Gaussian 09 GINC-KIMIK2029 CBGUSER 000037070 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:10,11,20,7,8,19,18,17,16,6,9,13,15,14,12,5,3,4,1,2/E:(1,2)(4,5)/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;s4s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10127.inp" -scrdir="/scratch/" chk=000037070.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 000037070 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 16 16 17 17 18 18 19 20 20 20 9 12 13 14 12 15 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 17 18 37 19 38 19 39 40 41 42 43 1.4216 1.3697 1.4137 1.374 1.2235 1.3621 1.4263 1.4625 1.4625 1.4624 1.5203 1.0988 1.0978 1.5193 1.096 1.0957 1.5194 1.0979 1.0951 1.0971 1.0948 1.096 1.0956 1.0941 1.097 1.0934 1.0934 1.506 1.0963 1.0965 1.3949 1.395 1.395 1.3949 1.0845 1.3949 1.0845 1.3947 1.0862 1.0862 1.095 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 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 4 4 14 14 14 18 15 15 19 16 16 19 17 17 18 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 14 17 17 18 37 37 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 115.8487 117.0921 117.0322 110.459 110.4577 110.4599 110.6773 110.8929 113.066 106.8101 109.3209 105.7792 111.1814 109.1866 114.1546 105.7416 110.573 105.4956 111.1817 109.277 112.1148 109.07 110.679 104.2511 108.7402 109.2407 108.2768 110.1308 111.5023 108.9047 109.5205 111.7207 112.6247 107.2098 106.6167 108.8819 108.4303 113.702 113.3787 105.9044 105.7759 109.0749 125.6937 109.3369 124.9694 108.8427 110.719 110.6829 106.9872 106.7949 112.6028 120.557 119.4489 119.994 120.5423 119.4633 119.9945 120.0044 123.9979 115.9977 120.0034 124.0557 115.9409 120.0009 120.0669 119.9322 120.0028 120.0678 119.9294 107.11 111.6248 111.6227 106.862 106.855 112.3849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 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 4 4 14 14 14 14 37 37 15 15 38 38 16 16 39 39 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 18 18 18 18 9 9 9 12 12 13 13 13 14 14 15 15 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 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 27 28 3 13 12 35 36 15 16 14 17 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 4 17 4 17 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 -180.0 -59.7783 58.6899 -0.0006 -179.9715 -179.3347 63.3345 -62.2585 179.9836 -0.005 -179.9976 0.0564 179.9733 63.3251 -63.388 79.2673 -162.3775 -43.7631 -158.2279 -39.8727 78.7416 -177.4995 -61.2099 56.5699 59.997 176.2866 -65.9335 -62.4999 57.9468 173.0104 60.0043 -179.549 -64.4854 179.2605 59.5916 -61.4257 58.4491 -61.2198 177.7629 -55.5639 -175.2329 63.7498 166.8082 48.1792 -74.7376 48.4218 -70.2072 166.8759 -65.299 176.072 53.1552 175.4354 57.935 -67.4182 54.8666 -62.6338 172.013 -59.2682 -176.7686 57.8782 178.8999 -61.4222 59.3736 -1.0713 118.6066 -120.5975 0.0659 -179.9884 -179.9456 0.0001 179.9878 -0.0997 -0.0009 179.9116 179.947 -0.0481 0.0008 -179.9944 0.0008 179.9732 -179.9185 0.0539 -0.0009 -179.9972 179.9947 -0.0017 0.0001 179.9965 -179.9724 0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10567 LenP2D= 32632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.76D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00137 0.00205 0.00299 0.00361 0.00413 0.00588 0.00779 0.01306 0.01507 0.01852 0.02061 0.02135 0.02146 0.02155 0.02157 0.02157 0.02157 0.02160 0.02169 0.02194 0.02315 0.02427 0.04005 0.04373 0.04446 0.04908 0.05355 0.05382 0.05491 0.05571 0.05575 0.05682 0.05746 0.05809 0.05824 0.06643 0.07627 0.08959 0.09538 0.09941 0.10117 0.10727 0.10920 0.11243 0.12540 0.12909 0.13045 0.13260 0.14070 0.14296 0.15002 0.15771 0.15910 0.15980 0.15999 0.16004 0.16019 0.16029 0.16048 0.16097 0.16134 0.16205 0.18984 0.19814 0.20176 0.21430 0.22002 0.22423 0.22707 0.22991 0.23204 0.24196 0.24500 0.24884 0.24919 0.25156 0.25606 0.29840 0.30326 0.30485 0.31191 0.32320 0.33119 0.33677 0.33869 0.33920 0.33974 0.34008 0.34071 0.34091 0.34106 0.34166 0.34198 0.34205 0.34213 0.34256 0.34300 0.34358 0.34421 0.34470 0.34580 0.34856 0.35256 0.35287 0.35324 0.35911 0.36722 0.37550 0.39138 0.41403 0.41462 0.42902 0.43624 0.44234 0.46065 0.46579 0.46787 0.47344 0.49428 0.55086 0.60846 0.92583 RFO step: Lambda=-2.92454341D-08. 1 2 3 0.00175442 0.00000226 0.00000000 0.00000080 0.00000008 0.00000008 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 2.82725 2.64533 2.74591 2.65579 2.34859 2.64110 2.76636 2.80032 2.80747 2.80483 2.90024 2.08855 2.10666 2.91015 2.09069 2.11485 2.93588 2.09150 2.08901 2.08550 2.08680 2.08892 2.08664 2.08807 2.09001 2.08978 2.08839 2.88448 2.09943 2.09401 2.70744 2.66800 2.66969 2.67779 2.06763 2.67714 2.06742 2.65837 2.06902 2.06936 2.07786 2.09369 2.09354 2.02778 2.02974 2.04619 1.97332 1.99629 2.01675 1.91187 1.90869 1.97451 1.89684 1.90645 1.86364 1.97702 1.87262 1.95370 1.89215 1.91087 1.85182 2.02955 1.87321 1.88749 1.90657 1.90733 1.85145 1.86076 1.90339 1.89739 1.94287 1.96531 1.89281 1.92144 1.92337 1.95755 1.89535 1.87531 1.88908 1.92133 1.94436 1.94959 1.88137 1.87900 1.88557 2.17082 1.87603 2.23599 1.88966 1.94262 1.95192 1.88985 1.90276 1.88582 2.01431 2.18005 2.08883 2.01902 2.18079 2.08337 2.10142 2.10263 2.07914 2.10308 2.09526 2.08485 2.09406 2.08617 2.10295 2.09560 2.08636 2.10122 1.82959 1.94461 1.94424 1.91598 1.91567 1.91222 3.00224 -1.18141 0.87926 -0.03620 3.07915 3.08956 1.01437 -1.09690 -3.12538 0.01641 3.13100 -0.01065 -3.13577 1.07615 -1.06507 1.49414 -2.71194 -0.63726 -2.43211 -0.35500 1.71967 -2.84120 -0.75369 1.27110 1.09465 -3.10102 -1.07624 -1.20642 0.93369 2.92429 1.13052 -3.01255 -1.02195 -3.09179 1.11746 -1.01248 1.10698 -0.96696 -3.09690 -0.92019 -2.99412 1.15912 3.03375 0.94353 -1.16233 0.95744 -1.13277 3.04455 -1.05546 3.13751 1.03165 3.10809 1.02197 -1.08858 0.98554 -1.10058 3.07206 -1.03296 -3.11907 1.05356 2.89355 -1.28133 0.76636 -0.27557 1.83273 -2.40277 -0.00392 3.13772 3.13748 -0.00407 -3.13832 0.00576 0.00349 -3.13562 -3.13949 0.00262 0.00205 -3.13902 -0.00086 