Gaussian 09 GINC-KIMIK2063 CBGUSER 000212310 EM64L-G09RevD.01 18-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 254.17609999999985 1 1 AuxInfo=1/0/N:17,8,9,20,18,19,7,15,16,11,5,6,10,14,13,12,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.4,18.1,19.1/rA:44OO1O1N4CCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s7;s2s11;s12;s1s3;s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26514.inp" -scrdir="/scratch/" chk=000212310.chk nprocshared=4 mem=3GB #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 000212310 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 16 16 16 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 1 1 1 1 1 1 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 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 1.0078250 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 10 14 12 14 5 6 8 9 7 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 12 35 36 13 15 16 17 18 37 19 38 39 40 41 20 42 20 43 44 1.4472 1.3904 1.2222 1.211 1.5387 1.5285 1.5121 1.5127 1.5368 1.1134 1.1204 1.5269 1.1244 1.1262 1.5313 1.1103 1.1131 1.1034 1.1194 1.1046 1.1087 1.106 1.1046 1.1126 1.1069 1.5218 1.1142 1.1112 1.4779 1.4065 1.4081 1.4766 1.3945 1.0895 1.3961 1.0945 1.1052 1.1077 1.1046 1.4014 1.0913 1.398 1.0914 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 5 5 5 6 6 8 4 4 4 7 7 21 4 4 4 10 10 23 5 5 5 11 11 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 1 6 6 33 7 7 7 12 12 35 2 2 11 12 12 15 1 1 3 13 13 18 13 13 19 14 14 14 39 39 40 15 15 20 16 16 20 18 18 19 1 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 14 6 8 9 8 9 9 7 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 33 34 33 34 34 12 35 36 35 36 36 11 13 13 15 16 16 3 17 17 18 37 37 19 38 38 39 40 41 40 41 41 20 42 42 20 43 43 19 44 44 118.5801 109.2726 107.7304 109.902 110.342 110.8011 108.7378 113.992 108.8091 107.4172 110.0378 109.8293 106.4534 115.8859 108.7336 109.4599 110.4378 109.3152 102.1183 111.9271 110.0397 111.3062 109.2734 108.2142 105.8743 112.2365 111.7983 111.8434 106.5596 107.9633 106.0817 111.5732 111.5605 111.9152 106.6907 107.321 107.4997 108.7387 101.6806 110.1026 111.1016 114.8289 109.5825 112.6851 109.1304 111.0773 109.4585 109.5468 104.6222 119.2517 122.1129 118.6349 122.97 117.6604 119.3694 119.7797 109.2242 130.9947 120.0905 120.8744 119.0348 120.3512 119.3092 120.3396 113.2312 110.899 111.6636 106.7208 107.8026 106.1434 120.2075 120.0379 119.7546 119.9177 120.0179 120.0644 120.0633 119.8814 120.0553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 14 10 10 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 35 35 36 36 2 2 11 11 12 12 16 16 12 12 15 15 1 1 1 3 3 3 13 13 37 37 13 13 38 38 15 15 42 42 16 16 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 10 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 33 34 3 17 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 25 26 11 25 26 11 25 26 1 33 34 1 33 34 1 33 34 12 35 36 12 35 36 12 35 36 2 13 2 13 2 13 15 16 15 16 18 37 18 37 19 38 19 38 39 40 41 39 40 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 102.7078 -140.0118 -23.9003 -7.0184 173.3601 64.7789 -172.0054 -57.1428 -175.3255 -52.1099 62.7527 -57.0033 66.2124 -178.9251 -172.9056 -47.8468 62.9425 68.819 -166.1222 -55.3329 -51.6674 73.3914 -175.8193 60.0002 179.6787 -61.5228 179.2165 -61.105 57.6935 -59.0677 60.6108 179.4093 -171.2849 -52.0557 68.4398 67.8489 -172.9219 -52.4264 -53.5866 65.6426 -173.8619 -139.1912 99.1016 -17.9487 98.2634 -23.4438 -140.4941 -18.609 -140.3163 102.6335 -115.596 133.2998 8.2429 120.2235 9.1194 -115.9375 8.6308 -102.4733 132.4698 67.756 -170.4305 -55.5929 -170.0975 -48.284 66.5536 -55.2556 66.5578 -178.6045 -8.8078 171.4334 -130.4354 49.8058 115.3883 -64.3705 -172.8739 6.9463 6.8776 -173.3021 179.9315 0.1372 0.1141 -179.6801 179.9294 -0.0601 -0.2436 179.7669 6.9926 -112.9443 128.897 -172.5722 67.4909 -50.6679 0.0813 -179.9485 179.8793 -0.1505 0.1768 -179.8429 -179.8338 0.1465 -0.1497 179.8729 179.8799 -0.0975 0.0204 179.9977 -179.9599 0.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12136 LenP2D= 37990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.21D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00215 0.00309 0.00413 0.00429 0.00454 0.00649 0.00873 0.00939 0.01088 0.01109 0.01723 0.01992 0.02058 0.02078 0.02090 0.02104 0.02110 0.02125 0.02129 0.02490 0.03307 0.03629 0.03727 0.03985 0.04216 0.04295 0.04504 0.04691 0.04832 0.04862 0.05303 0.05393 0.05461 0.05792 0.05830 0.05930 0.06130 0.06460 0.06991 0.07199 0.07645 0.08106 0.08727 0.09289 0.09299 0.11914 0.12090 0.12762 0.12870 0.13159 0.14187 0.14636 0.15490 0.15586 0.15696 0.15955 0.15990 0.15998 0.16000 0.16003 0.16004 0.16007 0.16067 0.16093 0.16305 0.16556 0.17352 0.20223 0.21884 0.21997 0.22040 0.23038 0.23395 0.23750 0.24350 0.24774 0.25057 0.25375 0.27218 0.27917 0.28397 0.28682 0.29445 0.29885 0.30542 0.31066 0.31112 0.31488 0.31563 0.31924 0.32075 0.32312 0.32330 0.32393 0.32492 0.32626 0.32767 0.32836 0.33017 0.33074 0.33092 0.33161 0.33182 0.33289 0.33355 0.33749 0.34303 0.34371 0.34505 0.34655 0.34667 0.34876 0.35536 0.36830 0.41156 0.41704 0.43219 0.44792 0.45478 0.45857 0.47103 0.48463 0.74472 0.85259 0.89807 RFO step: Lambda=-1.26877150D-08. 1 2 0.00033045 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.81395 2.66510 2.40967 2.37076 2.94043 2.94218 2.88878 2.88733 2.91800 2.08711 2.08278 2.89010 2.08555 2.08570 2.91907 2.08616 2.08785 2.08077 2.07268 2.07986 2.08082 2.08135 2.07690 2.08377 2.08422 2.91404 2.09154 2.09416 2.80717 2.69204 2.69262 2.84154 2.66253 2.06947 2.65869 2.06879 2.08056 2.09013 2.07845 2.67512 2.06849 2.67763 2.06855 2.06957 2.05030 1.87276 1.87902 1.92684 1.92318 1.96652 1.89372 2.00514 1.84793 1.83645 1.93545 1.93282 1.90018 2.06574 1.85184 1.85036 1.91171 1.91746 1.85476 1.94132 1.92313 1.93478 1.91395 1.87134 1.87756 1.89865 1.90531 1.90245 1.90819 1.91873 1.93016 1.89940 1.88723 1.91393 1.92099 1.92875 1.91300 1.98804 1.80626 1.91199 1.85972 1.98481 1.90185 1.95258 1.90863 1.94373 1.89696 1.91554 1.84261 2.07449 2.12382 2.08485 2.13155 2.07006 2.08156 2.12350 1.94036 2.21932 2.09863 2.10838 2.07617 2.10050 2.06839 2.11429 1.94182 