Gaussian 09 GINC-KIMIK2029 CBGUSER 000208853 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,8,6,7,11,5,10,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3/rA:38OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s2s5;s3;s1;s2s9;s8;s9;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s7;s7;s8;s8;s4;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30873.inp" -scrdir="/scratch/" chk=000208853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 5 9 7 10 4 6 8 28 29 6 7 21 22 23 24 25 11 26 27 10 12 13 14 15 16 30 17 31 18 32 19 33 17 34 35 20 36 20 37 38 1.471 1.3828 1.4555 1.3845 1.4331 1.5037 1.5107 1.0279 1.0252 1.5371 1.5298 1.1134 1.1105 1.1153 1.1076 1.1028 1.5084 1.1117 1.117 1.4149 1.3966 1.3963 1.402 1.4033 1.3998 1.0872 1.3998 1.0876 1.3983 1.088 1.3965 1.0911 1.3986 1.0886 1.0885 1.398 1.089 1.3993 1.0893 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 6 3 3 28 1 1 1 6 6 7 3 3 3 5 5 22 2 2 2 5 5 24 3 3 3 11 11 26 1 1 10 2 2 9 8 8 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 6 8 8 28 29 29 6 7 21 7 21 21 5 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 10 12 12 9 13 13 14 15 15 16 30 30 17 31 31 18 32 32 19 33 33 17 34 34 16 35 35 20 36 36 20 37 37 19 38 38 114.1485 113.4174 108.1872 113.5993 109.9887 106.6976 113.6581 106.3991 102.0453 109.7795 106.4163 113.7352 112.5177 111.6333 107.7564 113.8191 109.7978 110.8129 108.0034 106.5173 110.3175 102.5663 107.8125 112.3875 112.8472 110.3329 110.4471 113.0594 106.7209 111.1201 108.9469 106.2905 122.2809 117.1534 120.557 122.0353 117.3732 120.5693 120.1083 120.0818 119.8062 118.5504 119.8699 121.5793 118.5698 119.8227 121.6074 119.9309 120.4366 119.6311 120.0118 119.5983 120.389 120.8848 119.2897 119.8249 120.8581 119.3044 119.837 120.2189 119.8045 119.9766 120.1605 119.871 119.9684 119.8712 120.0912 120.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 9 9 9 5 5 10 10 10 7 7 6 6 8 8 4 4 4 8 8 8 4 4 4 6 6 6 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 3 3 26 26 27 27 1 1 12 12 1 1 10 10 2 2 9 9 8 8 15 15 8 8 14 14 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 14 14 36 36 15 15 37 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 9 9 7 7 7 10 10 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 6 7 21 10 12 5 24 25 9 13 28 29 28 29 5 22 23 5 22 23 11 26 27 11 26 27 3 22 23 3 22 23 3 22 23 2 24 25 2 24 25 2 24 25 14 15 14 15 14 15 2 13 2 13 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 17 34 17 34 16 35 16 35 20 36 20 36 20 37 20 37 13 35 13 35 19 38 19 38 18 38 18 38 -164.4577 -43.5196 77.4365 15.339 -165.7263 -47.4736 -167.3836 76.1579 18.9254 -162.7788 145.361 -97.6889 -92.2152 24.735 -78.9294 44.3822 163.671 156.4663 -80.2221 39.0667 55.9675 -69.2486 174.2504 177.3906 52.1745 -64.3264 -152.8841 81.9897 -34.3278 88.9637 -36.1625 -152.48 -39.2252 -164.3514 79.3311 60.6098 174.4026 -60.0521 174.212 -71.9952 53.5501 -57.1468 56.6461 -177.8087 -124.5834 56.1166 1.7255 -177.5744 118.5037 -60.7963 -1.7186 -179.9609 179.3822 1.1399 -179.6408 0.5977 -0.6868 179.5518 -178.9409 1.1221 -0.6188 179.4441 -179.0807 0.488 0.2212 179.7899 179.2557 -1.0845 -0.0464 179.6134 -0.2566 -179.9806 179.5006 -0.2234 -0.3248 179.9272 179.611 -0.1369 -0.2415 179.727 -179.8137 0.1548 -0.1092 -179.9911 -179.7663 0.3518 0.7744 -179.479 -179.5031 0.2435 0.086 -179.9975 -179.8824 0.0341 0.0897 -179.8268 179.9715 0.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10195 LenP2D= 32484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.60D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00305 0.00482 0.00704 0.00842 0.00887 0.01417 0.01503 0.01873 0.01984 0.02009 0.02053 0.02087 0.02096 0.02099 0.02101 0.02104 0.02105 0.02111 0.02112 0.02113 0.02116 0.02119 0.02123 0.02128 0.02160 0.04034 0.04621 0.04709 0.04966 0.05052 0.05123 0.05420 0.06097 0.06383 0.08030 0.08996 0.09802 0.11221 0.11535 0.12760 0.13232 0.15264 0.15809 0.15974 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16027 0.16634 0.19053 0.19561 0.19770 0.21303 0.21997 0.21998 0.22028 0.22333 0.22899 0.23526 0.23767 0.24507 0.24905 0.25444 0.28492 0.29272 0.31196 0.31774 0.31947 0.32097 0.32262 0.32328 0.32537 0.32971 0.33362 0.34661 0.34718 0.34901 0.34934 0.34980 0.34985 0.35003 0.35050 0.35101 0.35156 0.35541 0.37763 0.39353 0.39546 0.41660 0.41676 0.41859 0.42949 0.43699 0.44360 0.45177 0.45663 0.45704 0.45870 0.45945 0.46108 0.46673 0.46909 0.48882 RFO step: Lambda=-5.21089542D-08. 