3.14127 3.13828 -0.00278 0.00057 3.14126 -3.14154 -0.00085 -0.00119 3.14131 3.13987 -0.00082 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00009 -0.00008 -0.00002 0.00000 0.00003 0.00001 -0.00009 -0.00012 -0.00011 0.00010 -0.00002 0.00003 0.00000 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00004 0.00010 0.00011 0.00009 0.00002 0.00004 -0.00001 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0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00004 0.00006 -0.00002 -0.00006 -0.00008 0.00000 0.00004 0.00002 0.00009 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00158 0.00160 0.00160 0.00012 0.00006 0.00050 0.00054 0.00048 -0.00021 -0.00023 0.00047 0.00049 -0.00038 -0.00039 -0.00039 -0.00014 -0.00020 -0.00022 -0.00020 -0.00026 -0.00028 -0.00046 -0.00043 -0.00042 -0.00041 -0.00038 -0.00037 -0.00020 -0.00024 -0.00020 -0.00026 -0.00029 -0.00026 0.00001 -0.00006 -0.00007 0.00001 -0.00006 -0.00007 0.00008 0.00001 0.00000 -0.00007 -0.00008 -0.00010 -0.00011 -0.00012 -0.00014 -0.00007 -0.00008 -0.00010 0.00000 -0.00002 -0.00001 0.00005 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00059 -0.00070 -0.00056 -0.00065 -0.00076 -0.00062 0.00014 0.00012 0.00015 0.00013 -0.00010 -0.00019 -0.00012 -0.00021 -0.00008 -0.00004 -0.00006 -0.00002 0.00003 0.00002 0.00012 0.00011 -0.00002 -0.00002 -0.00007 -0.00007 0.00004 0.00004 0.00005 0.00005 -0.00020 0.00007 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00013 -0.00012 -0.00011 0.00010 0.00000 0.00003 0.00000 0.00001 0.00006 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00007 0.00004 0.00010 0.00008 -0.00001 0.00008 0.00002 -0.00001 -0.00007 -0.00002 -0.00001 0.00012 0.00004 0.00002 -0.00007 -0.00007 -0.00005 -0.00005 0.00010 -0.00010 0.00007 -0.00005 0.00003 -0.00004 0.00018 -0.00002 -0.00007 -0.00010 0.00006 -0.00011 0.00007 0.00011 -0.00003 -0.00003 -0.00002 0.00005 -0.00005 0.00000 -0.00008 0.00006 0.00001 -0.00007 0.00010 -0.00003 -0.00011 -0.00004 0.00005 -0.00001 0.00004 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00290 0.00289 0.00305 0.00015 0.00013 0.00098 0.00108 0.00099 -0.00057 -0.00058 0.00087 0.00094 -0.00097 -0.00099 -0.00100 0.00003 0.00000 -0.00001 0.00020 0.00018 0.00017 -0.00005 -0.00004 -0.00006 -0.00026 -0.00026 -0.00028 0.00057 0.00071 0.00075 0.00080 0.00094 0.00098 -0.00013 -0.00028 -0.00024 -0.00015 -0.00030 -0.00027 -0.00009 -0.00024 -0.00020 -0.00041 -0.00035 -0.00045 -0.00049 -0.00042 -0.00052 -0.00036 -0.00029 -0.00039 -0.00169 -0.00159 -0.00158 -0.00185 -0.00175 -0.00174 -0.00190 -0.00180 -0.00178 -0.00115 -0.00126 -0.00117 -0.00117 -0.00129 -0.00119 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00006 0.00006 0.00005 0.00008 0.00000 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00004 -0.00006 2.82704 2.64541 2.74591 2.65577 2.34858 2.64111 2.76637 2.80019 2.80735 2.80472 2.90034 2.08855 2.10670 2.91016 2.09069 2.11491 2.93593 2.09150 2.08900 2.08550 2.08680 2.08893 2.08666 2.08809 2.09002 2.08979 2.08839 2.88451 2.09944 2.09400 2.70741 2.66801 2.66971 2.67779 2.06763 2.67715 2.06742 2.65839 2.06902 2.06936 2.07786 2.09369 2.09354 2.02774 2.02981 2.04622 1.97341 1.99637 2.01675 1.91195 1.90870 1.97450 1.89677 1.90643 1.86363 1.97714 1.87267 1.95372 1.89207 1.91081 1.85177 2.02950 1.87331 1.88739 1.90664 1.90728 1.85148 1.86071 1.90357 1.89736 1.94280 1.96521 1.89287 1.92133 1.92344 1.95767 1.89531 1.87528 1.88906 1.92138 1.94432 1.94959 1.88129 1.87907 1.88559 2.17075 1.87613 2.23596 1.88955 1.94258 1.95197 1.88984 1.90280 1.88589 2.01431 2.18003 2.08884 2.01901 2.18082 2.08335 2.10143 2.10262 2.07913 2.10310 2.09524 2.08485 2.09404 2.08619 2.10296 2.09560 2.08635 2.10123 1.82960 1.94459 1.94425 1.91600 1.91564 1.91223 3.00514 -1.17852 0.88231 -0.03605 3.07928 3.09055 1.01545 -1.09590 -3.12595 0.01583 3.13187 -0.00970 -3.13674 1.07516 -1.06607 1.49416 -2.71194 -0.63727 -2.43191 -0.35482 1.71984 -2.84125 -0.75372 1.27104 1.09439 -3.10127 -1.07651 -1.20586 0.93440 2.92503 1.13132 -3.01161 -1.02097 -3.09191 1.11718 -1.01272 1.10683 -0.96726 -3.09717 -0.92027 -2.99436 1.15891 3.03333 0.94318 -1.16278 0.95695 -1.13320 3.04403 -1.05582 3.13722 1.03126 3.10640 1.02038 -1.09015 0.98369 -1.10233 3.07032 -1.03485 -3.12087 1.05178 2.89241 -1.28260 0.76519 -0.27674 1.83144 -2.40396 -0.00390 3.13768 3.13752 -0.00409 -3.13832 0.00580 0.00346 -3.13560 -3.13950 0.00261 0.00211 -3.13897 -0.00081 3.14134 3.13828 -0.00275 0.00053 3.14124 -3.14157 -0.00086 -0.00120 3.14128 3.13982 -0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.007080 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283840e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 16 16 17 17 18 18 19 20 20 20 9 12 13 14 12 15 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 17 18 37 19 38 19 39 40 41 42 43 1.4961 1.3998 1.4531 1.4054 1.2428 1.3976 1.4639 1.4819 1.4856 1.4843 1.5347 1.1052 1.1148 1.54 1.1063 1.1191 1.5536 1.1068 1.1055 1.1036 1.1043 1.1054 1.1042 1.105 1.106 1.1059 1.1051 1.5264 1.111 1.1081 1.4327 1.4118 1.4127 1.417 1.0941 1.4167 1.094 1.4067 1.0949 1.0951 1.0996 1.1079 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 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 4 4 14 14 14 18 15 15 19 16 16 19 17 17 18 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 14 17 17 18 37 37 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 116.1834 116.2955 117.238 113.0626 114.3792 115.5515 109.5418 109.3598 113.1311 108.6809 109.2315 106.7789 113.2748 107.2934 111.939 108.412 109.4851 106.1015 116.2846 107.3271 108.1449 109.2384 109.2818 106.0805 106.6135 109.0562 108.7123 111.318 112.6041 108.4498 110.0903 110.2007 112.1594 108.5955 107.4474 108.2364 110.0839 111.4039 111.7034 107.7947 107.6588 108.0354 124.3786 107.4887 128.1129 108.2698 111.304 111.8367 108.2802 109.02 108.0495 115.4114 124.9074 119.6811 115.6816 124.9499 119.3685 120.4025 120.4717 119.1257 120.4975 120.0494 119.4531 119.9807 119.5289 120.4904 120.0692 119.5395 120.3913 104.8277 111.4182 111.3966 109.7777 109.7601 109.