1.90283 1.92240 1.87418 1.93566 1.88518 2.09473 2.09507 2.09339 2.09385 2.09576 2.09358 2.09711 2.09235 2.09373 1.85813 -2.41325 -0.38697 -0.21079 2.92698 1.31994 -2.82120 -0.81044 -2.89346 -0.75141 1.25935 -0.82916 1.31289 -2.95953 -2.82859 -0.67390 1.29347 1.41357 -2.71493 -0.74756 -0.70414 1.45054 -2.86527 1.10510 -3.09704 -0.98703 -3.14096 -1.05991 1.05010 -0.98041 1.10064 -3.07253 -2.97940 -0.89300 1.19211 1.21028 -2.98651 -0.90140 -0.92411 1.16229 -3.03579 -2.65449 1.50236 -0.57407 1.53440 -0.59193 -2.66836 -0.57716 -2.70349 1.50327 -1.46873 2.83434 0.73880 2.68988 0.70977 -1.38578 0.65877 -1.32135 2.86629 1.28101 -2.89968 -0.86992 -2.87051 -0.76801 1.26174 -0.83692 1.26558 -2.98785 -0.00243 3.13098 -2.11172 1.02170 2.16435 -0.98541 -3.13198 0.01597 0.01802 -3.11721 -3.13706 0.00157 -0.00187 3.13676 3.13656 -0.00045 0.00114 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0.00000 -0.00005 -0.00011 -0.00012 0.00011 0.00005 0.00006 0.00003 0.00004 0.00009 0.00006 0.00007 0.00010 0.00006 0.00008 0.00018 0.00010 0.00015 0.00011 0.00003 0.00008 0.00018 0.00010 0.00014 -0.00016 -0.00018 -0.00017 -0.00013 -0.00015 -0.00013 -0.00019 -0.00022 -0.00020 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00009 0.00009 0.00010 -0.00010 -0.00002 -0.00002 -0.00007 0.00002 0.00001 -0.00008 0.00000 0.00000 -0.00036 -0.00036 -0.00026 -0.00025 -0.00025 -0.00016 -0.00031 -0.00031 -0.00021 0.00021 0.00015 0.00016 0.00013 0.00006 0.00007 0.00014 0.00007 0.00008 -0.00027 -0.00020 -0.00020 -0.00013 -0.00020 -0.00013 0.00004 0.00008 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00017 -0.00026 -0.00034 -0.00022 -0.00032 -0.00039 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00007 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00007 0.00004 -0.00001 0.00002 0.00005 0.00003 -0.00008 0.00005 -0.00006 0.00006 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00005 -0.00007 0.00001 -0.00003 0.00004 -0.00005 0.00002 -0.00005 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00005 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00010 0.00002 0.00005 0.00000 0.00003 0.00007 0.00002 0.00005 0.00008 0.00004 0.00007 0.00015 0.00006 0.00011 0.00010 0.00001 0.00005 0.00013 0.00005 0.00009 -0.00010 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00013 -0.00014 -0.00014 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00009 0.00003 0.00004 -0.00002 0.00010 0.00010 -0.00007 0.00005 0.00005 -0.00027 -0.00027 -0.00019 -0.00016 -0.00015 -0.00007 -0.00022 -0.00022 -0.00014 0.00048 0.00042 0.00042 0.00035 0.00029 0.00029 0.00036 0.00030 0.00030 -0.00011 0.00004 -0.00004 0.00010 -0.00004 0.00010 0.00008 0.00010 -0.00007 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00011 0.00006 -0.00003 0.00002 -0.00003 -0.00012 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 2.81389 2.66517 2.40969 2.37073 2.94040 2.94222 2.88877 2.88731 2.91800 2.08712 2.08277 2.89008 2.08555 2.08570 2.91907 2.08614 2.08786 2.08077 2.07269 2.07985 2.08082 2.08135 2.07691 2.08378 2.08423 2.91404 2.09153 2.09417 2.80717 2.69205 2.69262 2.84152 2.66253 2.06947 2.65869 2.06879 2.08057 2.09012 2.07846 2.67512 2.06849 2.67763 2.06855 2.06957 2.05026 1.87275 1.87907 1.92685 1.92318 1.96649 1.89370 2.00510 1.84790 1.83647 1.93545 1.93284 1.90021 2.06572 1.85177 1.85040 1.91170 1.91748 1.85481 1.94135 1.92305 1.93483 1.91388 1.87140 1.87757 1.89865 1.90528 1.90245 1.90820 1.91874 1.93017 1.89939 1.88724 1.91394 1.92100 1.92874 1.91300 1.98805 1.80629 1.91204 1.85965 1.98482 1.90182 1.95262 1.90858 1.94375 1.89692 1.91556 1.84263 2.07451 2.12381 2.08484 2.13157 2.07004 2.08156 2.12346 1.94032 2.21940 2.09863 2.10839 2.07616 2.10050 2.06839 2.11429 1.94179 1.90285 1.92238 1.87423 1.93557 1.88525 2.09473 2.09506 2.09339 2.09385 2.09575 2.09358 2.09711 2.09235 2.09372 1.85818 -2.41326 -0.38698 -0.21069 2.92700 1.31999 -2.82120 -0.81041 -2.89339 -0.75139 1.25941 -0.82907 1.31292 -2.95947 -2.82844 -0.67384 1.29357 1.41367 -2.71492 -0.74751 -0.70401 1.45059 -2.86518 1.10500 -3.09715 -0.98713 -3.14105 -1.06000 1.05001 -0.98054 1.10050 -3.07267 -2.97944 -0.89304 1.19208 1.21026 -2.98652 -0.90140 -0.92410 1.16230 -3.03577 -2.65458 1.50239 -0.57403 1.53438 -0.59183 -2.66825 -0.57723 -2.70344 1.50332 -1.46900 2.83408 0.73861 2.68972 0.70962 -1.38585 0.65854 -1.32157 2.86615 1.28149 -2.89926 -0.86950 -2.87016 -0.76772 1.26203 -0.83656 1.26588 -2.98755 -0.00254 3.13102 -2.11176 1.02180 2.16431 -0.98531 -3.13190 0.01607 0.01796 -3.11726 -3.13704 0.00159 -0.00186 3.13676 3.13653 -0.00047 0.00113 -3.13587 0.56665 -1.49714 2.72031 -2.57911 1.64028 -0.42545 0.00130 3.14080 -3.13739 0.00211 0.00017 -3.13925 3.13705 -0.00237 0.00002 3.13960 -3.13948 0.00009 -0.00076 -3.14033 3.13867 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001197 0.000330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 10 14 12 14 5 6 8 9 7 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 12 35 36 13 15 16 17 18 37 19 38 39 40 41 20 42 20 43 44 1.4891 1.4103 1.2751 1.2546 1.556 1.5569 1.5287 1.5279 1.5441 1.1045 1.1022 1.5294 1.1036 1.1037 1.5447 1.1039 1.1048 1.1011 1.0968 1.1006 1.1011 1.1014 1.0991 1.1027 1.1029 1.542 1.1068 1.1082 1.4855 1.4246 1.4249 1.5037 1.409 1.0951 1.4069 1.0948 1.101 1.1061 1.0999 1.4156 1.0946 1.4169 1.0946 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 5 5 5 6 6 8 4 4 4 7 7 21 4 4 4 10 10 23 5 5 5 11 11 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 1 6 6 33 7 7 7 12 12 35 2 2 11 12 12 15 1 1 3 13 13 18 13 13 19 14 14 14 39 39 40 15 15 20 16 16 20 18 18 19 1 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 14 6 8 9 8 9 9 7 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 33 34 33 34 34 12 35 36 35 36 36 11 13 13 15 16 16 3 17 17 18 37 37 19 38 38 39 40 41 40 41 41 20 42 42 20 43 43 19 44 44 117.4738 107.3013 107.66 110.3998 110.1901 112.6734 108.5019 114.8859 105.8784 105.2208 110.8934 110.7426 108.8723 118.3581 106.1025 106.0179 109.5327 109.8621 106.2701 111.2294 110.187 110.8548 109.661 107.2201 107.5761 108.7848 109.166 109.0023 109.3315 109.9353 110.5899 108.8275 108.1305 109.6603 110.0648 110.509 109.6068 113.9063 103.4912 109.5491 106.5542 113.721 108.968 111.8745 109.3565 111.3675 108.688 109.7525 105.5741 118.8597 121.6857 119.4529 122.129 118.6055 119.2645 121.6676 111.1742 127.1579 120.2428 120.8014 118.9556 120.3496 118.5098 121.1401 111.258 109.024 110.1452 107.3825 110.9049 108.013 120.019 120.0384 119.9425 119.9687 120.078 119.9533 120.1554 119.8828 119.