1 2 0.00121576 0.00000082 0.00000043 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.82316 2.67132 2.79955 2.66777 2.73682 2.79944 2.82200 1.94191 1.96418 2.90249 2.89659 2.09286 2.10902 2.08847 2.07463 2.09540 2.88055 2.11608 2.09305 2.68918 2.66455 2.66424 2.67587 2.68120 2.66815 2.06886 2.66788 2.06866 2.67308 2.07397 2.66834 2.07136 2.67695 2.06929 2.06928 2.67097 2.07091 2.67499 2.07114 2.07066 1.99532 1.97489 1.93099 1.97507 1.97460 1.91204 1.96867 1.93618 1.82224 1.90373 1.89211 2.00925 1.91365 1.91776 1.96401 1.96246 1.88639 1.91323 1.85895 1.87340 1.92716 1.86369 1.90548 1.92980 1.91960 1.91726 1.95565 1.94806 1.86909 1.90894 1.91094 1.86850 2.13156 2.05769 2.09392 2.12639 2.06365 2.09315 2.10707 2.10015 2.07564 2.09377 2.06774 2.12163 2.09437 2.06590 2.12288 2.10620 2.08703 2.08996 2.10350 2.07145 2.10822 2.09545 2.08817 2.09954 2.09541 2.08846 2.09929 2.09562 2.09218 2.09538 2.09833 2.09151 2.09334 2.08705 2.09779 2.09835 -2.91769 -0.76138 1.32646 0.22900 -2.90636 -0.83990 -2.93873 1.27257 0.29316 -2.85028 2.64234 -1.47499 -1.40409 0.76176 -1.28812 0.88265 2.94730 2.75806 -1.35435 0.71030 1.11003 -1.03774 -3.07746 -2.95925 1.17617 -0.86355 -2.79821 1.28730 -0.73424 1.39849 -0.79917 -2.82072 -0.77414 -2.97181 1.28983 1.08297 -3.14154 -1.02107 3.12379 -1.10072 1.01975 -0.98891 1.06976 -3.09296 -2.42133 0.74779 -0.25163 2.91749 1.79073 -1.32333 0.02905 -3.11066 -3.11890 0.02457 3.12134 -0.01069 -0.01416 3.13700 3.12925 -0.00295 -0.01415 3.13684 -3.10382 0.03476 0.01063 -3.13398 3.10930 -0.03818 -0.00526 3.13045 -0.00656 -3.14053 3.12517 -0.00880 -0.00656 -3.14063 3.12533 -0.00874 -0.00838 3.13834 3.13623 -0.00024 -0.00237 -3.14071 -3.13795 0.00689 0.01701 -3.13216 -3.13226 0.00176 0.00062 -3.13833 3.13708 -0.00187 0.00471 -3.13953 -3.14013 -0.00118 -0.00003 0.00004 -0.00002 0.00002 0.00009 0.00005 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 -0.00002 -0.00002 0.00000 0.00013 0.00020 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00008 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00012 0.00008 -0.00009 -0.00010 0.00002 0.00013 -0.00002 -0.00003 -0.00004 -0.00013 0.00009 -0.00013 -0.00013 0.00003 0.00012 0.00004 0.00009 0.00004 -0.00001 -0.00001 0.00004 -0.00006 0.00000 -0.00009 0.00012 -0.00002 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0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00039 -0.00031 -0.00036 0.00022 0.00022 0.00021 0.00030 0.00012 -0.00031 -0.00026 0.00045 0.00007 0.00035 -0.00004 0.00014 0.00040 0.00024 0.00024 0.00050 0.00034 0.00013 0.00010 0.00021 -0.00004 -0.00008 0.00004 0.00004 -0.00021 -0.00017 -0.00002 -0.00027 -0.00023 0.00008 -0.00017 -0.00013 0.00015 0.00022 0.00021 0.00027 0.00034 0.00033 0.00016 0.00023 0.00022 -0.00143 -0.00095 -0.00137 -0.00090 -0.00154 -0.00107 0.00010 0.00006 0.00011 0.00006 -0.00003 -0.00004 -0.00003 -0.00005 -0.00010 -0.00010 -0.00006 -0.00005 0.00028 0.00040 -0.00018 -0.00007 -0.00038 -0.00030 0.00009 0.00016 0.00000 -0.00005 0.00002 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00011 0.00011 0.00000 0.00000 0.00008 0.00008 0.00000 0.00001 0.00000 0.00004 0.00005 0.00009 0.00006 -0.00011 0.00006 -0.00011 -0.00015 0.00001 -0.00016 0.00001 -0.00015 0.00007 -0.00005 0.00006 0.00032 0.00020 -0.00003 0.00002 0.00004 0.00009 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00014 0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00015 -0.00004 -0.00015 -0.00011 0.00007 -0.00029 -0.00025 -0.00007 0.00022 -0.00003 -0.00001 -0.00002 -0.00020 0.00005 -0.00013 -0.00001 -0.00015 0.00025 0.00004 0.00000 0.00005 0.00012 -0.00002 -0.00010 -0.00014 0.00010 0.00000 0.00013 0.00003 -0.00006 -0.00002 -0.00008 -0.00001 0.00004 -0.00004 0.00005 -0.00004 -0.00001 -0.00006 0.00008 -0.00002 0.00005 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00055 -0.00046 -0.00043 0.00037 0.00034 0.00031 0.00034 0.00017 -0.00045 -0.00039 0.00078 0.00029 0.00066 0.00017 -0.00011 0.00011 0.00001 0.00011 0.00033 0.00023 0.00014 0.00013 0.00014 -0.00010 -0.00012 -0.00010 0.00019 0.00011 -0.00003 0.00009 0.00001 -0.00013 0.00021 0.00013 -0.00002 0.00022 0.00033 0.00030 0.00046 0.00058 0.00054 0.00022 0.00033 0.00030 -0.00205 -0.00172 -0.00193 -0.00160 -0.00208 -0.00174 0.00011 0.00004 0.00013 0.00007 0.00000 -0.00002 -0.00002 -0.00005 -0.00012 -0.00012 -0.00006 -0.00006 0.00023 0.00031 -0.00010 -0.00002 -0.00029 -0.00030 0.00004 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00006 0.00000 -0.00002 0.00003 0.00005 0.00005 0.00006 0.00004 0.00006 0.00005 0.00007 -0.00001 -0.00005 0.00001 -0.00003 -0.00005 0.00000 -0.00006 -0.00002 2.82301 2.67138 2.79949 2.66783 2.73714 2.79963 2.82196 1.94193 1.96422 2.90258 2.89662 2.09289 2.10898 2.08846 2.07462 2.09541 2.88068 2.11609 2.09310 2.68919 2.66452 2.66422 2.67591 2.68116 2.66815 2.06885 2.66787 2.06866 2.67305 2.07396 2.66836 2.07135 2.67693 2.06929 2.06926 2.67098 2.07091 2.67494 2.07114 2.07065 1.99517 1.97485 1.93083 1.97495 1.97467 1.91174 1.96842 1.93610 1.82246 1.90369 1.89211 2.00923 1.91345 1.91781 1.96388 1.96245 1.88624 1.91347 1.85899 1.87340 1.92721 1.86380 1.90546 1.92970 1.91946 1.91736 1.95565 1.94819 1.86912 1.90888 1.91092 1.86842 2.13155 2.05774 2.09388 2.12644 2.06360 2.09314 2.10701 2.10023 2.07562 2.09383 2.06773 2.12159 2.09441 2.06588 2.12286 2.10622 2.08700 2.08997 2.10349 2.07144 2.10824 