.46D+02 1.16D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.60D+02 3.97D+00. 129 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.67D-01 7.60D-02. 129 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.71D-04 1.93D-03. 73 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.49D-08 2.07D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.53D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 5.28D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.467 -7.307 180.377 -4.220 0.279 117.279 388.547 -6.850 349.855 -11.299 6.908 187.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2688.200S Thu May 4 20:16:42 2017 -18.80894 -18.79326 -18.78849 -18.76625 -13.99038 -10.03455 -9.97351 -9.96073 -9.95934 -9.95273 -9.94942 -9.92783 -9.92213 -9.92197 -9.91081 -9.90944 -9.90418 -9.90384 -9.88674 -9.88519 -1.01243 -0.97258 -0.96371 -0.93553 -0.83883 -0.77551 -0.71839 -0.69330 -0.68683 -0.68466 -0.66552 -0.64087 -0.62220 -0.57940 -0.57297 -0.55716 -0.53243 -0.51057 -0.50164 -0.49134 -0.46788 -0.45585 -0.45228 -0.43607 -0.43133 -0.42394 -0.41760 -0.41032 -0.40229 -0.39887 -0.38810 -0.38541 -0.37862 -0.37203 -0.36980 -0.35791 -0.35372 -0.34968 -0.33993 -0.33437 -0.32940 -0.32550 -0.31435 -0.31007 -0.30761 -0.30018 -0.29909 -0.29208 -0.28892 -0.27763 -0.26027 -0.24492 -0.23196 -0.22712 -0.17586 -0.16290 -0.05001 -0.03805 -0.01539 0.03087 0.04567 0.06190 0.07661 0.08151 0.08691 0.09221 0.09358 0.10206 0.10433 0.10808 0.11607 0.12093 0.12792 0.13255 0.13785 0.14699 0.15043 0.15239 0.15563 0.15902 0.16443 0.16695 0.16874 0.17013 0.17214 0.17911 0.18093 0.18541 0.19409 0.19464 0.20337 0.20452 0.20600 0.21767 0.22843 0.23088 0.23225 0.23300 0.24432 0.24908 0.25470 0.26345 0.27348 0.28019 0.28686 0.28858 0.29196 0.30004 0.30421 0.30936 0.31162 0.31685 0.32420 0.33597 0.33873 0.35261 0.35503 0.36101 0.37182 0.37443 0.37496 0.38553 0.39290 0.39663 0.39806 0.40366 0.41455 0.42137 0.42288 0.42999 0.43250 0.43644 0.44251 0.46426 0.47080 0.48025 0.48881 0.49206 0.49897 0.51153 0.51583 0.52262 0.56240 0.58360 0.61985 0.63862 0.64298 0.65112 0.65598 0.68358 0.71182 0.71918 0.77034 0.77177 0.78039 0.78721 0.80376 0.82865 0.83167 0.84577 0.86230 0.86678 0.87502 0.89834 0.90328 0.91334 0.91531 0.92773 0.94015 0.94968 0.95891 0.97929 0.98903 1.00248 1.03167 1.03884 1.04271 1.04396 1.06052 1.06982 1.07320 1.08023 1.08878 1.09666 1.10376 1.10888 1.12661 1.13406 1.15140 1.16489 1.17499 1.19074 1.19989 1.22941 1.28286 1.29315 1.33710 1.35762 1.36448 1.40589 1.48005 1.48357 1.64511 1.73254 1.75500 1.84104 22.26984 22.40271 22.47608 22.51335 22.52589 22.52751 22.55382 22.57251 22.58905 22.61964 22.62346 22.63821 22.64323 