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 14 10 10 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 35 35 36 36 2 2 11 11 12 12 16 16 12 12 15 15 1 1 1 3 3 3 13 13 37 37 13 13 38 38 15 15 42 42 16 16 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 10 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 33 34 3 17 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 25 26 11 25 26 11 25 26 1 33 34 1 33 34 1 33 34 12 35 36 12 35 36 12 35 36 2 13 2 13 2 13 15 16 15 16 18 37 18 37 19 38 19 38 39 40 41 39 40 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 106.4628 -138.2693 -22.1716 -12.0774 167.7037 75.627 -161.643 -46.4346 -165.7829 -43.0528 72.1555 -47.5072 75.2229 -169.5688 -162.066 -38.6118 74.1102 80.9917 -155.5541 -42.8321 -40.3443 83.1099 -164.168 63.3174 -177.4474 -56.5524 -179.9637 -60.7285 60.1665 -56.1734 63.0618 -176.0432 -170.7068 -51.165 68.3031 69.3439 -171.1143 -51.6463 -52.9476 66.5942 -173.9378 -152.0912 86.0788 -32.8917 87.9149 -33.9151 -152.8856 -33.0686 -154.8986 86.1309 -84.1518 162.396 42.3299 154.1187 40.6666 -79.3995 37.7445 -75.7077 164.2262 73.3965 -166.1393 -49.8427 -164.4682 -44.0039 72.2926 -47.952 72.5122 -171.1912 -0.1394 179.3922 -120.9925 58.5392 124.0083 -56.4601 -179.4493 0.9149 1.0327 -178.603 -179.7405 0.0899 -0.1071 179.7233 179.7115 -0.0258 0.0651 -179.6722 32.4605 -85.7831 155.8641 -147.7733 93.9831 -24.3696 0.0743 179.9546 -179.7592 0.1211 0.0096 -179.866 179.7399 -0.1357 0.0014 179.8855 -179.8791 0.0051 -0.0434 -179.9274 179.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 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0.23115 1.17456 0.81368 0.79469 0.32127 0.90766 0.91949 0.66738 0.01676 0.06785 0.15959 1.17430 0.81381 0.75214 0.45326 0.90195 0.92662 0.80815 -0.14342 -0.18475 0.21541 1.17463 0.81399 0.81901 0.19373 0.76669 0.94431 0.74928 0.08831 0.01565 0.10854 1.17436 0.81396 0.75433 0.55976 0.92047 0.94912 0.75617 0.00479 0.17598 0.22775 1.17438 0.81398 0.75602 0.54993 0.95075 0.92496 0.73924 0.15147 0.07870 0.21292 1.17411 0.81436 0.72541 0.72082 0.95512 0.86679 0.94608 0.22078 0.12845 0.21028 1.17438 0.81407 0.75532 0.52994 0.93602 0.92675 0.75975 0.11837 0.00538 0.22408 1.17439 0.81410 0.75680 0.52819 0.91224 0.95469 0.75493 -0.04333 0.15522 0.21652 1.17443 0.81408 0.76291 0.52801 0.94489 0.92689 0.73126 0.10929 0.00942 0.20903 0.50854 0.22534 0.50390 0.20449 0.49798 0.22595 0.49274 0.20222 0.51075 0.22745 0.50970 0.27481 0.50664 0.23062 0.48875 0.17707 0.50573 0.23136 0.50452 0.22605 0.50518 0.22119 0.50720 0.21996 0.50686 0.22237 0.50735 0.25684 0.50329 0.22490 0.50491 0.23824 0.52100 0.22899 0.51130 0.21605 0.50115 0.22593 0.49679 0.23256 0.49993 0.24277 0.51527 0.23541 0.51516 0.23316 0.51432 0.23092 3.6559 -5.0507 -0.0882 6.2356 -61.3188 -83.5734 -111.3399 -2.9560 -6.3801 1.8182 24.0919 1.8373 -25.9292 -2.9560 -6.3801 1.8182 -167.9070 7.1169 -11.2890 21.0477 73.8491 13.5684 12.6474 -7.5300 4.6154 8.5965 -7519.3471 -1780.0489 -456.4278 248.1539 4.5160 62.7154 -11.6835 291.2230 -31.1830 -1297.2277 -1542.4896 -411.7997 34.0875 101.4745 39.1532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:17,8,9,20,18,19,7,15,16,11,5,6,10,14,13,12,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.4,18.1,19.1/rA:44OO1O1N4CCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s7;s2s11;s12;s1s3;s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493030 0.000000 2.328223 6.780482 0.000000 3.405955 3.776302 3.578344 0.000000 4.797716 3.069987 5.126352 1.556008 0.000000 2.530234 3.179564 3.630228 1.556937 2.507222 0.000000 5.647823 2.751324 5.938625 2.612987 1.544140 3.203232 0.000000 3.436496 4.896498 3.401750 1.528675 2.490223 2.530569 3.894387 0.000000 3.887867 4.756921 3.227388 1.527910 2.532404 2.567596 2.966756 2.480674 0.000000 1.489076 4.383960 2.778797 2.650475 3.919684 1.529373 4.457111 3.341644 3.026040 0.000000 6.778883 2.429413 7.359508 3.907151 2.549098 4.250347 1.544707 5.029543 4.494170 5.605881 0.000000 6.563906 1.275142 7.616939 4.307047 3.180583 4.116269 2.557142 5.401774 5.184253 5.433058 1.542045 0.000000 7.854843 2.413003 9.050786 5.739143 4.543985 5.490171 3.943017 6.724131 6.661303 6.781055 2.614823 1.485493 0.000000 1.410312 6.627247 1.254552 3.846781 5.374905 3.482358 6.291449 3.567612 3.946573 2.478714 7.581674 7.596013 8.956177 0.000000 9.069384 3.706169 10.077439 6.623569 5.248409 6.626103 4.533145 7.559406 7.436937 7.977417 3.004537 2.546954 1.424568 10.087598 0.000000 8.069270 2.842374 9.565699 6.492429 5.498881 5.936306 5.057285 7.419226 7.526197 7.089603 3.909902 2.502749 1.424875 9.298286 2.458495 0.000000 2.404581 7.827998 2.472615 5.190463 6.672500 4.773367 7.697788 4.637520 5.397705 3.781958 8.927063 8.843663 10.139233 1.503679 11.307309 10.367446 0.000000 10.281467 4.869517 11.408651 7.975353 6.611021 7.897816 5.940790 8.857246 8.834091 9.225740 4.413346 3.831142 2.456908 11.355757 1.408951 2.830866 12.527415 0.000000 9.410903 4.248923 10.958307 7.865531 6.810048 7.328112 6.347852 8.736834 8.907683 8.469373 5.071259 3.800917 2.456730 10.660270 2.832290 1.406919 11.685913 2.454979 0.000000 10.435518 5.087187 11.809327 8.521921 7.289188 8.203422 6.721118 9.384376 9.491157 9.444053 5.274787 4.319682 2.834672 11.616103 2.446378 2.445153 12.701766 1.415610 1.416940 0.000000 5.460574 4.048821 5.461301 2.140409 1.104453 3.423990 2.195587 2.525911 2.849399 4.751717 3.044117 3.940214 5.170749 5.828776 5.647319 6.230177 7.065766 6.984534 7.461899 7.790169 0.000000 4.827435 2.560981 5.589795 2.129886 1.102160 2.547617 2.191949 2.763229 3.439802 4.071961 2.620578 2.761707 3.991280 5.599803 4.818357 4.787878 6.774401 6.100072 6.075002 6.638197 1.795009 0.000000 3.426644 2.296037 4.540181 2.143641 2.505765 1.103627 2.678311 3.415809 2.960675 2.164630 3.548815 3.278048 4.655290 4.453579 5.824170 5.107036 5.762937 7.088181 6.511139 7.382298 3.580823 