2.09543 2.08813 2.09960 2.09539 2.08842 2.09935 2.09562 2.09221 2.09535 2.09836 2.09148 2.09334 2.08702 2.09779 2.09837 -2.91823 -0.76184 1.32604 0.22937 -2.90601 -0.83959 -2.93839 1.27273 0.29271 -2.85067 2.64312 -1.47470 -1.40344 0.76192 -1.28823 0.88276 2.94731 2.75817 -1.35402 0.71053 1.11017 -1.03762 -3.07732 -2.95935 1.17605 -0.86366 -2.79802 1.28741 -0.73428 1.39858 -0.79916 -2.82085 -0.77393 -2.97168 1.28981 1.08319 -3.14121 -1.02077 3.12426 -1.10014 1.02030 -0.98870 1.07009 -3.09266 -2.42339 0.74607 -0.25356 2.91590 1.78866 -1.32507 0.02916 -3.11062 -3.11877 0.02464 3.12134 -0.01072 -0.01418 3.13695 3.12913 -0.00307 -0.01421 3.13677 -3.10359 0.03507 0.01053 -3.13400 3.10901 -0.03848 -0.00522 3.13048 -0.00659 -3.14057 3.12516 -0.00882 -0.00655 -3.14064 3.12533 -0.00875 -0.00830 3.13840 3.13623 -0.00026 -0.00233 -3.14067 -3.13790 0.00695 0.01705 -3.13210 -3.13221 0.00183 0.00061 -3.13838 3.13709 -0.00191 0.00466 -3.13953 -3.14020 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.005227 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.560849e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 5 9 7 10 4 6 8 28 29 6 7 21 22 23 24 25 11 26 27 10 12 13 14 15 16 30 17 31 18 32 19 33 17 34 35 20 36 20 37 38 1.494 1.4136 1.4815 1.4117 1.4483 1.4814 1.4933 1.0276 1.0394 1.5359 1.5328 1.1075 1.116 1.1052 1.0978 1.1088 1.5243 1.1198 1.1076 1.4231 1.41 1.4099 1.416 1.4188 1.4119 1.0948 1.4118 1.0947 1.4145 1.0975 1.412 1.0961 1.4166 1.095 1.095 1.4134 1.0959 1.4155 1.096 1.0957 -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 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 5 7 4 4 6 3 3 28 1 1 1 6 6 7 3 3 3 5 5 22 2 2 2 5 5 24 3 3 3 11 11 26 1 1 10 2 2 9 8 8 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 6 8 8 28 29 29 6 7 21 7 21 21 5 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 10 12 12 9 13 13 14 15 15 16 30 30 17 31 31 18 32 32 19 33 33 17 34 34 16 35 35 20 36 36 20 37 37 19 38 38 114.3234 113.1529 110.6373 113.1631 113.1363 109.5517 112.7964 110.9347 104.4066 109.0755 108.4101 115.1218 109.6442 109.8797 112.5295 112.4409 108.0821 109.6198 106.51 107.3379 110.4184 106.7813 109.176 110.5692 109.9849 109.851 112.0504 111.6157 107.0912 109.3742 109.4889 107.0572 122.1292 117.8971 119.9728 121.8332 118.2382 119.9286 120.7262 120.33 118.9254 119.9645 118.473 121.5602 119.9987 118.3672 121.6319 120.6761 119.5779 119.7457 120.5216 118.6853 120.7923 120.0607 119.6432 120.2947 120.0581 119.66 120.2805 120.07 119.8731 120.0562 120.2252 119.8347 119.9398 119.579 120.1945 120.2263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 9 9 9 5 5 10 10 10 7 7 6 6 8 8 4 4 4 8 8 8 4 4 4 6 6 6 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 3 3 26 26 27 27 1 1 12 12 1 1 10 10 2 2 9 9 8 8 15 15 8 8 14 14 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 14 14 36 36 15 15 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 9 9 7 7 7 10 10 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 6 7 21 10 12 5 24 25 9 13 28 29 28 29 5 22 23 5 22 23 11 26 27 11 26 27 3 22 23 3 22 23 3 22 23 2 24 25 2 24 25 2 24 25 14 15 14 15 14 15 2 13 2 13 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 17 34 17 34 16 35 16 35 20 36 20 36 20 37 20 37 13 35 13 35 19 38 19 38 18 38 18 -167.171 -43.6238 76.0007 13.1207 -166.5219 -48.1229 -168.3766 72.9127 16.7966 -163.3092 151.3951 -84.5109 -80.4487 43.6454 -73.8039 50.5723 168.8679 158.0253 -77.5985 40.6971 63.5998 -59.4583 -176.3257 -169.5524 67.3895 -49.4778 -160.3259 73.7571 -42.0689 80.1277 -45.7893 -161.6153 -44.3549 -170.272 73.902 62.0498 -179.997 -58.503 178.9802 -63.0666 58.4274 -56.6606 61.2926 -177.2133 -138.7323 42.845 -14.4172 167.1601 102.6015 -75.8213 1.6647 -178.2278 -178.7 1.4076 178.8395 -0.6127 -0.8111 179.7366 179.293 -0.1688 -0.8107 179.7274 -177.8356 1.9915 0.6089 -179.5639 178.1496 -2.1873 -0.3013 179.3618 -0.3759 -179.939 179.059 -0.5041 -0.3759 -179.9447 179.068 -0.5008 -0.4802 179.8134 179.6929 -0.0135 -0.1356 -179.9496 -179.7915 0.3945 0.9744 -179.4595 -179.4654 0.1007 0.0355 -179.8131 179.7414 -0.1072 0.2698 -179.8816 -179.9164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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8.886784 2.458014 9.850137 10.122922 2.820928 1.412027 10.982666 11.102514 2.444734 0.000000 8.675350 9.137388 5.133464 5.240020 7.458111 6.558456 8.069478 4.369085 9.818182 10.016073 2.845184 10.953213 11.295195 2.449937 2.451521 12.137642 12.290536 1.413414 1.415541 0.000000 2.122147 2.703620 2.655025 3.324386 1.107495 2.174705 2.174985 3.941440 2.827342 3.053839 4.831466 4.034472 4.340534 6.197331 4.677834 5.081347 5.203112 7.205979 5.944472 7.102230 0.000000 2.749026 4.137465 2.168487 2.640308 2.180783 1.116047 2.749074 2.926152 3.971400 4.526215 4.341873 5.041626 5.904622 5.279930 5.083054 6.306313 6.672238 6.613220 6.452934 7.118899 3.092986 0.000000 2.424070 4.590668 2.105289 