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 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 4 4 14 14 14 14 37 37 15 15 38 38 16 16 39 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 18 18 18 9 9 9 12 12 13 13 13 14 14 15 15 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 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 27 28 3 13 12 35 36 15 16 14 17 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 4 17 4 17 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 172.0159 -67.6898 50.3776 -2.0741 176.4222 177.0189 58.1189 -62.8476 -179.0711 0.9405 179.3929 -0.6099 -179.6666 61.6586 -61.024 85.6077 -155.3825 -36.5124 -139.3498 -20.34 98.5301 -162.7888 -43.183 72.8285 62.719 -177.6752 -61.6637 -69.123 53.4963 167.5493 64.7742 -172.6065 -58.5535 -177.1463 64.0257 -58.011 63.4255 -55.4025 -177.4392 -52.7227 -171.5507 66.4126 173.8208 54.0602 -66.5966 54.8574 -64.9032 174.4401 -60.4735 179.7659 59.1092 178.0807 58.5548 -62.3708 56.4674 -63.0584 176.016 -59.184 -178.7098 60.3646 165.7884 -73.4151 43.909 -15.789 105.0076 -137.6684 -0.2246 179.778 179.7645 -0.2329 -179.8122 0.3303 0.1998 -179.6577 -179.8794 0.1503 0.1177 -179.8526 -0.0493 179.9813 179.8101 -0.1593 0.0327 179.9811 -179.9969 -0.0485 -0.0681 179.984 179.901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.27127 0.19977 0.46330 1.15938 0.83085 0.83579 0.73686 0.90209 1.08301 1.04274 0.04537 0.23139 0.17326 1.17425 0.81413 0.73235 0.62194 0.82101 0.88786 0.95830 0.02333 0.14265 0.21235 1.17426 0.81422 0.73373 0.59766 0.91064 0.91553 0.83600 0.11090 0.14216 0.10393 1.17427 0.81421 0.73378 0.61122 0.89086 0.85975 0.90657 0.16211 0.10360 0.14704 1.17432 0.81411 0.74903 0.59453 0.73955 0.89438 0.99097 -0.00244 0.09757 0.22784 1.17420 0.81432 0.72580 0.68144 0.88806 0.91112 0.93109 0.15334 0.20756 0.24424 1.17418 0.81438 0.72564 0.66979 0.92522 0.89998 0.91276 0.24596 0.18762 0.18260 1.17452 0.81386 0.80278 0.20418 0.86229 0.87570 0.74183 0.08462 0.07692 0.16207 1.17423 0.81408 0.74441 0.63624 0.77771 0.89107 0.98860 0.06400 0.14181 0.17693 1.17430 0.81396 0.77333 0.24280 0.81143 0.92359 0.85815 -0.07866 0.00642 0.19667 1.17430 0.81392 0.77315 0.27131 0.96404 0.77890 0.85098 -0.03511 -0.00146 0.19447 1.17426 0.81412 0.74841 0.50878 0.95023 0.91039 0.80613 0.08361 0.04615 0.28859 1.17427 0.81410 0.74884 0.50367 0.92525 0.93377 0.80512 0.12003 0.04295 0.28830 1.17434 0.81409 0.74958 0.53020 0.91564 0.94109 0.77753 -0.01157 0.15261 0.24497 1.17435 0.81410 0.75135 0.52676 0.93762 0.92026 0.77402 0.10634 0.02234 0.24417 1.17427 0.81429 0.74873 0.67841 0.77271 0.92296 0.97224 0.09109 0.20767 0.17937 0.51813 0.25324 0.51962 0.28486 0.52292 0.26278 0.52192 0.28267 0.52047 0.25402 0.52150 0.23901 0.51465 0.24252 0.51991 0.25186 0.51424 0.26620 0.51127 0.24911 0.51761 0.26264 0.51332 0.26302 0.51759 0.23712 0.51691 0.25029 0.51264 0.25110 0.51263 0.25250 0.52137 0.21572 0.51916 0.22638 0.52098 0.25071 0.52099 0.25111 0.51613 0.22972 0.51673 0.26246 0.51665 0.26244 0.6674 2.9013 -0.8636 3.0998 -84.9029 -120.1123 -121.3510 8.2985 -2.2129 2.5904 23.8858 -11.3235 -12.5623 8.2985 -2.2129 2.5904 -162.0317 2.0986 10.5277 -56.9715 -39.6819 -11.8105 -6.9779 -6.5865 -1.2174 13.1393 -13106.0442 -1361.4373 -296.0679 408.5240 23.0946 -20.8669 -7.9133 28.0368 1.2230 -2520.2866 -2610.8099 -295.7930 40.0331 20.9790 10.8062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:10,11,20,7,8,19,18,17,16,6,9,13,15,14,12,5,3,4,1,2/E:(1,2)(4,5)/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;s4s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609825 0.000000 2.338575 2.796515 0.000000 6.109599 2.641491 4.623177 0.000000 3.748000 7.275639 5.163817 9.590817 0.000000 2.430388 6.022424 4.266193 8.461056 1.481864 0.000000 4.453396 7.735335 5.585482 9.868764 1.485647 2.475461 0.000000 4.843677 8.443909 6.444826 10.857536 1.484253 2.492927 2.512439 0.000000 1.496115 4.861449 2.780218 7.175916 2.464309 1.534740 3.209287 3.699677 0.000000 5.761739 8.943201 6.553325 10.930675 2.527208 3.833911 1.539987 3.087803 4.379238 0.000000 5.543805 9.119540 7.437657 11.610969 2.580494 3.189397 3.171525 1.553598 4.663694 3.875793 0.000000 1.399850 2.414947 1.242822 4.787305 4.903879 3.730389 5.463898 6.091212 2.458897 6.647712 6.897357 0.000000 2.360877 1.453075 2.493246 4.094426 6.107187 4.767367 6.710852 7.176656 3.763984 8.003510 7.787647 1.526402 0.000000 4.772884 1.405385 4.192338 2.396148 8.502781 7.174386 8.995447 9.602288 6.130177 10.260437 10.170236 3.722876 2.428140 0.000000 5.994981 2.399132 4.989432 1.397611 9.666150 8.402405 10.062004 10.836423 7.256485 11.253389 11.463698 4.806992 3.720125 1.432714 0.000000 5.115252 2.497865 5.117850 3.697954 8.822320 7.401696 9.425589 9.776174 6.580474 10.786291 10.184283 4.368261 2.860773 1.411846 2.459516 0.000000 7.220195 3.701130 6.375379 2.492255 10.934105 9.619483 11.357069 12.056028 8.547572 12.591286 12.606981 6.109914 4.883656 2.456379 1.412741 2.824672 0.000000 6.519184 3.773967 6.482635 4.233275 10.205782 8.769943 10.806056 11.123776 7.991270 12.183484 11.467942 5.780213 4.277377 2.454830 2.838497 1.417026 2.446020 0.000000 7.444690 4.236943 7.015167 3.767989 11.177015 9.782806 11.694112 12.186719 8.869668 13.016908 12.609684 6.518538 5.108037 2.834485 2.456473 2.445228 1.416683 1.406747 0.000000 7.527569 4.104878 5.886560 1.463897 10.921795 9.846008 11.128072 12.221156 8.525316 12.118437 13.007156 6.184970 5.557525 3.735009 2.443180 4.901773 2.880532 5.128610 4.296843 0.000000 2.678567 6.223764 4.725098 8.773194 2.122090 1.105215 3.384261 2.515439 2.159517 4.640194 3.078835 4.032153 4.857129 7.266053 8.573726 7.320376 9.718466 8.645287 9.750996 10.197116 0.000000 2.600545 5.977285 4.572910 8.406627 2.176376 1.114799 2.631685 3.114986 2.173778 4.153897 3.335755 3.896608 4.737740 7.048250 8.283273 7.207909 9.451303 8.535840 9.563822 9.792457 1.782032 0.000000 3.976008 6.968819 4.810321 8.965692 2.099603 2.571103 1.106343 3.429481 2.822772 2.161437 4.134395 