2.511598 0.000000 2.642909 3.175294 4.150929 2.142557 2.805627 1.103703 3.756340 2.580554 3.463462 2.168904 4.528999 4.157189 5.380430 3.732957 6.563980 5.670953 4.783020 7.750438 7.010086 7.944757 3.643356 2.417085 1.765978 0.000000 6.246986 3.822187 6.143125 3.085736 2.186222 3.967827 1.103947 4.274333 2.947639 5.067453 2.179980 3.492656 4.762955 6.693785 5.116001 5.978382 8.136176 6.511737 7.206708 7.435771 2.396135 3.071067 3.560815 4.637663 0.000000 5.213522 2.496926 5.641571 2.707528 2.195390 2.835737 1.104840 4.187171 2.903651 3.865777 2.148785 2.668909 4.098319 5.948045 4.894483 5.023153 7.385966 6.265080 6.364434 6.894729 3.076085 2.720931 2.074701 3.566563 1.782131 0.000000 4.425103 5.552215 3.923493 2.152511 2.728425 3.482511 4.078207 1.101097 2.666902 4.301111 5.213801 5.848045 7.145158 4.328775 7.806914 7.988093 5.351550 9.117465 9.271638 9.780358 2.307114 3.202454 4.244312 3.618952 4.211602 4.572102 0.000000 2.761452 5.592329 2.475345 2.154247 3.451699 2.759396 4.734321 1.096816 2.728875 3.041087 5.961172 6.249596 7.598849 2.592962 8.518475 8.197218 3.597655 9.814473 9.536046 10.273144 3.574489 3.724246 3.800837 2.856843 5.082840 4.840920 1.793042 0.000000 3.705889 4.687267 4.198442 2.154959 2.673144 2.753713 4.187968 1.100614 3.437544 3.741970 5.044641 5.199326 6.384930 4.075478 7.246087 6.966723 4.949270 8.461732 8.223053 8.898168 2.742120 2.496507 3.581510 2.348257 4.751037 4.547090 1.802823 1.806495 0.000000 3.374942 5.553904 2.215253 2.152411 3.478067 2.874217 4.036725 2.641243 1.101121 2.805156 5.552896 6.126289 7.607244 3.114995 8.457966 8.373672 4.542798 9.844628 9.770788 10.435972 3.758783 4.261137 3.499145 3.732966 4.037433 3.857984 2.900113 2.425215 3.677776 0.000000 4.851238 5.323720 3.921066 2.143581 2.670345 3.497963 3.085197 2.746118 1.101403 4.102338 4.562099 5.519324 6.948634 4.758883 7.539825 7.958421 6.135431 8.943724 9.297330 9.736748 2.562043 3.705076 3.841148 4.269176 2.739606 3.341781 2.470468 3.158163 3.716225 1.804915 0.000000 4.272681 4.460091 3.823169 2.161565 2.834778 2.743904 2.689084 3.440104 1.099050 3.105798 4.200947 4.874614 6.345761 4.502097 7.127294 7.208693 6.001527 8.519269 8.585725 9.168229 3.364314 3.735749 2.751000 3.785428 2.628596 2.307194 3.705354 3.700033 4.283288 1.807863 1.798164 0.000000 2.049242 4.270036 3.707530 3.525237 4.567406 2.125062 4.898815 4.319560 3.953484 1.102683 5.860733 5.437635 6.673154 3.234711 7.958594 6.791450 4.325536 9.127484 8.129876 9.204334 5.515881 4.570805 2.329507 2.564168 5.609871 4.149046 5.315390 4.079125 4.564196 3.821468 5.043851 3.810065 0.000000 2.129058 4.961537 2.402598 2.865188 4.197524 2.216427 4.537588 3.670479 2.640719 1.102924 5.847156 5.897334 7.308052 2.555611 8.422911 7.742011 3.978346 9.721736 9.137318 10.040733 4.946713 4.607393 2.683322 3.102878 4.933405 3.884501 4.448827 3.303650 4.327085 2.233652 3.718973 2.572696 1.795262 0.000000 7.599304 3.140562 8.070750 4.757334 3.490697 5.090186 2.178175 5.970357 5.082566 6.325944 1.106797 2.167170 2.873757 8.376379 2.938624 4.205604 9.772244 4.275181 5.225350 5.254425 3.910090 3.704165 4.289119 5.488283 2.412770 2.559936 6.093880 6.867201 6.082356 6.153412 5.089012 4.608084 6.518410 6.439493 0.000000 7.321737 3.170036 7.828076 4.270639 2.740260 4.837178 2.204901 5.124419 4.955464 6.286202 1.108183 2.181977 2.876932 8.057592 2.911579 4.227387 9.346919 4.254471 5.241397 5.253104 2.869020 2.707224 4.312675 4.965436 2.622038 3.083727 5.148010 6.151906 5.028049 6.021398 4.836535 4.862420 6.640438 6.575191 1.763995 0.000000 9.189843 4.062090 9.952956 6.438530 4.974861 6.683232 4.166942 7.368658 7.111235 8.068812 2.640001 2.793447 2.196902 10.091748 1.095115 3.458444 11.367235 2.162964 3.927289 3.431908 5.213167 4.732718 5.929487 6.729842 4.545178 4.692476 7.472711 8.370915 7.156887 8.178108 7.067668 6.817280 8.176866 8.408301 2.405466 2.348339 0.000000 7.311565 2.491916 8.971362 6.154448 5.392911 5.368206 5.086185 7.071592 7.233457 6.389866 4.216131 2.680559 2.172063 8.602736 3.442468 1.094756 9.609768 3.925418 2.184243 3.445578 6.244028 4.637320 4.564111 5.047748 6.096554 4.885173 7.766448 7.741015 6.608923 7.980256 7.798790 6.924848 5.985405 7.110917 4.643012 4.679246 4.355197 0.000000 2.514804 7.680749 3.296541 5.357498 6.728477 4.813997 7.848803 4.699106 5.852855 4.001567 8.947845 8.723627 9.929278 2.161875 11.126655 10.051607 1.100985 12.282022 11.317407 12.370674 7.142770 6.652809 5.806498 4.572469 8.402820 7.581948 5.496958 3.757098 4.760473 5.138744 6.601171 6.482815 4.433822 4.468168 9.860352 9.315369 11.263346 9.263233 0.000000 2.873099 8.356085 3.018787 5.951361 7.453808 5.366919 8.347969 5.587519 6.041788 4.148390 9.584154 9.435540 10.723006 2.137441 11.941003 10.878797 1.106051 13.148338 12.191711 13.264785 7.932527 7.569222 6.256536 5.452706 8.788728 7.912814 6.331099 4.568332 5.929301 5.144640 6.850970 6.501687 4.484472 4.242533 10.374529 10.094290 12.041411 10.061980 1.778516 0.000000 3.315914 8.586513 2.675054 5.613737 7.093015 5.471320 8.185785 4.859620 5.694123 4.602448 9.470803 9.523780 10.848287 2.147076 11.949476 11.166007 1.099870 13.197988 12.492671 13.448905 7.332605 7.274638 6.507517 5.508357 8.519322 7.972654 5.381045 3.771247 5.241681 4.770723 6.275568 6.409654 5.275288 4.668787 10.319052 9.812752 11.933303 10.463340 1.812747 1.784778 0.000000 11.214867 5.838163 12.226984 8.733541 7.299184 8.787822 6.588484 9.585607 9.523632 10.146517 5.043941 4.717855 3.449235 12.238042 2.174241 3.925453 13.433030 1.094600 3.445844 2.179205 7.550710 6.862218 7.995787 8.672559 7.024719 7.001771 9.746344 10.581835 9.213797 10.567418 9.530123 9.215512 10.101449 10.594839 4.779775 4.747254 2.487091 5.020015 13.209447 14.083687 14.061708 0.000000 9.768091 4.905449 11.474605 8.555718 7.616798 7.865578 7.229944 9.388341 9.644613 8.902307 6.041257 4.674581 3.449174 11.075093 3.926906 2.172860 12.015279 3.445733 1.094630 2.180543 8.320793 6.823182 7.073686 7.474210 8.138635 7.158911 10.001160 10.121381 8.823287 10.445667 10.112125 9.324355 8.458703 9.629842 6.231912 6.256197 5.021870 2.521679 11.583588 12.466897 12.870463 4.348419 0.000000 11.465090 6.159045 12.884166 9.605369 8.365945 9.271401 7.805235 10.437139 