3.344612 2.131965 1.105170 3.477571 2.572096 3.829042 4.698186 3.976322 4.698743 6.066385 5.117773 4.504632 6.068294 6.647006 6.394370 5.911969 6.732515 2.556655 1.789440 0.000000 3.427105 2.083058 3.051109 2.500425 2.176517 2.881573 1.097846 4.510757 3.819616 3.316826 5.283581 5.227511 4.494576 6.392018 5.340806 6.041639 5.739342 7.374022 6.477056 7.414417 2.525944 3.088574 3.903811 0.000000 2.702249 2.122119 3.721189 3.481623 2.177339 2.841769 1.108838 5.021112 3.007731 2.783242 6.159589 4.279666 3.977423 7.200886 6.515305 5.131839 5.011823 8.375087 7.787585 8.637442 3.094407 2.548568 3.716822 1.805973 0.000000 5.161109 6.474172 2.171630 2.752466 4.316862 2.835265 5.055792 1.119781 6.511119 7.061998 2.170240 7.541027 8.471041 2.639601 3.458650 8.874605 9.285121 4.049503 4.622937 4.862713 4.681014 2.844015 2.968490 4.882464 5.127540 0.000000 4.594194 6.307533 2.104527 3.378212 3.914582 2.620471 5.086375 1.107596 5.962748 6.681208 2.162604 6.856105 8.062770 3.158615 2.962652 8.211005 8.740839 4.391186 4.250902 4.834577 3.965753 3.194583 2.227840 5.082889 5.420616 1.791168 0.000000 5.194677 4.898920 2.037049 1.027614 3.741912 3.251582 3.756357 2.836168 6.116649 5.996211 2.854443 7.461472 7.261511 3.756869 2.940169 8.512009 8.424093 4.542790 3.886898 4.600531 3.727022 3.637388 4.100936 2.937191 4.265551 3.300256 3.788181 0.000000 5.006028 5.126404 2.084302 1.039399 3.766920 2.866633 3.726239 2.616285 6.050641 6.103539 3.189737 7.339274 7.429274 3.799087 3.930798 8.472203 8.512294 4.894802 4.991983 5.407878 4.208976 2.715920 3.754312 3.151350 3.786366 2.476000 3.631164 1.702826 0.000000 2.609209 4.631918 6.219712 7.052666 4.069986 4.866643 4.788574 7.071621 2.158377 3.435598 8.389519 1.094791 3.925547 9.616173 8.582978 2.193214 3.452680 10.840236 9.931782 10.985579 4.399235 5.079266 4.518759 5.841676 4.837086 7.415236 6.629765 7.790256 7.566286 0.000000 4.635429 2.613003 7.119317 7.061000 4.819808 6.300696 4.046067 8.557718 3.434243 2.156986 9.486820 3.925415 1.094687 10.760489 9.296892 3.452911 2.193748 11.741990 10.410850 11.586386 4.891824 6.519255 6.820663 4.633646 4.349265 9.020015 8.711464 7.447701 7.717509 5.019708 0.000000 7.453384 8.494707 4.026595 4.220390 6.473351 5.095272 7.109116 2.759885 8.784156 9.234241 2.178021 9.845835 10.632769 1.097498 3.437204 11.169079 11.524003 2.178510 3.918414 3.442317 6.628337 5.181570 5.208089 6.688779 7.262890 2.383062 3.340642 4.245245 3.827422 9.718325 11.090638 0.000000 5.563548 6.082355 2.673243 3.293866 4.384955 3.891723 5.204214 2.738047 6.582248 6.795927 2.169687 7.685547 8.035339 3.429304 1.096117 8.805023 8.956188 3.920109 2.186312 3.449511 3.799912 4.800208 4.060519 4.761236 5.985956 3.799632 2.988397 2.866753 4.041138 7.796935 8.403334 4.334922 0.000000 4.590413 5.332432 8.266988 8.880142 5.848394 6.984309 6.089660 9.315616 3.433190 3.921241 10.556395 2.173014 3.443696 11.842389 10.586624 1.095024 2.184207 13.012551 11.877040 13.032033 6.042358 7.176520 6.842161 7.118074 6.148790 9.706293 8.973587 9.533236 9.456244 2.526611 4.363931 12.012716 9.694388 0.000000 5.333529 4.592905 8.622205 8.883934 6.126812 7.538629 5.815434 9.920358 3.920780 3.433332 11.009479 3.443746 2.173059 12.324518 10.878375 2.184047 1.095013 13.395846 12.073294 13.284282 6.223734 7.743346 7.740216 6.658123 5.970501 10.367357 9.823823 9.393190 9.520336 4.363353 2.527859 12.595266 9.937333 2.521106 0.000000 9.461353 10.160907 5.826503 5.839397 8.328642 7.140026 8.897684 4.733266 10.724382 11.030448 3.449371 11.842071 12.384356 2.178546 3.919937 13.114709 13.361440 1.095879 3.439713 2.179508 8.237093 7.410736 7.289332 8.286046 9.226054 4.730433 5.256309 5.436928 5.613583 11.779591 12.730880 2.504897 5.015950 13.991801 14.401142 0.000000 8.063518 8.252833 4.993470 5.212797 6.837787 6.344628 7.467698 4.728236 9.014975 9.090714 3.448588 10.123298 10.243548 3.916924 2.175980 11.175218 11.225512 3.438706 1.096002 2.180273 6.195559 7.157792 6.527340 6.827450 8.263816 5.589289 5.048382 4.444911 5.766717 10.259239 10.474170 5.014410 2.518445 12.065522 12.147773 4.346929 0.000000 9.716760 10.068072 6.197459 6.234756 8.481086 7.632583 9.051109 5.464777 10.827959 10.978402 3.940928 11.966860 12.226727 3.443923 3.444811 13.125503 13.241548 2.180879 2.183137 1.095745 8.074373 8.200967 7.810933 8.349614 9.646136 5.937836 5.906758 5.522658 6.396277 12.015356 12.474155 4.348079 4.357254 14.022782 14.215242 2.513377 2.514163 0.000000 1.1790349 0.1128055 0.1107576 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12246 NPrTT= 62602 LenC2= 10156 LenP2D= 32251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.946992674217 -879.035253467141 -0.088260792924 -879.190449511298 -0.155196044157 -879.204504915495 -0.014055404197 -879.226046444258 -0.021541528763 -879.226919042696 -0.000872598438 -879.226947044186 -0.000028001490 -879.226959462728 -0.000012418542 -879.226938441272 0.000021021456 -879.226938443179 -0.000000001907 -879.226938871514 -0.000000428335 -879.226939224057 -0.000000352543 -879.226939236129 -0.000000012073 -879.226939236768 -0.000000000638 -879.226939236845 -0.000000000077 -879.226939236829 0.000000000016 -879.226939237 16 8.756459896404e+02 -4.937240977961e+03 1.738243313277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65398742e+00 4.66918495e-01 9.45126702e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004314680 0.002351599 0.008801268 0.002699267 -0.000388092 -0.013002958 0.005378700 0.006223723 0.031289829 -0.006292530 -0.004473015 -0.020444636 -0.006530561 0.005531612 0.008660011 -0.006733611 -0.016396050 -0.007116083 -0.008834191 0.000068315 -0.016495203 0.004626263 -0.013493838 0.001907818 0.007910220 0.000311996 0.001834523 0.004573587 -0.004255329 0.000149056 0.007107118 0.005458197 0.009446209 0.004294242 -0.000727303 0.000216357 0.003638951 -0.001998535 0.001153706 -0.000412122 0.003175545 0.001586895 0.005672358 -0.006024151 -0.000955433 0.005733432 -0.004789875 0.011148301 0.011248649 -0.001058482 -0.006886806 -0.009420860 0.007164592 -0.000204787 0.000083352 -0.009116530 -0.005699105 -0.009387407 -0.001403883 -0.005225517 -0.004198238 0.007120696 -0.001471998 -0.001909773 0.001450442 -0.002930526 -0.000619535 -0.000827000 -0.007549925 -0.003418448 0.002573695 0.010414515 -0.004034673 0.002492783 0.005047294 0.000052395 0.004677961 -0.001838515 0.001679087 0.004430838 -0.003613949 0.002254268 -0.000409190 -0.005350034 -0.001836902 0.012624979 0.006484906 -0.002727857 -0.000393151 0.003809686 -0.000227087 0.001357012 -0.004166749 0.001590961 0.004550734 0.003539473 0.003021270 -0.001476779 0.000499149 0.003287344 -0.001820414 0.002974427 0.004587656 -0.000888698 -0.001019421 -0.003735970 0.002956762 -0.000105895 -0.000562467 -0.003782395 -0.002379976 -0.004242206 -0.000798772 -0.002505907 0.031289829 0.006498961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.239679992301 -879.239713294677 -0.000033302376 -879.239712890962 0.000000403715 -879.239713498225 -0.000000607262 -879.239713515980 -0.000000017755 -879.239713522703 -0.000000006723 -879.239713522861 -0.000000000158 -879.239713522882 -0.000000000021 -879.239713522878 0.000000000004 -879.239713523 9 8.748635016414e+02 -4.906461660831e+03 1.723313575128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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-0.05874 -0.01146 0.02381 -0.03369 -0.00098 0.01708 0.00369 -0.00023 0.00216 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13237 0.85931 0.94509 0.92421 0.97828 1.30788 1.13098 0.19820 0.46423 0.35920 1.13237 0.85932 0.94787 0.91024 1.05429 1.22627 1.13792 0.24511 0.38827 0.36052 1.15949 0.83080 0.84133 0.75337 0.90702 1.15109 0.90863 0.07531 0.34574 0.09994 1.15945 0.83099 0.84737 0.79408 1.21961 0.89711 0.90742 0.54046 0.16673 0.20754 1.17447 0.81395 0.74977 0.54366 0.80240 0.94273 0.79583 0.01220 0.17353 0.01821 1.17432 0.81411 0.73468 0.64460 0.81193 0.94103 0.88471 0.04303 0.22393 0.13278 1.17440 0.81410 0.74860 0.62383 0.79469 0.87802 0.92326 0.09642 0.10583 0.18757 1.17433 0.81409 0.73163 0.68147 0.82347 0.93781 0.87856 0.07162 0.26673 0.14504 1.17438 0.81402 0.76941 0.27142 0.78348 0.85182 0.92167 -0.02119 0.18352 0.01689 1.17437 0.81402 0.76867 0.26791 0.87745 0.83798 0.84374 -0.06429 0.18203 0.04914 1.17441 0.81398 0.75589 0.39842 0.89546 0.86344 0.81976 -0.13264 -0.11038 0.07056 1.17435 0.81410 0.74878 0.55524 0.90320 0.79717 0.92721 0.04937 0.22953 0.17295 1.17435 0.81410 0.74870 0.56062 0.88609 0.80324 0.93866 0.07681 0.22040 0.15737 1.17440 0.81406 0.75164 0.55517 0.90548 0.87646 0.82868 0.08279 0.23092 0.22867 1.17439 0.81403 0.75120 0.55930 0.93221 0.86048 0.82007 0.16279 0.15034 0.15768 1.17440 0.81419 0.75256 0.52432 0.90274 0.79191 0.91469 0.07327 0.24192 0.03890 1.17440 0.81419 0.75270 0.52217 0.91783 0.78979 0.90168 0.14927 0.22831 -0.02390 1.17442 0.81415 0.75595 0.51997 0.92041 0.86533 0.81609 0.12940 0.09444 0.12951 1.17442 0.81414 0.75555 0.52349 0.90230 0.87382 0.82604 -0.03189 0.18002 0.20753 1.17443 0.81417 0.75580 0.53205 0.91934 0.85838 0.82338 0.10676 0.07879 0.17793 0.51231 0.24165 0.51079 0.29232 0.51115 0.25368 0.50723 0.21077 0.51139 0.28386 0.51153 0.29416 0.51172 0.25234 0.49865 0.18605 0.49904 0.24459 0.51196 0.24334 0.51176 0.24134 0.51624 0.24974 0.51246 0.22037 0.51600 0.25830 0.51600 0.25797 0.51596 0.25644 0.51587 0.25518 0.51566 0.25359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.299743 -0.262171 -0.072728 -0.570770 -0.026755 -0.405123 -0.346711 -0.524755 0.234578 0.248971 0.451101 -0.371906 -0.380347 -0.448254 -0.382486 -0.228908 -0.226432 -0.219670 -0.225418 -0.241038 0.246035 0.196888 0.235167 0.281994 0.204746 0.194306 0.235936 0.315297 0.256371 0.244695 0.246899 0.234015 0.267169 0.225702 0.226035 0.227599 0.228957 0.230753 0.00000 -1.52498423e+00 5.85129134e-01 