4.794276 6.077023 8.255081 9.239151 8.797874 10.555238 10.179086 10.979177 10.181351 3.644819 2.605101 0.000000 4.901540 8.156922 6.275264 10.333475 2.168406 2.876190 1.119131 2.832481 3.882200 2.184895 2.898737 5.998259 7.092559 9.337891 10.439798 9.664318 11.680691 11.002432 11.936506 11.609402 3.688709 2.631544 1.778545 0.000000 4.734128 8.278619 6.360753 10.739334 2.099157 2.669220 3.427388 1.106776 3.711806 4.018852 2.184436 5.960723 6.971783 9.390259 10.654388 9.498630 11.841039 10.824458 11.918535 12.121703 2.282037 3.481840 4.194843 3.842881 0.000000 5.709213 9.262714 7.064197 11.588490 2.108786 3.413043 2.743793 1.105455 4.422567 2.714152 2.184019 6.867326 8.056737 10.476075 11.661713 10.730591 12.920713 12.097272 13.119776 12.912077 3.549786 4.062750 3.739152 3.169919 1.767701 0.000000 2.129427 5.159374 2.872432 7.393013 2.768101 2.192000 3.736306 3.791877 1.103602 4.640216 4.992593 2.791506 4.123812 6.434036 7.520741 6.917160 8.818711 8.319203 9.170581 8.710862 2.484880 3.100034 3.487887 4.569032 3.566572 4.381293 0.000000 2.125529 4.946667 2.614443 7.013173 2.739974 2.208551 2.971293 4.169734 1.104285 4.016803 5.149653 2.662245 4.090082 6.290114 7.275463 6.923239 8.621443 8.334250 9.088269 8.281385 3.101432 2.588536 2.255144 3.713368 4.403666 4.730054 1.791299 0.000000 6.377104 9.347901 7.002097 11.186130 3.470037 4.624317 2.182425 4.115022 5.072600 1.105408 4.702606 7.164753 8.510904 10.664556 11.582011 11.254768 12.922981 12.637557 13.408327 12.309044 5.525517 4.757218 2.464559 2.523709 5.089181 3.761136 5.442301 4.521706 0.000000 5.727980 8.787034 6.215916 10.682061 2.750986 4.033317 2.182932 3.386041 4.263317 1.104202 4.502492 6.474785 7.916597 10.147085 11.086195 10.758422 12.455188 12.171616 12.951847 11.831046 4.805997 4.577309 2.531629 3.104622 4.098815 2.910186 4.290317 3.865354 1.794337 0.000000 6.465978 9.805218 7.454359 11.891096 2.875974 4.302835 2.208202 2.872133 5.088962 1.104962 3.473917 7.464653 8.777369 11.097061 12.150199 11.535586 13.469167 12.926012 13.825629 13.112848 4.922268 4.644761 3.099356 2.545764 3.838298 2.223922 5.278761 4.903632 1.781940 1.789926 0.000000 6.448668 10.023445 8.359750 12.551210 3.510642 4.148408 4.165722 2.194758 5.587196 4.637887 1.105986 7.807939 8.657851 11.041294 12.362356 10.986530 13.479697 12.242627 13.425772 13.960394 3.849193 4.373069 5.174414 3.922202 2.500568 2.517941 5.784868 6.141346 5.481670 5.201174 4.030560 0.000000 5.060682 8.540055 7.153961 11.086359 2.869980 2.930388 3.562758 2.211465 4.457231 4.588110 1.105861 6.453858 7.167786 9.495990 10.828706 9.398759 11.907122 10.636121 11.820998 12.508095 2.644979 2.855165 4.337704 3.187114 2.562828 3.112810 4.911065 5.058171 5.366058 5.215210 4.375069 1.787090 0.000000 6.021944 9.539194 7.822868 11.953470 2.901719 3.656708 2.939178 2.214684 5.098977 3.511019 1.105129 7.338699 8.268199 10.613870 11.864527 10.684885 13.025132 11.971843 13.074826 13.318196 3.823367 3.584901 3.932254 2.367723 3.114760 2.549490 5.558490 5.380418 4.138708 4.350116 3.052238 1.784953 1.789131 0.000000 2.713108 2.125724 3.095673 4.612823 6.351456 4.993462 7.164170 7.253622 4.083833 8.446947 7.873835 2.151274 1.110972 2.725466 4.063885 2.801456 5.074937 4.147855 5.110399 6.048650 4.843628 5.100399 6.660448 7.573629 6.884357 8.155508 4.236354 4.637687 9.065342 8.319659 9.134888 8.644318 7.224937 8.483167 0.000000 2.488485 2.130061 3.258106 4.632254 6.079253 4.665771 6.596060 7.113141 3.953722 7.994599 7.512906 2.158763 1.108104 2.766216 4.103084 2.860650 5.128220 4.214413 5.174852 6.075193 4.758467 4.390783 5.992377 6.804881 6.996456 8.061788 4.544677 4.286786 8.456647 8.060399 8.734609 8.402361 6.791144 7.928130 1.795834 0.000000 4.531008 2.778850 5.005271 4.575680 8.134785 6.679883 8.821198 8.988694 6.020262 10.226013 9.316847 4.054099 2.547339 2.181099 3.456581 1.094143 3.918717 2.171263 3.429806 5.873029 6.496097 6.473973 8.291255 9.012646 8.680709 9.981002 6.383010 6.495715 10.753201 10.250816 10.905051 10.077233 8.489460 9.856794 2.296464 2.348846 0.000000 8.158701 4.574957 7.116264 2.768340 11.838314 10.562098 12.205806 13.002139 9.433609 13.392845 13.591784 6.983905 5.853283 3.451553 2.177298 3.918661 1.094030 3.432490 2.174418 2.559154 10.707955 10.401713 11.359396 12.551951 12.805758 13.836901 9.683550 9.432764 13.679315 13.224229 14.304976 14.482444 12.917822 13.984724 6.084459 6.135835 5.012656 0.000000 7.017141 4.667391 7.270778 5.327679 10.604004 9.138774 11.265190 11.415124 8.507198 12.687534 11.647898 6.450996 4.925739 3.441731 3.933353 2.176246 3.441928 1.094878 2.177312 6.202439 8.909936 8.869708 10.715110 11.394964 11.077763 12.428013 8.847488 8.945719 13.179315 12.728694 13.367794 12.363458 10.754861 12.183038 4.660458 4.728813 2.489203 4.340405 0.000000 8.506891 5.331524 8.107585 4.661707 12.231466 10.823267 12.754045 13.215179 9.943712 14.091286 13.596383 7.607062 6.181780 3.929523 3.443362 3.440975 2.176199 2.176405 1.095057 4.945066 10.760206 10.581439 12.046333 12.968887 12.932040 14.163132 10.243283 10.175441 14.478581 14.039407 14.891905 14.394175 12.777966 14.066265 6.137095 6.204746 4.336594 2.494518 2.516273 0.000000 7.644274 4.493887 5.772055 2.043494 10.825337 9.863410 10.947781 12.170852 8.481331 11.826878 13.036858 6.276862 5.908996 4.439364 3.317173 5.723926 3.951895 6.108253 5.363237 1.099554 10.301894 9.858348 9.964597 11.486166 12.117566 12.785553 8.629994 8.121222 11.963956 11.482766 12.852373 14.008433 12.621476 13.305783 6.477818 6.493083 6.619134 3.653071 7.195649 6.041454 0.000000 8.075729 4.640377 6.596054 2.134260 11.478319 10.370332 11.604686 12.794489 9.125433 12.639054 13.486092 6.794706 6.071891 4.109115 2.771626 5.134687 2.868959 5.181763 4.220845 1.107936 10.747519 10.206073 10.636516 12.000817 12.750287 13.516622 9.418359 8.852301 12.770394 12.427928 13.642017 14.463060 12.942850 13.742864 6.632320 6.416593 6.143143 2.354082 6.210982 4.735176 1.805817 0.000000 8.108856 4.628347 6.472725 2.133927 11.570990 10.474558 11.882399 12.818776 