10.585184 10.497215 6.342973 5.414805 3.929842 12.664415 3.437306 3.436538 13.720935 2.179034 2.181080 1.095170 8.837999 7.697033 8.454993 8.979524 8.496341 7.982192 10.825808 11.327632 9.916181 11.529699 10.820409 10.260387 10.225189 11.110288 6.275660 6.273917 4.331809 4.352331 13.356116 14.276770 14.477646 2.507603 2.510432 0.000000 0.8682687 0.1145366 0.1059165 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11840 LenP2D= 37011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.00D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -902.713132572832 -902.845447051816 -0.132314478984 -902.976282948842 -0.130835897026 -902.136828571442 0.839454377400 -903.015965456063 -0.879136884621 -903.098611056447 -0.082645600384 -903.101050928133 -0.002439871686 -903.101432476095 -0.000381547962 -903.101443166941 -0.000010690846 -903.101449843390 -0.000006676449 -903.101623464778 -0.000173621388 -903.101626788891 -0.000003324113 -903.101625263842 0.000001525049 -903.101627047352 -0.000001783510 -903.101627108277 -0.000000060925 -903.101627108895 -0.000000000618 -903.101627109039 -0.000000000144 -903.101627109025 0.000000000014 -903.101627109 18 8.993915402593e+02 -5.224440314725e+03 1.852645398708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43832308e+00 -1.98708763e+00 -3.46957905e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 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 1 1 1 1 1 1 -0.005494220 0.020891787 -0.005956201 0.053240057 0.040257990 -0.009719215 0.039481225 -0.049473736 0.019612404 0.001216404 -0.004681889 0.006536558 -0.011956450 0.001798592 0.013768145 -0.020969923 0.015641779 -0.008737525 0.001015018 -0.006583684 -0.009200219 0.025085426 0.004413676 0.012890016 0.009111951 -0.014282623 -0.013315302 -0.001006396 -0.001878648 -0.013527517 -0.011115544 -0.013696851 -0.002450731 -0.053063444 -0.032920945 0.009513584 0.005895768 0.000235518 -0.000862938 -0.027090744 0.038521374 -0.014983272 -0.000462857 -0.010063306 0.000399752 0.006642267 0.009810169 -0.001811391 0.009156843 0.024203789 0.008885852 -0.010527792 -0.006205929 0.002959534 0.003482481 0.012130105 -0.001898904 -0.012673444 0.003705614 0.002115011 0.005647384 0.004349131 -0.005038970 0.008481248 -0.005352138 -0.008623172 0.014721412 -0.004105266 0.009715480 0.007198139 -0.013647834 -0.006272523 0.000127726 0.003444651 0.000696109 -0.002369261 -0.002008231 0.004867022 -0.006648338 -0.002855916 -0.003880161 -0.012232325 -0.002471194 -0.001881777 -0.005894513 -0.001306229 -0.004231104 -0.005303136 0.002061945 0.005052524 -0.002549351 0.004753128 0.004065898 -0.001673433 0.003782231 0.004224076 -0.000334315 -0.007998416 0.005112191 -0.001608626 0.001843882 -0.000710321 0.003046229 0.002257327 0.002907676 0.000642016 0.000582246 -0.000655722 -0.000046724 -0.003750795 0.000312929 0.000795374 -0.000936247 -0.000132538 0.000173051 -0.006156959 -0.000696616 -0.000083351 -0.003122595 0.000635398 0.001387141 -0.002731801 -0.000167598 -0.001805024 -0.001349977 0.000586363 -0.000157762 0.002233338 -0.000287577 -0.001480187 0.000662935 0.000184770 0.053240057 0.012912699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.127515458401 -903.127526438127 -0.000010979727 -903.127526172800 0.000000265327 -903.127526485888 -0.000000313089 -903.127526491975 -0.000000006086 -903.127526492578 -0.000000000603 -903.127526492644 -0.000000000066 -903.127526492693 -0.000000000050 -903.127526493 8 8.986175083404e+02 -5.155101623728e+03 1.818462248204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 V V V -18.928464 -18.885062 -18.866381 -14.265907 -10.153027 -10.101460 -10.093725 -10.090691 -10.087953 -10.081575 -10.074446 -10.042061 -10.031563 -10.020172 -10.014924 -10.011018 -10.009080 -10.007601 -10.005872 -10.003813 -1.130598 -1.064093 -1.059427 -1.052482 -0.880310 -0.866373 -0.853066 -0.815557 -0.808480 -0.799352 -0.782957 -0.776121 -0.750784 -0.714908 -0.684350 -0.662573 -0.642311 -0.637964 -0.617486 -0.611052 -0.596289 -0.588538 -0.573986 -0.560301 -0.555583 -0.540094 -0.537483 -0.528873 -0.522290 -0.518057 -0.510122 -0.506898 -0.500613 -0.496534 -0.493544 -0.490045 -0.486365 -0.480357 -0.474500 -0.473639 -0.465909 -0.458888 -0.447472 -0.444058 -0.438394 -0.433478 -0.425357 -0.413440 -0.410306 -0.397915 -0.383552 -0.352174 -0.331264 -0.327216 -0.319901 -0.202086 -0.170180 -0.136954 -0.117122 -0.105066 -0.081073 -0.074680 -0.069893 -0.066618 -0.057607 -0.043995 -0.035823 -0.023067 -0.018580 -0.010624 -0.002126 0.002998 0.007772 0.008652 0.011121 0.018051 0.023779 0.032829 0.036988 0.041253 0.043428 0.044907 0.050207 0.053113 0.056685 0.059765 0.066844 0.070772 0.071498 0.075191 0.080706 0.092447 0.099389 0.105301 0.111786 0.117809 0.119739 0.126400 0.137070 0.139538 0.141738 0.156431 0.163918 0.167385 0.170467 0.176197 0.179979 0.182586 0.188866 0.193995 0.201455 0.211818 0.215209 0.217952 0.224115 0.229182 0.234910 0.245030 0.248711 0.255552 0.263960 0.272322 0.276505 0.277921 0.285312 0.288099 0.295232 0.300700 0.306300 0.307057 0.314162 0.324107 0.328923 0.338341 0.340929 0.353005 0.365763 0.372618 0.380699 0.387782 0.399329 0.417193 0.418545 0.440919 0.451810 0.493526 0.506462 0.508553 0.525785 0.530763 0.554778 0.560794 0.578798 0.586114 0.599103 0.624257 0.643096 0.655727 0.682715 0.705980 0.719354 0.725788 0.754651 0.757858 0.771953 0.783489 0.790949 0.798302 0.806650 0.819276 0.827027 0.838495 0.849812 0.858607 0.874709 0.880744 0.891057 0.901098 0.923337 0.951354 0.952819 0.961659 0.969123 0.983052 0.992446 1.004109 1.021490 1.034807 1.043308 1.065873 1.079019 1.100157 1.107657 1.115022 1.156034 1.164353 1.189401 1.213540 1.224670 1.235441 1.272658 1.283430 1.350839 1.399356 1.430473 1.533419 1.588704 1.618519 22.209804 22.253532 22.330944 22.388318 22.399282 22.424478 22.448869 22.454630 22.488957 22.492342 22.504649 22.506583 22.554045 22.581101 22.598680 22.675724 31.316119 41.378859 41.416226 41.443043 29.115788 29.116713 29.116966 22.050233 15.957862 15.955998 15.958083 15.957362 15.956413 15.955443 15.955337 15.956997 15.955453 15.953269 15.954447 15.954601 15.955898 15.954422 15.955286 15.955537 2.474097 1.903976 2.536963 2.755081 1.520381 1.436385 1.534395 1.414199 