1.81218860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8761 1.4872 0.4606 4.1771 -109.7374 -113.7973 -116.7907 -6.2111 3.9228 2.5268 3.7044 -0.3555 -3.3489 -6.2111 3.9228 2.5268 -38.3692 6.0363 12.2241 -22.2191 -9.8634 -19.7869 -0.6790 -13.3155 -0.6280 -23.5779 -10463.2147 -638.8875 -841.4523 56.4971 -230.2104 382.4905 32.7314 -378.4353 5.1087 -2025.4880 -1996.5195 -242.7571 66.7283 -118.4764 111.1904 0 -879.2397135 4.165E-9 2.077E-5 2.7541124,-0.264291,-2.4898214,-4.617835,2.9165056,1.8786235 C01 [X(C16H18N2O2)] -1.5249842 0.5851291 0.1812189 @ -0.000052157 0.000018134 -0.000012327 -0.000014832 0.000031840 -0.000017943 -0.000040616 -0.000095812 0.000059485 0.000035165 0.000056221 -0.000093029 0.000050930 -0.000003044 0.000033405 0.000021582 0.000028015 0.000000100 0.000029372 -0.000003024 -0.000034387 0.000019267 0.000025617 -0.000002946 0.000032872 -0.000013337 -0.000014201 0.000003638 -0.000013445 0.000033003 -0.000009993 -0.000009539 -0.000036482 0.000003457 -0.000000121 -0.000011159 0.000002154 -0.000005310 0.000009663 -0.000022116 -0.000003332 0.000000076 0.000011774 0.000005859 0.000016002 0.000006759 -0.000003831 0.000000119 0.000000389 0.000000584 0.000008198 0.000007598 0.000007370 0.000002955 -0.000016097 0.000014198 0.000001779 0.000006479 -0.000009954 -0.000008693 -0.000008128 -0.000007510 0.000001822 -0.000008466 -0.000001026 0.000014748 -0.000006674 0.000002391 0.000001171 -0.000014375 -0.000013084 0.000011189 0.000006750 -0.000006617 0.000011755 -0.000007084 -0.000001358 0.000007030 -0.000001572 -0.000001146 0.000014005 -0.000015119 -0.000009535 0.000004602 -0.000009752 0.000011366 0.000010977 0.000000163 0.000001692 0.000000111 -0.000000502 -0.000004167 0.000003184 0.000002723 -0.000002911 -0.000005878 -0.000005018 0.000003703 -0.000008723 -0.000006083 0.000004175 0.000005494 -0.000005531 -0.000000969 -0.000001515 0.000000487 -0.000001449 -0.000006800 0.000000431 -0.000000623 0.000003154 0.000002122 -0.000000022 0.000000054 252.18339999999984 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,8,6,7,11,5,10,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3/rA:38OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s2s5;s3;s1;s2s9;s8;s9;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s7;s7;s8;s8;s4;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208853 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,8,6,7,11,5,10,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3/rA:38OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s2s5;s3;s1;s2s9;s8;s9;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s7;s7;s8;s8;s4;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31536.inp" -scrdir="/scratch/" chk=000208853-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 000208853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000363 0.000075 0.042379 0.017039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.220507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.0448380693 236 552 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,8,6,7,11,5,10,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3/rA:38OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s2s5;s3;s1;s2s9;s8;s9;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s7;s7;s8;s8;s4;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919665 0.000000 3.717748 4.565833 0.000000 4.448935 4.453633 1.448263 0.000000 1.493953 2.475612 2.509432 3.071677 0.000000 2.394326 3.875777 1.481397 2.409219 1.535934 0.000000 2.465396 1.481456 3.276175 3.133519 1.532810 2.589903 0.000000 4.773086 6.028718 1.493336 2.455392 3.817035 2.482549 4.712621 0.000000 1.413599 2.477354 4.919180 5.448059 2.443326 3.694940 2.774507 6.099143 0.000000 2.482543 1.411726 5.255385 5.451636 2.805444 4.265726 2.415018 6.618597 1.423051 0.000000 6.061160 6.949781 2.502552 3.006786 4.949620 3.827189 5.718226 1.524319 7.312585 7.686136 0.000000 2.419006 3.756137 6.112335 6.771408 3.732898 4.812150 4.172261 7.154655 1.410017 2.453180 8.417452 0.000000 3.759558 2.421582 6.642855 6.777087 4.206462 5.674238 3.704277 8.017945 2.452494 1.409854 9.049977 2.831043 0.000000 7.300910 8.183682 3.717175 3.945712 6.217282 4.977793 6.883582 2.556225 8.587124 8.965704 1.416008 9.686105 10.342386 0.000000 6.290375 6.876565 2.962756 3.422740 5.097447 4.333343 5.855235 2.553608 7.403882 7.648828 1.418830 8.522968 8.933349 2.441643 0.000000 3.717847 4.237474 7.340651 7.877327 4.874525 6.095791 5.026938 8.467497 2.443436 2.826230 9.681310 1.411924 2.450151 10.974753 9.696185 0.000000 4.238619 3.719073 7.566806 7.879677 5.063061 6.456118 4.840912 8.845077 2.825780 2.443593 9.960930 2.450306 1.411783 11.269130 9.876191 1.416580 0.000000 8.514451 9.194654 4.882589 4.977173 7.360333 6.238138 7.972617 3.858640 9.753417 10.047693 2.459628 10.875957 11.390883 1.414533 2.824070 12.130392 12.362711 0.000000 7.661287 8.046845 4.330828 4.567207 6.437114 5.732698 7.097454 