9.133904 12.870009 13.640545 6.755543 6.052191 4.099745 2.766759 5.126176 2.867754 5.175569 4.217677 1.107851 10.740471 10.488563 10.973674 12.402105 12.635475 13.514282 9.220983 8.976581 13.121889 12.534687 13.841073 14.554268 13.130812 14.020111 6.365826 6.648517 6.134598 2.358828 6.205042 4.734162 1.805552 1.810193 0.000000 0.8392397 0.0890989 0.0822816 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= 228 228 228 228 228 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 10489 LenP2D= 32181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.54D-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= 229 229 229 229 229 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -939.337948107144 -939.337958772247 -0.000010665103 -939.611065098120 -0.273106325873 -939.315764298187 0.295300799934 -939.716941182051 -0.401176883865 -939.747800546351 -0.030859364299 -939.750689899226 -0.002889352876 -939.750896878892 -0.000206979666 -939.750907858450 -0.000010979557 -939.750948732484 -0.000040874034 -939.750949060175 -0.000000327691 -939.750949193822 -0.000000133647 -939.750949273684 -0.000000079863 -939.750949306602 -0.000000032917 -939.750949308936 -0.000000002335 -939.750949308948 -0.000000000012 -939.750949308999 -0.000000000050 -939.750949309 17 9.367123303125e+02 -5.191828977303e+03 1.816545162695e+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. 2.62571045e-01 1.14147584e+00 -3.39750827e-01 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 -0.015735311 0.028870247 -0.003047179 -0.003068474 -0.036161899 0.002812907 0.006920795 -0.032910216 0.002914741 0.027634827 -0.022726307 0.003212780 -0.004491609 -0.003910522 0.004336758 -0.014648458 0.001099591 0.008385886 -0.000548108 -0.025905728 0.001118717 0.000079438 0.008949782 0.007756538 0.025502180 -0.016923919 0.002722801 0.008081257 -0.004652992 -0.008139653 0.019128319 0.019411709 0.002659731 -0.017428683 0.008253862 -0.001230079 0.010140936 0.002810163 -0.000207701 0.020066938 0.017320630 -0.000351012 -0.022350873 -0.005956362 -0.000590512 -0.007124349 0.016175968 -0.001585633 -0.011394141 0.015791333 -0.001865343 -0.006839239 0.010848625 -0.001216478 -0.005431160 0.010775507 -0.001175303 -0.005089172 -0.019097538 0.001365867 0.003028182 0.002577330 0.005142966 -0.001824397 0.005001152 -0.010793593 -0.007818396 -0.002358579 -0.000149353 0.001029252 0.010583234 -0.008223311 -0.004710025 0.001168911 0.005125599 0.003278569 -0.006072623 -0.002228264 0.002503073 -0.004915381 0.002906904 0.001731493 -0.007315696 -0.002977776 0.001685215 -0.003713196 -0.005643425 -0.001718288 -0.001513332 0.005326934 0.005917164 0.003483540 0.001713063 0.005123861 0.006097702 0.001431990 -0.006205733 0.000974639 -0.001432980 0.000790232 -0.002842983 -0.005904125 0.000735416 0.011541354 0.001829340 0.000990242 0.011117711 -0.003198577 0.007077087 -0.002136979 0.000563720 -0.000788910 -0.007791858 0.000578076 0.000548696 0.006123060 -0.000451142 -0.005670397 0.002579562 -0.000501587 0.005574155 -0.003895670 0.000612088 -0.007155121 0.004298077 -0.004816308 -0.007526482 0.004948091 0.003211927 0.036161899 0.009879784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.780095613374 -939.780182681477 -0.000087068103 -939.780292561464 -0.000109879987 -939.780291826382 0.000000735082 -939.780293075693 -0.000001249311 -939.780293182642 -0.000000106950 -939.780293263269 -0.000000080627 -939.780293266046 -0.000000002777 -939.780293266467 -0.000000000421 -939.780293266552 -0.000000000085 -939.780293266568 -0.000000000016 -939.780293267 11 9.352196244041e+02 -5.133049556389e+03 1.788291420044e+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 -18.806716 -18.793378 -18.786465 -18.763709 -13.989046 -10.032051 -9.971549 -9.963269 -9.961769 -9.950824 -9.945413 -9.926029 -9.920628 -9.920616 -9.905927 -9.904009 -9.901221 -9.900803 -9.885553 -9.883974 -1.010004 -0.978288 -0.959863 -0.933237 -0.837335 -0.771888 -0.717064 -0.692845 -0.685479 -0.678569 -0.662600 -0.637656 -0.625531 -0.578194 -0.571561 -0.548072 -0.534979 -0.509304 -0.500209 -0.490440 -0.459539 -0.454694 -0.449112 -0.433799 -0.429034 -0.422736 -0.417990 -0.407957 -0.407324 -0.395837 -0.391770 -0.385971 -0.376867 -0.370305 -0.368548 -0.354021 -0.349361 -0.339588 -0.337360 -0.332969 -0.327550 -0.320937 -0.313009 -0.308389 -0.306020 -0.297715 -0.290372 -0.287769 -0.276661 -0.273399 -0.269795 -0.257123 -0.229152 -0.210588 -0.177240 -0.161682 -0.047729 -0.028047 -0.021462 0.026607 0.046958 0.072157 0.079148 0.083680 0.093055 0.095168 0.096887 0.102836 0.106517 0.111187 0.117804 0.122371 0.128781 0.130636 0.134585 0.140798 0.151704 0.152252 0.155626 0.158340 0.165973 0.170420 0.172414 0.173811 0.174101 0.179262 0.182168 0.187065 0.195037 0.197727 0.204037 0.207409 0.216929 0.220746 0.231771 0.232435 0.236759 0.244759 0.250346 0.253053 0.257451 0.260239 0.265446 0.275285 0.284102 0.288789 0.298288 0.298790 0.303003 0.309586 0.313734 0.318424 0.323320 0.336291 0.341847 0.349755 0.356570 0.367442 0.370066 0.374062 0.376296 0.387190 0.393174 0.402045 0.404451 0.409680 0.411600 0.415681 0.419939 0.426209 0.433088 0.441024 0.445079 0.465569 0.467286 0.483470 0.492392 0.501959 0.509106 0.516755 0.532980 0.539767 0.566581 0.597060 0.610136 0.625681 0.634998 0.646391 0.657472 0.686725 0.713726 0.716544 0.757161 0.770472 0.777179 0.796637 0.809262 0.823308 0.840108 0.846382 0.859873 0.873804 0.878484 0.900192 0.911402 0.914267 0.925778 0.933865 0.943710 0.953228 0.972782 0.978890 0.993312 1.003374 1.017396 1.040665 1.048834 1.050803 1.063409 1.067504 1.074321 1.083990 1.090486 1.101429 1.108961 1.116669 1.126440 1.133768 1.155458 1.168670 1.174916 1.200054 1.217240 1.240751 1.284375 1.291555 1.351958 1.365098 1.406955 1.412149 1.486154 1.493983 1.648608 1.735968 1.783431 1.815844 22.269786 22.408429 22.477604 22.518233 22.528558 22.536523 22.555397 22.584315 22.590832 22.621724 22.639506 22.644715 22.659245 22.679172 22.777982 31.525634 41.502581 41.532164 41.559518 41.570195 29.115863 29.115743 29.116284 