1.527776 1.555120 1.560825 1.620469 1.563652 1.541320 1.546339 1.503995 1.472611 1.674566 1.130834 1.213547 1.406990 1.373572 1.102976 1.590921 1.208010 1.363799 1.615649 1.127104 1.226759 1.258525 1.389346 1.477092 1.454229 1.171432 1.240581 1.254276 1.341692 1.449986 1.434934 1.258408 1.353677 1.427585 1.478484 1.319142 1.520130 1.243195 2.154884 1.398399 1.469545 1.412202 2.378643 2.439225 1.286113 1.186587 2.316024 1.764854 2.235046 1.391368 1.796704 1.648021 1.948758 1.799505 1.732058 1.681696 1.563779 1.257652 1.364775 1.331143 1.307119 1.155786 1.408638 1.216312 1.442358 1.534497 1.296115 1.261928 1.426089 1.444961 1.481354 1.228540 1.251372 1.365958 1.228581 1.271460 1.370267 1.250766 1.386479 1.349730 1.372724 1.215296 1.330087 1.550502 1.555389 1.698409 1.673482 1.547315 1.369892 1.400069 1.514346 1.381554 1.416756 1.607835 1.387391 1.412744 1.470144 1.485757 1.473578 1.370937 1.449843 1.623849 1.859089 1.871021 1.948311 1.764416 1.649853 1.347999 1.669313 1.696301 1.772143 2.139937 1.392867 1.914475 1.634418 1.740383 1.831755 1.781298 1.537400 1.754604 1.926043 1.830575 1.772336 1.974157 1.954857 1.960897 2.085695 2.228195 2.205537 2.134414 2.581619 1.604270 1.736251 1.903414 2.190565 2.389697 1.772627 2.322268 2.206680 2.638245 3.237913 2.289740 2.372649 2.113564 2.260213 2.423011 2.413762 2.668912 2.676985 2.469049 2.485630 2.639603 2.487081 2.703387 2.828921 2.645161 2.854364 2.943898 2.771799 2.889427 2.967983 2.844349 2.943789 2.906105 2.957149 2.932517 2.897978 2.943355 2.912931 2.924705 2.821543 2.803341 2.926008 2.667907 2.672066 2.619098 2.703497 2.635990 2.682348 2.652089 2.648615 2.888159 2.703986 2.812476 2.609909 2.729719 2.720650 2.818639 2.824188 2.764116 2.829604 2.875266 2.896263 2.918661 2.924706 2.950565 4.230734 5.130938 5.157751 5.158073 57.410649 57.404000 57.397500 57.408277 57.408432 57.401421 57.397930 57.405436 57.399661 57.389257 57.396437 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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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13244 0.85925 0.95467 0.89286 1.00070 1.20456 1.20179 0.18108 0.39013 0.42496 1.13250 0.85921 0.96788 0.88128 1.17792 1.21319 0.98523 0.33407 0.35353 0.36313 1.13252 0.85917 0.97187 0.86990 1.28825 1.05014 1.04387 0.44792 0.21553 0.38757 1.15950 0.83080 0.83119 0.78413 0.99225 0.99009 0.99093 0.17529 0.18065 0.16263 1.17442 0.81405 0.73806 0.65358 0.73989 0.95361 0.90713 0.01484 0.23113 0.13695 1.17436 0.81407 0.73797 0.63580 0.95289 0.75171 0.92000 0.10741 0.05373 0.17466 1.17425 0.81418 0.71979 0.66236 0.85432 0.93229 0.88671 0.05783 0.18736 0.12025 1.17429 0.81416 0.73749 0.71876 0.90391 0.97826 0.79038 0.15842 0.20604 0.08999 1.17427 0.81419 0.73521 0.73920 0.96126 0.83473 0.88477 0.18701 0.13111 0.15709 1.17437 0.81416 0.74143 0.66421 0.79078 0.94334 0.86787 0.05445 0.17463 0.11920 1.17423 0.81413 0.71937 0.68872 0.86927 0.88651 0.93091 0.10876 0.14077 0.22120 1.17466 0.81372 0.79214 0.36669 0.89735 0.88328 0.66742 0.01940 0.07509 0.16647 1.17434 0.81386 0.75081 0.47230 0.88676 0.92015 0.80811 -0.11639 -0.19680 0.20126 1.17474 0.81394 0.81982 0.23583 0.82557 0.86189 0.72231 0.05894 0.05194 0.13977 1.17440 0.81398 0.75418 0.57507 0.91494 0.93543 0.75557 0.01194 0.16958 0.22431 1.17441 0.81400 0.75705 0.55984 0.93671 0.92026 0.74195 0.12020 0.10547 0.21058 1.17415 0.81435 0.72743 0.72087 0.89687 0.92130 0.93720 0.15702 0.17755 0.20580 1.17441 0.81409 0.75538 0.54030 0.92032 0.92308 0.76327 0.08401 0.03985 0.22481 1.17442 0.81413 0.75702 0.53744 0.90432 0.94374 0.75726 -0.02285 0.14235 0.21135 1.17447 0.81411 0.76337 0.53994 0.94103 0.91078 0.73252 0.13366 -0.00783 0.20477 0.51287 0.22887 0.51249 0.19227 0.50079 0.18717 0.50752 0.21942 0.51319 0.23325 0.50987 0.26454 0.50833 0.23247 0.50885 0.19893 0.50859 0.22982 0.49892 0.17668 0.50892 0.23287 0.51086 0.22209 0.50749 0.22151 0.50735 0.23504 0.50502 0.21963 0.50655 0.24334 0.51843 0.23581 0.51009 0.21394 0.50211 0.23629 0.49742 0.22923 0.50208 0.23747 0.51339 0.23898 0.51318 0.23654 0.51293 0.23429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O 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 H H H H H H -0.242437 -0.267920 -0.266737 -0.097471 -0.363652 -0.322606 -0.409342 -0.571701 -0.618832 -0.344440 -0.553886 0.143772 0.285604 0.295259 -0.329400 -0.340471 -0.732541 -0.239513 -0.219169 -0.206817 0.258263 0.295237 0.312042 0.273058 0.253562 0.225587 0.259198 0.292221 0.261582 0.324399 0.258208 0.267054 0.270999 0.257611 0.275351 0.250109 0.245757 0.275973 0.261602 0.273355 0.260449 0.247629 0.250274 0.252782 1.00000 1.59650246e+00 -1.34455106e+00 6.41631969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0579 -3.4175 1.6309 5.5503 -43.5710 -97.7776 -111.4935 5.8347 -1.3045 -3.7460 40.7097 -13.4969 -27.2128 5.8347 -1.3045 -3.7460 -87.2274 17.5312 13.4705 -22.3884 113.1851 56.1524 21.1965 5.8704 6.5401 -7.5248 -8143.4137 -1243.4359 -473.4905 455.3094 171.8898 -69.8844 46.7904 324.1918 44.6431 -1747.1573 -1924.8546 -291.6193 -63.5663 105.0892 23.8623 0 -903.1275265 7.097E-9 6.814E-6 30.2666614,-10.0345898,-20.2320716,4.337984,-0.9698514,-2.7850905 C01 [X(C16H24N1O3)] 1.0749162 -1.1585884 0.7651051 @ -0.000022697 0.000004140 -0.000011725 0.000000838 0.000013631 0.000001744 -0.000004136 0.000005527 -0.000009292 -0.000007804 -0.000015814 -0.000002220 -0.000002010 0.000002129 0.000005395 0.000000116 0.000016570 0.000005973 0.000005899 0.000006905 -0.000007578 -0.000002076 -0.000002491 0.000004250 -0.000003390 0.000007510 0.000003965 0.000026752 -0.000005080 0.000014077 -0.000001480 -0.000008261 0.000009900 -0.000019147 -0.000004610 -0.000017063 0.000001495 -0.000002371 0.000005826 0.000023438 -0.000006548 0.000017843 -0.000002776 -0.000000958 0.000001809 0.000002651 -0.000002026 0.000003783 -0.000001264 0.000001338 -0.000025064 0.000003221 -0.000001656 0.000000670 -0.000000723 -0.000000880 0.000002340 0.000000107 -0.000000512 0.000002550 0.000006738 -0.000004779 -0.000004418 0.000002716 -0.000004495 -0.000004822 0.000004906 -0.000004640 0.000000633 -0.000000217 0.000002099 -0.000000432 -0.000001581 0.000004649 0.000003693 0.000003080 0.000000894 -0.000008074 -0.000000656 -0.000002274 -0.000002091 0.000001600 -0.000001038 -0.000003582 0.000001659 -0.000003016 -0.000002491 -0.000000065 0.000001916 -0.000004466 0.000000077 -0.000000377 -0.000003248 -0.000000508 0.000000788 -0.000004029 -0.000007788 0.000000329 0.000000575 -0.000003106 0.000001623 -0.000004578 0.000005234 0.000003863 -0.000000924 -0.000000420 0.000000525 0.000001352 0.000000130 -0.000000568 0.000000828 -0.000000931 0.000000851 0.000003287 0.000000635 -0.000000800 0.000008784 -0.000003824 0.000002028 -0.000000120 -0.000005518 -0.000000506 0.000008251 0.000000610 -0.000001810 0.000000847 -0.000000061 -0.000000552 0.000004336 0.000000276 -0.000001249 0.000003507 254.17609999999985 AuxInfo=1/0/N:17,8,9,20,18,19,7,15,16,11,5,6,10,14,13,12,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.4,18.1,19.1/rA:44OO1O1N4CCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s7;s2s11;s12;s1s3;s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000212310 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 1 1 AuxInfo=1/0/N:17,8,9,20,18,19,7,15,16,11,5,6,10,14,13,12,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.4,18.1,19.1/rA:44OO1O1N4CCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s7;s2s11;s12;s1s3;s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27795.inp" -scrdir="/scratch/" chk=000212310-Freq.chk nprocshared=4 mem=3GB #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 000212310 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 16 16 16 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 1 1 1 1 1 1 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 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 1.0078250 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000413 0.000078 0.037925 0.013460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041333e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.8942846965 248 576 248 75 75 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:17,8,9,20,18,19,7,15,16,11,5,6,10,14,13,12,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.4,18.1,19.1/rA:44OO1O1N4CCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s7;s2s11;s12;s1s3;s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493030 0.000000 2.328224 6.780483 0.000000 3.405955 3.776302 3.578344 0.000000 4.797717 3.069987 5.126352 1.556008 0.000000 2.530235 3.179563 3.630229 1.556937 2.507222 0.000000 5.647824 2.751324 5.938626 2.612988 1.544141 3.203232 0.000000 3.436496 4.896497 3.401750 1.528674 2.490223 2.530569 3.894387 0.000000 3.887867 4.756922 3.227388 1.527910 2.532405 2.567597 2.966756 2.480674 0.000000 1.489076 4.383960 2.778797 2.650475 3.919684 1.529373 4.457111 3.341644 3.026040 0.000000 6.778884 2.429414 7.359509 3.907151 2.549098 4.250347 1.544707 5.029543 4.494171 5.605881 0.000000 6.563906 1.275143 7.616940 4.307047 3.180583 4.116268 2.557142 5.401774 5.184254 5.433058 1.542045 0.000000 7.854844 2.413003 9.050786 5.739143 4.543985 5.490171 3.943017 6.724131 6.661304 6.781055 2.614824 1.485493 0.000000 1.410312 6.627246 1.254553 3.846781 5.374905 3.482358 6.291449 3.567612 3.946573 2.478714 7.581674 7.596013 8.956177 0.000000 9.069384 3.706170 10.077439 6.623569 5.248409 6.626102 4.533146 7.559406 7.436938 7.977417 3.004537 2.546954 1.424568 10.087598 0.000000 8.069270 2.842374 9.565699 6.492430 5.498881 5.936305 5.057285 7.419226 7.526197 7.089604 3.909902 2.502750 1.424875 9.298286 2.458495 0.000000 2.404581 7.827998 2.472615 5.190463 6.672500 4.773367 7.697788 4.637519 5.397705 3.781958 8.927064 8.843663 10.139233 1.503679 11.307310 10.367446 0.000000 10.281467 4.869517 11.408651 7.975353 6.611020 7.897815 5.940790 8.857245 8.834091 9.225740 4.413345 3.831142 2.456908 11.355756 1.408951 2.830865 12.527415 0.000000 9.410903 4.248923 10.958308 7.865531 6.810048 7.328112 6.347852 8.736834 8.907683 8.469373 5.071259 3.800917 2.456730 10.660270 2.832290 1.406919 11.685913 2.454978 0.000000 10.435518 5.087187 11.809327 8.521921 7.289187 8.203421 6.721118 9.384376 9.491158 9.444053 5.274787 4.319682 2.834672 11.616103 2.446378 2.445152 12.701766 1.415610 1.416940 0.000000 5.460574 4.048821 5.461300 2.140409 1.104453 3.423989 2.195587 2.525910 2.849399 4.751717 3.044117 3.940214 5.170749 5.828776 5.647319 6.230177 7.065765 6.984534 7.461899 7.790169 0.000000 4.827435 2.560981 5.589796 2.129886 1.102160 2.547616 2.191950 2.763229 3.439802 4.071961 2.620578 2.761707 3.991280 5.599802 4.818358 4.787878 6.774401 6.100072 6.075002 6.638197 1.795009 0.000000 3.426644 2.296037 4.540182 2.143641 2.505766 1.103627 2.678312 3.415810 2.960676 2.164630 3.548815 3.278049 4.655290 4.453578 5.824171 5.107036 5.762937 7.088181 6.511139 7.382298 3.580823 2.511599 0.000000 2.642909 3.175294 4.150929 2.142557 2.805627 1.103702 3.756340 2.580553 3.463462 2.168904 4.528999 4.157189 5.380430 3.732957 6.563980 5.670954 4.783019 7.750438 7.010087 7.944757 3.643356 2.417085 1.765978 0.000000 6.246986 3.822188 6.143125 3.085736 2.186222 3.967827 1.103947 4.274332 2.947639 5.067453 2.179980 3.492656 4.762956 6.693785 5.116002 5.978382 8.136176 6.511737 7.206708 7.435771 2.396135 3.071068 3.560816 4.637663 0.000000 5.213522 2.496927 5.641572 2.707528 2.195391 2.835737 1.104841 4.187171 2.903652 3.865778 2.148786 2.668909 4.098319 5.948045 4.894484 5.023153 7.385966 6.265080 6.364434 6.894729 3.076085 2.720932 2.074702 3.566563 1.782131 0.000000 4.425103 5.552215 3.923494 2.152511 2.728425 3.482511 4.078207 1.101097 2.666902 4.301111 5.213801 5.848046 7.145158 4.328775 7.806915 7.988093 5.351550 9.117465 9.271638 9.780358 2.307114 3.202454 4.244313 3.618952 4.211602 4.572103 0.000000 2.761452 5.592330 2.475346 2.154248 3.451700 2.759397 4.734321 1.096817 2.728875 3.041087 5.961173 6.249597 7.598850 2.592962 8.518476 8.197219 3.597655 9.814473 9.536046 10.273144 3.574489 3.724246 3.800838 2.856843 5.082840 4.840921 1.793042 0.000000 3.705889 4.687266 4.198442 2.154959 2.673144 2.753712 4.187968 1.100614 3.437544 3.741970 5.044641 5.199326 6.384929 4.075478 7.246087 6.966723 4.949270 8.461731 8.223052 8.898167 2.742119 2.496506 3.581510 2.348257 4.751036 4.547090 1.802823 1.806495 0.000000 3.374942 5.553904 2.215253 2.152411 3.478068 2.874218 4.036725 