3.853925 8.724941 8.886785 2.458014 9.850137 10.122921 2.820928 1.412027 10.982666 11.102515 2.444733 0.000000 8.675350 9.137388 5.133465 5.240020 7.458112 6.558457 8.069478 4.369085 9.818182 10.016074 2.845184 10.953213 11.295195 2.449938 2.451521 12.137643 12.290537 1.413414 1.415541 0.000000 2.122147 2.703620 2.655025 3.324386 1.107495 2.174706 2.174985 3.941441 2.827342 3.053839 4.831466 4.034471 4.340534 6.197332 4.677834 5.081347 5.203112 7.205979 5.944473 7.102231 0.000000 2.749026 4.137464 2.168486 2.640308 2.180782 1.116047 2.749073 2.926153 3.971399 4.526215 4.341873 5.041625 5.904622 5.279931 5.083055 6.306313 6.672238 6.613220 6.452934 7.118899 3.092986 0.000000 2.424070 4.590668 2.105289 3.344612 2.131965 1.105170 3.477571 2.572097 3.829042 4.698186 3.976323 4.698743 6.066385 5.117773 4.504632 6.068294 6.647007 6.394369 5.911969 6.732516 2.556656 1.789440 0.000000 3.427104 2.083057 3.051109 2.500424 2.176517 2.881572 1.097845 4.510757 3.819616 3.316826 5.283581 5.227510 4.494575 6.392019 5.340806 6.041639 5.739342 7.374021 6.477056 7.414418 2.525944 3.088573 3.903811 0.000000 2.702250 2.122119 3.721189 3.481623 2.177340 2.841769 1.108838 5.021112 3.007732 2.783243 6.159589 4.279666 3.977424 7.200887 6.515305 5.131839 5.011823 8.375087 7.787586 8.637442 3.094408 2.548568 3.716823 1.805973 0.000000 5.161110 6.474173 2.171630 2.752467 4.316863 2.835266 5.055793 1.119781 6.511119 7.061999 2.170240 7.541028 8.471041 2.639601 3.458650 8.874605 9.285121 4.049502 4.622937 4.862713 4.681015 2.844016 2.968490 4.882464 5.127540 0.000000 4.594194 6.307534 2.104527 3.378213 3.914583 2.620471 5.086375 1.107597 5.962748 6.681209 2.162605 6.856105 8.062770 3.158615 2.962652 8.211005 8.740839 4.391186 4.250902 4.834578 3.965754 3.194584 2.227840 5.082890 5.420616 1.791169 0.000000 5.194677 4.898919 2.037049 1.027614 3.741912 3.251582 3.756357 2.836168 6.116649 5.996211 2.854443 7.461472 7.261511 3.756870 2.940169 8.512009 8.424093 4.542790 3.886899 4.600532 3.727022 3.637388 4.100936 2.937190 4.265551 3.300256 3.788182 0.000000 5.006028 5.126404 2.084302 1.039399 3.766920 2.866633 3.726239 2.616285 6.050641 6.103539 3.189738 7.339273 7.429273 3.799087 3.930799 8.472203 8.512294 4.894802 4.991983 5.407879 4.208977 2.715920 3.754313 3.151350 3.786366 2.476000 3.631164 1.702826 0.000000 2.609208 4.631918 6.219711 7.052666 4.069985 4.866643 4.788573 7.071621 2.158376 3.435597 8.389519 1.094791 3.925546 9.616173 8.582978 2.193213 3.452680 10.840235 9.931782 10.985580 4.399235 5.079266 4.518759 5.841675 4.837086 7.415236 6.629765 7.790256 7.566285 0.000000 4.635430 2.613003 7.119317 7.061000 4.819808 6.300696 4.046067 8.557718 3.434244 2.156985 9.486820 3.925415 1.094687 10.760490 9.296892 3.452911 2.193749 11.741989 10.410850 11.586387 4.891824 6.519254 6.820663 4.633646 4.349265 9.020015 8.711464 7.447700 7.717509 5.019708 0.000000 7.453383 8.494707 4.026594 4.220390 6.473351 5.095272 7.109115 2.759884 8.784155 9.234242 2.178021 9.845835 10.632769 1.097498 3.437204 11.169079 11.524003 2.178510 3.918414 3.442318 6.628337 5.181570 5.208089 6.688779 7.262890 2.383061 3.340641 4.245245 3.827423 9.718325 11.090638 0.000000 5.563548 6.082355 2.673243 3.293866 4.384954 3.891722 5.204214 2.738047 6.582247 6.795927 2.169687 7.685547 8.035339 3.429305 1.096118 8.805023 8.956188 3.920109 2.186313 3.449512 3.799912 4.800208 4.060519 4.761236 5.985956 3.799632 2.988397 2.866754 4.041138 7.796934 8.403333 4.334922 0.000000 4.590413 5.332432 8.266988 8.880141 5.848394 6.984310 6.089660 9.315617 3.433190 3.921240 10.556395 2.173015 3.443697 11.842390 10.586625 1.095024 2.184207 13.012551 11.877040 13.032034 6.042358 7.176519 6.842162 7.118074 6.148790 9.706293 8.973587 9.533236 9.456244 2.526611 4.363931 12.012716 9.694388 0.000000 5.333529 4.592905 8.622205 8.883933 6.126811 7.538629 5.815434 9.920358 3.920780 3.433331 11.009479 3.443746 2.173059 12.324518 10.878375 2.184047 1.095013 13.395845 12.073294 13.284283 6.223733 7.743345 7.740216 6.658123 5.970501 10.367358 9.823823 9.393190 9.520335 4.363352 2.527860 12.595266 9.937333 2.521105 0.000000 9.461354 10.160907 5.826504 5.839397 8.328642 7.140026 8.897684 4.733266 10.724382 11.030449 3.449371 11.842071 12.384356 2.178546 3.919938 13.114709 13.361440 1.095880 3.439714 2.179508 8.237093 7.410736 7.289332 8.286046 9.226054 4.730433 5.256310 5.436929 5.613583 11.779591 12.730880 2.504897 5.015951 13.991801 14.401142 0.000000 8.063518 8.252834 4.993470 5.212797 6.837788 6.344629 7.467699 4.728236 9.014975 9.090715 3.448587 10.123298 10.243548 3.916924 2.175980 11.175219 11.225512 3.438706 1.096002 2.180272 6.195560 7.157792 6.527340 6.827450 8.263816 5.589289 5.048382 4.444912 5.766718 10.259239 10.474170 5.014410 2.518446 12.065523 12.147773 4.346929 0.000000 9.716760 10.068072 6.197459 6.234756 8.481086 7.632583 9.051110 5.464777 10.827959 10.978402 3.940928 11.966860 