29.116916 22.049922 15.956267 15.956737 15.956218 15.955707 15.958409 15.958240 15.957746 15.958681 15.960010 15.954871 15.954916 15.955624 15.956235 15.957449 15.957081 2.478346 2.497537 2.590863 2.824217 1.725981 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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 0.85929 0.94961 0.89932 0.97448 1.18837 1.25198 0.16129 0.39641 0.46529 1.13234 0.85931 0.94857 0.90838 0.95079 1.16240 1.31408 0.14987 0.34391 0.45521 1.13256 0.85912 0.98205 0.85198 1.31119 1.05215 1.00638 0.43369 0.20480 0.35925 1.13234 0.85933 0.94837 0.90091 1.13860 0.97997 1.30770 0.31625 0.18225 0.47158 1.15934 0.83102 0.82511 0.72859 0.89310 1.05061 1.07922 0.06729 0.22876 0.22977 1.17432 0.81420 0.73222 0.63680 0.80632 0.88703 0.94487 0.03078 0.13918 0.21530 1.17435 0.81426 0.73356 0.61223 0.91516 0.87444 0.83354 0.12317 0.11322 0.11768 1.17435 0.81427 0.73360 0.62145 0.86756 0.86494 0.88885 0.15064 0.12504 0.14450 1.17447 0.81408 0.75355 0.60756 0.69971 0.89912 0.96901 0.00903 0.11350 0.21239 1.17425 0.81436 0.72563 0.68469 0.89177 0.89346 0.92298 0.17142 0.18840 0.22829 1.17426 0.81441 0.72581 0.67742 0.91211 0.88871 0.90429 0.21795 0.17987 0.18881 1.17463 0.81390 0.80432 0.24210 0.84743 0.85761 0.73296 0.07108 0.06930 0.15987 1.17432 0.81411 0.74205 0.65836 0.76383 0.87855 0.97760 0.06320 0.13975 0.18035 1.17440 0.81399 0.77163 0.30778 0.78638 0.91959 0.84187 -0.07189 -0.00400 0.20556 1.17441 0.81395 0.77107 0.33327 0.94750 0.76322 0.83490 -0.01013 -0.02371 0.20491 1.17432 0.81416 0.74720 0.52203 0.93670 0.89821 0.80376 0.08381 0.04817 0.29034 1.17432 0.81415 0.74756 0.51884 0.90985 0.92401 0.80232 0.11272 0.04332 0.28933 1.17438 0.81415 0.74995 0.53731 0.90082 0.93603 0.77645 -0.01550 0.13875 0.24829 1.17439 0.81416 0.75146 0.53421 0.93271 0.90531 0.77333 0.10569 0.00657 0.24828 1.17435 0.81431 0.74839 0.68723 0.80797 0.86585 0.96167 0.12105 0.17389 0.18312 0.51528 0.26309 0.51201 0.28289 0.51821 0.27447 0.51335 0.29931 0.51676 0.26736 0.51749 0.26028 0.51227 0.24842 0.51282 0.25516 0.50946 0.27689 0.50830 0.26065 0.51252 0.27334 0.50877 0.27336 0.51173 0.26570 0.51165 0.26737 0.50655 0.25690 0.50729 0.25101 0.51739 0.23396 0.51574 0.24199 0.51604 0.25966 0.51599 0.26010 0.51267 0.23720 0.51168 0.27047 0.51158 0.26950 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 -0.278437 -0.224846 -0.193173 -0.237294 -0.092812 -0.381022 -0.311616 -0.385204 -0.252417 -0.695249 -0.683634 0.226799 -0.392111 0.254719 0.190633 -0.318703 -0.336428 -0.260626 -0.246089 -0.537839 0.221621 0.205097 0.207322 0.187343 0.215874 0.222235 0.239314 0.232017 0.213649 0.231048 0.214136 0.217874 0.222572 0.220981 0.236544 0.241698 0.248646 0.242272 0.224303 0.223908 0.250129 0.217851 0.218914 0.00000 3.32355247e-01 9.28527250e-01 -3.65521366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8448 2.3601 -0.9291 2.6733 -86.2062 -116.5704 -122.6785 7.8262 -0.2791 4.7157 22.2788 -8.0854 -14.1934 7.8262 -0.2791 4.7157 -137.4923 -16.9532 5.4945 -61.5306 -49.0630 -20.3666 -2.2599 -9.7420 -4.7042 7.6944 -13507.8596 -1477.6220 -321.9887 396.9793 97.1283 35.3839 -13.3428 30.5465 -22.8891 -2555.2225 -2682.2451 -330.7328 58.1970 25.3392 25.7554 0 -939.7802933 3.957E-9 1.35E-5 16.5637405,-6.0112765,-10.552464,5.8185926,-0.2074725,3.5060082 C01 [X(C15H23N1O4)] 0.3323552 0.9285273 -0.3655214 @ 0.000058482 -0.000013306 0.000002421 -0.000013810 -0.000001653 0.000027273 0.000000136 0.000008848 -0.000001379 -0.000002728 0.000003550 0.000033503 -0.000018009 0.000025088 -0.000020909 0.000049426 -0.000013071 0.000006303 -0.000012422 0.000003226 0.000046687 -0.000022221 -0.000019923 0.000009646 -0.000062378 -0.000009078 0.000002306 -0.000003912 0.000008787 -0.000000927 0.000011488 0.000003606 -0.000010233 -0.000009255 -0.000025385 0.000011627 0.000002027 0.000027920 -0.000022467 0.000008594 -0.000010779 -0.000025044 0.000004652 -0.000006649 -0.000023248 -0.000006859 0.000002522 0.000004092 -0.000000125 0.000012551 0.000006079 0.000005280 0.000006429 0.000003484 -0.000004288 0.000001586 0.000001394 0.000001575 0.000000929 -0.000019140 -0.000001564 0.000000353 -0.000000112 -0.000001265 0.000003810 -0.000007660 0.000006163 -0.000001732 -0.000004313 0.000003607 0.000006044 -0.000017199 0.000006922 -0.000005858 0.000003038 -0.000002849 -0.000006740 -0.000012407 0.000007241 0.000006527 -0.000002513 -0.000002236 0.000007291 -0.000007628 -0.000003790 -0.000001502 -0.000005817 0.000004345 -0.000008435 0.000003139 0.000005631 -0.000006393 -0.000001993 -0.000005224 0.000007428 0.000005078 -0.000000637 -0.000001391 -0.000001156 0.000003372 -0.000003286 0.000004082 0.000000171 -0.000012589 0.000008005 -0.000003376 0.000004017 0.000001932 0.000000040 0.000001299 0.000003248 -0.000001724 0.000000400 0.000000186 0.000000769 0.000001614 -0.000001088 -0.000000017 0.000001135 0.000000321 -0.000000748 0.000000284 -0.000002959 -0.000000886 0.000007252 0.000000532 0.000000399 -0.000004725 0.000003817 258.16479999999984 AuxInfo=1/0/N:10,11,20,7,8,19,18,17,16,6,9,13,15,14,12,5,3,4,1,2/E:(1,2)(4,5)/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;s4s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000037070 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:10,11,20,7,8,19,18,17,16,6,9,13,15,14,12,5,3,4,1,2/E:(1,2)(4,5)/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;s4s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11682.inp" -scrdir="/scratch/" chk=000037070-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 000037070 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| 0.000162 0.000031 0.083600 0.026337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.174633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.7582308821 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:10,11,20,7,8,19,18,17,16,6,9,13,15,14,12,5,3,4,1,2/E:(1,2)(4,5)/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;s4s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609825 0.000000 2.338575 2.796515 0.000000 