22.70975 22.77728 31.52378 41.50121 41.52900 41.54729 41.58014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O 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 -0.277227 -0.247947 -0.198400 -0.268418 -0.092626 -0.382405 -0.385975 -0.312634 -0.251122 -0.682658 -0.695154 0.227391 -0.389973 0.336113 -0.330372 -0.346824 0.315687 -0.358254 -0.325101 -0.536844 0.205418 0.222026 0.223431 0.215669 0.187755 0.207020 0.232089 0.240207 0.218068 0.221101 0.221795 0.214063 0.214532 0.231078 0.238545 0.236432 0.242256 0.259104 0.238063 0.252937 0.244625 0.218401 0.218130 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 O O O O N C C C C C C C C C C C C C C C -0.277227 -0.247947 -0.198400 -0.268418 -0.092626 0.045039 0.053125 0.082141 0.221175 -0.021693 -0.035481 0.227391 0.085004 0.336113 -0.088116 -0.087720 0.315687 -0.120192 -0.072164 0.144311 0.00000 7.06967336e-01 2.04143923e+00 3.07737261e-01 2.72466935e+02 -7.30748580e+00 1.80377333e+02 -4.22029544e+00 2.78879001e-01 1.17278577e+02 -17.6370 -2.3460 -0.0013 0.0005 0.0008 2.0843 10.4303 13.3584 21.6573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1472 13.2411 21.2714 28.3679 40.6663 51.3916 68.5136 82.3147 89.1835 110.6360 124.1504 156.8114 159.1373 166.2814 176.2792 203.2451 213.2030 235.6026 263.0127 267.8554 289.0339 298.8341 339.9339 361.8481 401.8125 418.8152 432.8697 479.7387 486.1400 505.1801 516.6787 533.4802 566.3161 630.4329 665.0214 715.8696 721.7152 747.7955 771.3625 786.5432 789.5685 801.8040 815.1837 831.6488 887.0134 895.7235 901.5990 925.9306 958.7418 974.1479 989.2627 997.1055 1004.0284 1031.5139 1039.5864 1063.3100 1066.8248 1084.8251 1092.1393 1109.7938 1112.0991 1114.1737 1123.7405 1154.6599 1163.1874 1177.1613 1199.3438 1203.7484 1205.5881 1233.7268 1238.4319 1271.0634 1286.5988 1297.6199 1316.4914 1331.9302 1341.2151 1356.1888 1368.7420 1376.0365 1382.0535 1386.0894 1387.7776 1426.4888 1435.5178 1454.3899 1456.7092 1464.7959 1465.6167 1468.0603 1472.9624 1473.9308 1478.4263 1481.5732 1488.3651 1496.9722 1497.1472 1589.8614 1626.7919 1678.6295 2864.0198 2912.3594 2951.0585 2952.5312 2977.2778 2986.2194 2992.3068 3008.4207 3013.6295 3021.0910 3037.1807 3039.1292 3044.3290 3073.4578 3078.4523 3081.4326 3091.6492 3094.6661 3122.0505 3146.8094 3157.3691 3167.3525 3178.3256 3.4571 4.2083 5.1211 5.4694 4.2600 2.8516 2.8647 3.4781 3.5164 2.5732 2.7446 2.1572 3.8509 3.4203 2.4201 2.4328 1.3349 1.2000 3.8738 1.9055 1.8997 4.3188 4.7870 6.0600 2.3170 3.0488 4.1699 4.5538 2.9152 3.9178 2.3489 3.7749 3.3403 6.7399 5.9517 3.5354 4.8440 3.3986 1.1341 1.1754 1.3319 1.2987 4.2487 1.5616 5.7462 2.1566 1.3887 6.0420 1.3376 2.5077 7.3250 2.8370 