12.226726 3.443923 3.444811 13.125503 13.241549 2.180879 2.183137 1.095744 8.074373 8.200967 7.810933 8.349614 9.646136 5.937836 5.906758 5.522658 6.396277 12.015356 12.474155 4.348078 4.357254 14.022782 14.215243 2.513376 2.514163 0.000000 C16H18N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,8,6,7,11,5,10,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3/rA:38OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s2s5;s3;s1;s2s9;s8;s9;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s7;s7;s8;s8;s4;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1790348 0.1128055 0.1107576 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= 12246 NPrTT= 62602 LenC2= 10156 LenP2D= 32251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.976853704585 -879.056135277713 -0.079281573127 -879.200254980174 -0.144119702461 -879.212701894709 -0.012446914534 -879.238517904415 -0.025816009706 -879.239487301472 -0.000969397058 -879.239520389182 -0.000033087710 -879.239538232575 -0.000017843393 -879.239698088177 -0.000159855602 -879.239697882831 0.000000205346 -879.239698465111 -0.000000582280 -879.239698587765 -0.000000122654 -879.239698600841 -0.000000013076 -879.239698601510 -0.000000000668 -879.239698601499 0.000000000011 -879.239698601540 -0.000000000041 -879.239698602 16 8.748636573057e+02 -4.906461882090e+03 1.723313688113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729777. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.22D+02 9.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.24D+02 2.19D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.09D-01 6.29D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.39D-04 1.26D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.02D-08 1.93D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.27D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.59D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.516 8.042 160.985 -19.777 7.769 132.676 430.824 13.611 330.511 -48.367 21.061 240.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2831.600S 2017-11-12T23:40:49.000+01:00 -18.78674 -18.78364 -14.03240 -14.01208 -9.96026 -9.95475 -9.95325 -9.94441 -9.93830 -9.93361 -9.92273 -9.91428 -9.91341 -9.91322 -9.91288 -9.90893 -9.89750 -9.89660 -9.89582 -9.89545 -0.97762 -0.94377 -0.90108 -0.78452 -0.77083 -0.74478 -0.71771 -0.68896 -0.68049 -0.67361 -0.64751 -0.62612 -0.59649 -0.55855 -0.55128 -0.54316 -0.53229 -0.50715 -0.48359 -0.47275 -0.46405 -0.45635 -0.44556 -0.43210 -0.41949 -0.41382 -0.40879 -0.40329 -0.38921 -0.38053 -0.37939 -0.37463 -0.37222 -0.36582 -0.35984 -0.34405 -0.33825 -0.32476 -0.31896 -0.31414 -0.31318 -0.30614 -0.30387 -0.27776 -0.26674 -0.25186 -0.23365 -0.22896 -0.20985 -0.20010 -0.18978 -0.17620 -0.04788 -0.04523 -0.02624 -0.01478 0.02517 0.05217 0.07348 0.08397 0.08708 0.09046 0.09610 0.10385 0.11411 0.12265 0.12447 0.12577 0.12865 0.13154 0.13307 0.14073 0.14554 0.15019 0.15434 0.16051 0.16362 0.16717 0.17168 0.17321 0.18198 0.18881 0.20376 0.21237 0.21631 0.22853 0.23058 0.23655 0.25075 0.25882 0.26129 0.26739 0.27060 0.27568 0.28073 0.28457 0.28930 0.30243 0.30678 0.32310 0.32717 0.33694 0.33929 0.34590 0.34878 0.35540 0.36051 0.36197 0.36435 0.36900 0.37312 0.37766 0.37938 0.38767 0.39364 0.39742 0.40435 0.40495 0.41354 0.41583 0.41823 0.42081 0.42248 0.43285 0.43672 0.44723 0.45830 0.46967 0.47928 0.48868 0.49074 0.50121 0.50175 0.51753 0.54379 0.55585 0.59310 0.60033 0.60996 0.61914 0.62203 0.63044 0.63424 0.64015 0.66196 0.67832 0.68077 0.70096 0.70581 0.72185 0.73851 0.76292 0.83253 0.85299 0.86065 0.86928 0.88675 0.89561 0.90098 0.90692 0.91654 0.92701 0.92755 0.94834 0.95933 0.96979 0.97350 0.98660 0.99991 1.00773 1.02203 1.03095 1.05849 1.06561 1.08001 1.09480 1.11685 1.14027 1.14546 1.15413 1.16043 1.17873 1.19710 1.21662 1.24668 1.24985 1.30671 1.32153 1.33642 1.36464 1.44500 1.47594 1.48102 1.55880 1.78358 1.80702 22.29144 22.32038 22.49001 22.52646 22.54004 22.54792 22.57468 22.59349 22.61503 22.63478 22.63975 22.65784 22.67426 22.67577 22.76938 22.77911 31.43626 31.49554 41.56589 41.57482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.299710 -0.262160 -0.072500 -0.570738 -0.026824 -0.405175 -0.346913 -0.525077 0.234549 0.249206 0.451299 -0.371998 -0.380534 -0.448260 -0.382507 -0.228876 -0.226400 -0.219708 -0.225357 -0.241028 0.246062 0.196931 0.235172 0.282040 0.204816 0.194295 0.236006 0.315294 0.256360 0.244711 0.246933 0.233983 0.267149 0.225672 0.226004 0.227606 0.228927 0.230751 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 N N C C C C C C C C C C C C C C C C -0.299710 -0.262160 -0.072500 0.000916 0.219238 0.026928 0.139944 -0.094775 0.234549 0.249206 0.451299 -0.127287 -0.133601 -0.214276 -0.115359 -0.003204 -0.000397 0.007898 0.003570 -0.010277 0.00000 1.54234069e+00 -3.32061609e-01 -4.60810707e-01 2.76516053e+02 8.04233296e+00 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