6.109599 2.641491 4.623178 0.000000 3.748000 7.275639 5.163816 9.590817 0.000000 2.430388 6.022423 4.266192 8.461055 1.481865 0.000000 4.453395 7.735335 5.585481 9.868764 1.485647 2.475461 0.000000 4.843677 8.443909 6.444826 10.857536 1.484252 2.492927 2.512439 0.000000 1.496115 4.861449 2.780217 7.175917 2.464309 1.534740 3.209287 3.699676 0.000000 5.761739 8.943201 6.553324 10.930674 2.527207 3.833911 1.539987 3.087803 4.379238 0.000000 5.543806 9.119540 7.437657 11.610970 2.580494 3.189398 3.171525 1.553599 4.663694 3.875794 0.000000 1.399850 2.414947 1.242823 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9.088268 8.281385 3.101432 2.588536 2.255145 3.713368 4.403666 4.730055 1.791299 0.000000 6.377104 9.347902 7.002097 11.186130 3.470037 4.624318 2.182426 4.115022 5.072600 1.105408 4.702607 7.164754 8.510904 10.664556 11.582011 11.254769 12.922981 12.637557 13.408327 12.309045 5.525517 4.757219 2.464559 2.523709 5.089181 3.761136 5.442302 4.521706 0.000000 5.727980 8.787034 6.215915 10.682061 2.750986 4.033318 2.182933 3.386040 4.263318 1.104202 4.502492 6.474785 7.916598 10.147085 11.086195 10.758422 12.455188 12.171616 12.951847 11.831047 4.805997 4.577309 2.531629 3.104623 4.098815 2.910187 4.290318 3.865355 1.794337 0.000000 6.465978 9.805218 7.454358 11.891096 2.875974 4.302836 2.208202 2.872132 5.088962 1.104962 3.473917 7.464653 8.777369 11.097061 12.150199 11.535585 13.469166 12.926012 13.825629 13.112849 4.922267 4.644761 3.099355 2.545763 3.838298 2.223922 5.278761 4.903632 1.781940 1.789926 0.000000 6.448668 10.023445 8.359750 12.551210 3.510642 4.148408 4.165721 2.194758 5.587196 4.637886 1.105986 7.807939 8.657850 11.041293 12.362355 10.986530 13.479697 12.242626 13.425772 13.960394 3.849193 4.373069 5.174413 3.922202 2.500568 2.517941 5.784868 6.141346 5.481670 5.201175 4.030560 0.000000 5.060683 8.540056 7.153961 11.086360 2.869981 2.930389 3.562757 2.211466 4.457232 4.588110 1.105861 6.453859 7.167786 9.495990 10.828706 9.398760 11.907122 10.636121 11.820999 12.508096 2.644979 2.855165 4.337704 3.187114 2.562828 3.112811 4.911066 5.058171 5.366059 5.215210 4.375069 1.787090 0.000000 6.021944 9.539194 7.822868 11.953470 2.901719 3.656709 2.939178 2.214685 5.098977 3.511019 1.105130 7.338699 8.268199 10.613869 11.864526 10.684884 13.025131 11.971843 13.074825 13.318196 3.823367 3.584901 3.932253 2.367723 3.114760 2.549491 5.558490 5.380418 4.138708 4.350116 3.052238 1.784953 1.789130 0.000000 2.713108 2.125724 3.095674 4.612823 6.351456 4.993462 7.164170 7.253621 4.083833 8.446946 7.873835 2.151274 1.110971 2.725465 4.063885 2.801456 5.074936 4.147855 5.110399 6.048651 4.843628 5.100399 6.660449 7.573630 6.884357 8.155509 4.236354 4.637687 9.065342 8.319659 9.134888 8.644318 7.224937 8.483166 0.000000 2.488486 2.130061 3.258107 4.632254 6.079253 4.665771 6.596060 7.113141 3.953722 7.994599 7.512907 2.158763 1.108104 2.766216 4.103083 2.860650 5.128219 4.214412 5.174852 6.075193 4.758468 4.390784 5.992378 6.804882 6.996456 8.061789 4.544677 4.286786 8.456648 8.060400 8.734609 8.402361 6.791145 7.928130 1.795833 0.000000 4.531008 2.778849 5.005272 4.575679 8.134785 6.679882 8.821198 8.988694 6.020262 10.226012 9.316848 4.054100 2.547339 2.181099 3.456580 1.094143 3.918716 2.171263 3.429805 5.873029 6.496097 6.473973 8.291255 9.012647 8.680709 9.981003 6.383010 6.495715 10.753201 10.250817 10.905051 10.077233 8.489461 9.856794 2.296464 2.348846 0.000000 8.158702 4.574958 7.116265 2.768340 11.838315 10.562098 12.205806 13.002139 9.433610 13.392845 13.591785 6.983905 5.853283 3.451554 2.177299 3.918661 1.094030 3.432490 2.174418 2.559155 10.707955 10.401714 11.359397 12.551952 12.805758 13.836902 9.683550 9.432764 13.679316 13.224230 14.304976 14.482444 12.917823 13.984724 6.084460 6.135835 5.012656 0.000000 7.017141 4.667391 7.270778 5.327679 10.604003 9.138773 11.265190 11.415123 8.507197 12.687534 11.647897 6.450996 4.925739 3.441732 3.933353 2.176246 3.441929 1.094879 2.177312 6.202439 8.909936 8.869707 10.715110 11.394964 11.077762 12.428013 8.847488 8.945718 13.179315 12.728694 13.367793 12.363457 10.754861 12.183038 4.660458 4.728812 2.489203 4.340405 0.000000 8.506891 5.331524 8.107586 4.661707 12.231466 10.823267 12.754045 13.215179 9.943712 14.091286 13.596384 7.607062 6.181780 3.929524 3.443362 3.440975 2.176200 2.176406 1.095057 4.945066 10.760207 10.581439 12.046333 12.968887 12.932040 14.163133 10.243283 10.175440 14.478581 14.039407 14.891906 14.394175 12.777966 14.066265 6.137095 6.204746 4.336594 2.494518 2.516274 0.000000 7.644274 4.493888 5.772055 2.043494 10.825337 9.863409 10.947781 12.170852 8.481331 11.826878 13.036858 6.276862 5.908996 4.439364 3.317174 5.723926 3.951895 6.108253 5.363237 1.099554 10.301894 9.858348 9.964598 11.486166 12.117566 12.785553 8.629994 8.121221 11.963957 11.482767 12.852373 14.008433 12.621477 13.305783 6.477819 6.493083 6.619134 3.653072 7.195649 6.041454 0.000000 8.075728 4.640376 6.596055 2.134259 11.478318 10.370331 11.604685 12.794488 9.125433 12.639053 13.486092 6.794706 6.071892 4.109114 2.771626 5.134686 2.868958 5.181762 4.220844 1.107935 10.747519 10.206073 10.636516 12.000817 12.750286 13.516622 9.418359 8.852300 12.770393 12.427928 13.642017 14.463060 12.942850 13.742863 6.632320 6.416593 6.143142 2.354082 6.210981 4.735176 1.805817 0.000000 8.108855 4.628347 6.472725 2.133927 11.570990 10.474557 11.882398 12.818775 9.133904 12.870008 13.640545 6.755543 6.052191 4.099745 2.766759 5.126175 2.867753 5.175568 4.217677 1.107851 10.740471 10.488563 10.973674 12.402105 12.635475 13.514282 9.220983 8.976581 13.121889 12.534687 13.841072 14.554267 13.130813 14.020110 6.365826 6.648516 6.134598 2.358828 6.205042 4.734162 1.805552 1.810194 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:10,11,20,7,8,19,18,17,16,6,9,13,15,14,12,5,3,4,1,2/E:(1,2)(4,5)/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;s4s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8392397 0.0890989 0.0822816 