1.8725 5.6074 2.4200 1.9295 1.8532 2.1711 2.9709 1.3189 1.2613 1.7121 3.1950 1.3364 1.4134 1.2254 1.1789 2.0439 2.5111 1.6893 6.1193 1.1154 1.2095 1.2872 1.3266 1.3389 1.2297 1.6738 1.3662 1.2925 1.8159 1.3407 2.1697 3.6935 1.1687 1.1170 1.0629 1.0504 1.0497 1.0681 1.0819 1.0523 1.0636 1.0562 1.0778 1.1931 1.8751 7.7234 6.4002 10.9203 1.0712 1.0693 1.0519 1.0376 1.0351 1.0370 1.0604 1.1024 1.0856 1.0592 1.1037 1.0973 1.0947 1.0990 1.1002 1.0996 1.1006 1.1089 1.0987 1.0868 1.0881 1.0954 1.0977 0.0002 0.0004 0.0014 0.0026 0.0042 0.0044 0.0079 0.0139 0.0165 0.0186 0.0249 0.0313 0.0575 0.0557 0.0443 0.0592 0.0358 0.0392 0.1579 0.0805 0.0935 0.2272 0.3259 0.4675 0.2204 0.3151 0.4603 0.6175 0.4059 0.5891 0.3695 0.6330 0.6312 1.5783 1.5508 1.0675 1.4866 1.1197 0.3976 0.4284 0.4892 0.4919 1.6635 0.6364 2.6637 1.0194 0.6651 3.0520 0.7244 1.4021 4.2236 1.6619 1.1122 3.5153 1.5409 1.2853 1.2427 1.5054 2.0878 0.9571 0.9191 1.2522 2.3772 1.0498 1.1268 1.0005 0.9991 1.7450 2.1504 1.5149 5.5296 1.0618 1.1797 1.2770 1.3546 1.3994 1.3033 1.8138 1.5080 1.4419 2.0436 1.5177 2.4620 4.4282 1.4190 1.3921 1.3288 1.3279 1.3285 1.3562 1.3830 1.3469 1.3697 1.3659 1.4068 1.5753 2.4763 11.5021 9.9794 18.1298 5.1769 5.3436 5.3971 5.3293 5.4060 5.4486 5.5939 5.8786 5.8087 5.6961 5.9985 5.9714 5.9775 6.1165 6.1433 6.1518 6.1982 6.2571 6.3097 6.3407 6.3907 6.4748 6.5331 1.5834 0.0594 0.0944 0.0756 0.1402 0.0956 0.3816 0.4963 1.3588 0.8981 2.1490 0.4406 14.3298 0.4314 3.8441 5.1957 2.1592 0.2306 3.7823 0.6347 2.1749 21.6666 6.8610 0.2732 2.7187 0.0506 1.7617 3.1788 11.2550 8.1058 19.6182 2.5682 3.8100 0.2245 9.5476 0.0960 32.7884 17.6564 5.2068 4.0526 27.0011 8.0834 5.3242 74.4713 2.7887 5.9307 0.0049 50.9227 0.0273 10.8075 26.8638 15.2976 0.4775 196.1002 74.5511 13.9919 41.5323 43.4488 6.3059 72.6401 0.6370 68.0639 525.4725 0.2180 10.7927 16.3514 84.0851 47.9232 233.3631 20.0423 4.2491 0.5369 16.9262 3.5398 12.0814 3.4894 6.8304 17.2839 11.8854 16.1869 9.3008 26.3940 0.3453 2.6641 27.8108 89.3164 11.6829 13.1709 15.1385 14.3327 55.4408 3.2646 8.3442 5.1314 18.8032 41.2497 214.8646 8.3713 1.8738 186.8468 89.0004 65.4826 55.6788 63.3033 27.6237 25.0712 45.0304 21.4571 23.4962 15.9964 54.5169 6.1775 19.3605 45.5612 73.4358 38.1482 42.3992 34.0852 28.5872 21.1949 3.9647 12.0422 2.4724 8 8 8 8 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 0.00 0.02 -0.13 0.01 0.00 0.06 0.01 -0.01 0.03 0.01 0.00 0.04 0.00 0.01 -0.03 0.00 0.01 -0.05 0.02 0.07 0.09 -0.05 -0.08 -0.05 0.00 0.02 -0.12 -0.03 0.01 0.21 -0.03 -0.04 -0.05 0.00 0.00 -0.04 0.00 0.01 -0.08 0.01 0.00 0.04 0.00 0.01 -0.09 0.02 0.00 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