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= 10489 LenP2D= 32181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.54D-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= 229 229 229 229 229 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -939.388704990151 -939.351214818018 0.037490172132 -939.620188479505 -0.268973661487 -939.367450342064 0.252738137441 -939.744046601500 -0.376596259437 -939.776237195150 -0.032190593650 -939.779630021980 -0.003392826829 -939.780107783736 -0.000477761756 -939.780133639452 -0.000025855717 -939.780140292312 -0.000006652860 -939.780274369399 -0.000134077087 -939.780274781998 -0.000000412599 -939.780274672217 0.000000109781 -939.780274854516 -0.000000182299 -939.780274878795 -0.000000024279 -939.780274879623 -0.000000000829 -939.780274879707 -0.000000000084 -939.780274879711 -0.000000000004 -939.780274880 18 9.352196876025e+02 -5.133049637897e+03 1.788291444533e+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=469064979. 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= 3.35D+02 7.71D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.85D+02 4.23D+00. 129 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.13D-01 8.17D-02. 129 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.67D-04 1.58D-03. 71 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.66D-08 2.39D-05. 7 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.87D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 7.16D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 596 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.338 0.541 199.024 -4.856 -2.390 116.934 363.736 5.600 378.937 -12.731 -13.657 189.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2784.900S Thu May 4 16:52:51 2017 -18.80671 -18.79338 -18.78647 -18.76371 -13.98904 -10.03205 -9.97155 -9.96327 -9.96177 -9.95082 -9.94541 -9.92602 -9.92063 -9.92062 -9.90593 -9.90401 -9.90122 -9.90080 -9.88556 -9.88398 -1.01000 -0.97829 -0.95986 -0.93324 -0.83733 -0.77189 -0.71706 -0.69284 -0.68548 -0.67857 -0.66260 -0.63766 -0.62553 -0.57819 -0.57156 -0.54807 -0.53498 -0.50930 -0.50021 -0.49044 -0.45954 -0.45469 -0.44911 -0.43380 -0.42903 -0.42274 -0.41799 -0.40796 -0.40732 -0.39584 -0.39177 -0.38597 -0.37687 -0.37031 -0.36855 -0.35402 -0.34936 -0.33959 -0.33736 -0.33297 -0.32755 -0.32094 -0.31301 -0.30839 -0.30602 -0.29772 -0.29037 -0.28777 -0.27666 -0.27340 -0.26980 -0.25712 -0.22915 -0.21059 -0.17724 -0.16168 -0.04773 -0.02805 -0.02146 0.02661 0.04696 0.07216 0.07915 0.08368 0.09306 0.09517 0.09689 0.10284 0.10652 0.11119 0.11781 0.12237 0.12878 0.13064 0.13459 0.14080 0.15170 0.15225 0.15563 0.15834 0.16597 0.17042 0.17241 0.17381 0.17410 0.17926 0.18217 0.18707 0.19504 0.19773 0.20404 0.20741 0.21693 0.22075 0.23178 0.23244 0.23675 0.24476 0.25035 0.25306 0.25745 0.26024 0.26544 0.27528 0.28410 0.28879 0.29828 0.29879 0.30300 0.30958 0.31373 0.31842 0.32332 0.33630 0.34185 0.34975 0.35658 0.36744 0.37006 0.37407 0.37629 0.38719 0.39317 0.40204 0.40445 0.40968 0.41160 0.41564 0.41994 0.42621 0.43310 0.44102 0.44507 0.46557 0.46729 0.48347 0.49239 0.50196 0.50910 0.51676 0.53298 0.53977 0.56657 0.59707 0.61014 0.62568 0.63500 0.64638 0.65747 0.68673 0.71374 0.71655 0.75716 0.77048 0.77719 0.79665 0.80926 0.82331 0.84011 0.84638 0.85987 0.87381 0.87849 0.90020 0.91140 0.91427 0.92578 0.93387 0.94371 0.95323 0.97278 0.97888 0.99332 1.00337 1.01739 1.04066 1.04883 1.05080 1.06340 1.06750 1.07432 1.08399 1.09048 1.10143 1.10896 1.11667 1.12644 1.13377 1.15546 1.16866 1.17492 1.20005 1.21724 1.24075 1.28438 1.29155 1.35196 1.36510 1.40696 1.41215 1.48618 1.49398 1.64861 1.73597 1.78342 1.81584 22.26978 22.40843 22.47761 22.51823 22.52856 22.53652 22.55540 22.58431 22.59083 22.62173 22.63951 22.64472 22.65924 22.67917 22.77798 31.52564 41.50258 41.53217 41.55952 41.57019 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 -0.278444 -0.224839 -0.193165 -0.237299 -0.092769 -0.380888 -0.311573 -0.385182 -0.252459 -0.695289 -0.683713 0.226772 -0.392091 0.254699 0.190680 -0.318686 -0.336508 -0.260610 -0.246091 -0.537848 0.221585 0.205065 0.207307 0.187317 0.215863 0.222230 0.239323 0.232022 0.213654 0.231052 0.214139 0.217890 0.222582 0.220994 0.236536 0.241695 0.248641 0.242292 0.224298 0.223910 0.250135 0.217855 0.218918 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 -0.278444 -0.224839 -0.193165 -0.237299 -0.092769 0.045761 0.083051 0.052911 0.218886 -0.036444 -0.022247 0.226772 0.086139 0.254699 0.190680 -0.070045 -0.094216 -0.036312 -0.022181 0.149060 0.00000 3.41729864e-01 -9.08695219e-01 4.04844973e-01 2.51338500e+02 5.41359899e-01 1.99024377e+02 -4.85553122e+00 -2.39018428e+00 1.16933712e+02 -6.4189 -0.6057 0.0002 0.0008 0.0010 5.2902 12.4854 23.6470 25.4342 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 9.4887 22.8335 24.9403 30.6110 54.0341 57.6518 71.3963 85.8574 93.7129 114.5351 131.7319 145.6461 161.6517 171.7045 183.8686 219.8938 225.5483 243.1296 251.2231 272.0885 290.2209 300.5883 303.7800 331.6474 400.6331 415.4481 458.6790 485.4027 491.5493 531.1273 544.5612 558.6888 573.1119 580.3759 677.6138 728.3256 733.0746 742.0099 755.7766 771.6278 787.8823 801.6163 810.4444 828.6435 886.2432 896.0350 898.9340 927.3172 955.9781 976.2798 984.0095 1003.3609 1021.1028 1040.1406 1049.5066 1063.1580 1068.1307 1085.0269 1092.0811 1110.6509 1111.4769 1116.6273 1125.1851 1151.4848 1164.1262 1173.8387 1200.9304 1203.6169 1206.6189 1233.4113 1250.9046 1271.9961 1279.6328 1291.6319 1317.5614 1332.5000 1341.7321 1361.4766 1369.7836 1376.5289 1385.9675 1388.0746 1400.0255 1426.1598 1441.2669 1452.9958 1456.6227 1466.7978 1467.6986 1468.0968 1470.7690 1473.9075 1478.8230 1481.8629 1488.7134 1497.4411 1497.9551 1594.3099 1602.0767 1681.5455 2865.7189 2911.4990 2953.1640 2955.8093 2977.8319 2985.5477 2992.7569 3017.7408 3019.1108 3021.6826 3039.9242 3042.5793 3044.8732 3073.2725 3078.1240 3081.6214 3091.8669 3094.3806 3127.6239 3134.1821 3147.9765 3161.1481 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