2.641244 1.101121 2.805156 5.552896 6.126289 7.607245 3.114995 8.457967 8.373673 4.542798 9.844629 9.770789 10.435973 3.758783 4.261137 3.499146 3.732967 4.037433 3.857984 2.900114 2.425215 3.677777 0.000000 4.851238 5.323720 3.921065 2.143581 2.670346 3.497963 3.085198 2.746118 1.101403 4.102338 4.562099 5.519324 6.948635 4.758882 7.539826 7.958421 6.135431 8.943724 9.297331 9.736748 2.562044 3.705076 3.841149 4.269176 2.739606 3.341781 2.470468 3.158163 3.716225 1.804915 0.000000 4.272681 4.460091 3.823169 2.161565 2.834779 2.743904 2.689084 3.440103 1.099051 3.105798 4.200946 4.874613 6.345761 4.502097 7.127294 7.208692 6.001527 8.519268 8.585725 9.168229 3.364314 3.735749 2.751000 3.785428 2.628596 2.307193 3.705355 3.700033 4.283288 1.807863 1.798165 0.000000 2.049242 4.270035 3.707530 3.525237 4.567406 2.125062 4.898815 4.319560 3.953484 1.102683 5.860733 5.437635 6.673154 3.234710 7.958594 6.791450 4.325536 9.127483 8.129876 9.204333 5.515880 4.570805 2.329506 2.564167 5.609871 4.149045 5.315390 4.079126 4.564195 3.821468 5.043851 3.810064 0.000000 2.129058 4.961537 2.402598 2.865187 4.197524 2.216427 4.537588 3.670478 2.640719 1.102923 5.847156 5.897333 7.308052 2.555610 8.422911 7.742011 3.978346 9.721736 9.137318 10.040733 4.946713 4.607393 2.683322 3.102877 4.933404 3.884501 4.448827 3.303650 4.327085 2.233652 3.718973 2.572695 1.795262 0.000000 7.599305 3.140563 8.070750 4.757334 3.490697 5.090186 2.178175 5.970357 5.082567 6.325944 1.106797 2.167169 2.873757 8.376379 2.938624 4.205604 9.772244 4.275180 5.225350 5.254424 3.910090 3.704166 4.289119 5.488284 2.412771 2.559936 6.093880 6.867201 6.082356 6.153412 5.089013 4.608084 6.518410 6.439493 0.000000 7.321737 3.170036 7.828077 4.270639 2.740260 4.837177 2.204901 5.124419 4.955464 6.286202 1.108183 2.181977 2.876932 8.057592 2.911579 4.227387 9.346920 4.254471 5.241397 5.253103 2.869021 2.707224 4.312675 4.965436 2.622039 3.083727 5.148011 6.151907 5.028049 6.021399 4.836535 4.862420 6.640437 6.575191 1.763995 0.000000 9.189842 4.062090 9.952956 6.438530 4.974860 6.683231 4.166941 7.368657 7.111235 8.068812 2.640001 2.793447 2.196901 10.091747 1.095115 3.458444 11.367235 2.162964 3.927289 3.431908 5.213167 4.732718 5.929487 6.729842 4.545178 4.692475 7.472711 8.370915 7.156887 8.178108 7.067669 6.817280 8.176865 8.408300 2.405465 2.348338 0.000000 7.311564 2.491916 8.971363 6.154448 5.392910 5.368206 5.086185 7.071591 7.233457 6.389866 4.216131 2.680559 2.172063 8.602736 3.442469 1.094756 9.609768 3.925418 2.184244 3.445578 6.244028 4.637320 4.564110 5.047748 6.096554 4.885173 7.766448 7.741015 6.608922 7.980256 7.798790 6.924847 5.985404 7.110916 4.643012 4.679246 4.355198 0.000000 2.514803 7.680748 3.296541 5.357498 6.728476 4.813997 7.848802 4.699105 5.852854 4.001566 8.947845 8.723627 9.929278 2.161874 11.126655 10.051607 1.100985 12.282021 11.317407 12.370673 7.142769 6.652808 5.806498 4.572468 8.402820 7.581948 5.496957 3.757098 4.760473 5.138744 6.601171 6.482815 4.433822 4.468168 9.860352 9.315368 11.263345 9.263232 0.000000 2.873099 8.356084 3.018787 5.951360 7.453808 5.366920 8.347969 5.587519 6.041788 4.148389 9.584154 9.435540 10.723006 2.137440 11.941003 10.878797 1.106051 13.148338 12.191711 13.264785 7.932527 7.569222 6.256536 5.452706 8.788728 7.912814 6.331099 4.568332 5.929300 5.144640 6.850970 6.501687 4.484473 4.242533 10.374529 10.094290 12.041410 10.061979 1.778516 0.000000 3.315914 8.586512 2.675053 5.613736 7.093015 5.471320 8.185785 4.859620 5.694122 4.602448 9.470803 9.523779 10.848287 2.147076 11.949476 11.166007 1.099869 13.197988 12.492671 13.448904 7.332604 7.274638 6.507517 5.508357 8.519322 7.972654 5.381045 3.771246 5.241681 4.770723 6.275567 6.409653 5.275288 4.668786 10.319052 9.812752 11.933303 10.463339 1.812747 1.784778 0.000000 11.214867 5.838163 12.226985 8.733541 7.299184 8.787822 6.588485 9.585607 9.523633 10.146518 5.043941 4.717855 3.449235 12.238042 2.174241 3.925453 13.433031 1.094601 3.445844 2.179205 7.550711 6.862218 7.995787 8.672559 7.024720 7.001772 9.746344 10.581836 9.213797 10.567419 9.530123 9.215513 10.101449 10.594840 4.779775 4.747255 2.487092 5.020016 13.209447 14.083687 14.061708 0.000000 9.768090 4.905448 11.474606 8.555718 7.616797 7.865578 7.229944 9.388341 9.644614 8.902307 6.041257 4.674581 3.449174 11.075093 3.926906 2.172859 12.015279 3.445733 1.094630 2.180543 8.320793 6.823182 7.073686 7.474211 8.138635 7.158911 10.001160 10.121382 8.823286 10.445668 10.112125 9.324355 8.458702 9.629842 6.231911 6.256197 5.021871 2.521679 11.583587 12.466897 12.870463 4.348419 0.000000 11.465090 6.159046 12.884167 9.605370 8.365946 9.271401 7.805235 10.437139 10.585185 10.497215 6.342974 5.414805 3.929842 12.664415 3.437307 3.436538 13.720935 2.179035 2.181080 1.095171 8.838000 7.697033 8.454993 8.979525 8.496342 7.982193 10.825809 11.327633 9.916181 11.529701 10.820410 10.260388 10.225189 11.110288 6.275661 6.273917 4.331810 4.352332 13.356116 14.276770 14.477646 2.507603 2.510432 0.000000 C16H24NO3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:17,8,9,20,18,19,7,15,16,11,5,6,10,14,13,12,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.4,18.1,19.1/rA:44OO1O1N4CCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s7;s2s11;s12;s1s3;s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8682687 0.1145366 0.1059165 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= 14196 NPrTT= 71368 LenC2= 11840 LenP2D= 37011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.00D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -902.734684833587 -902.858620139856 -0.123935306269 -902.943974741879 -0.085354602023 -902.315272066233 0.628702675646 -903.076273286414 -0.761001220181 -903.124929037101 -0.048655750687 -903.127360880140 -0.002431843040 -903.127559768152 -0.000198888012 -903.127587103833 -0.000027335681 -903.127596789868 -0.000009686035 -903.127509859027 0.000086930841 -903.127512423279 -0.000002564252 -903.127511150136 0.000001273143 -903.127512695418 -0.000001545282 -903.127512740891 -0.000000045473 -903.127512741860 -0.000000000969 -903.127512741939 -0.000000000079 -903.127512741929 0.000000000010 -903.127512741948 -0.000000000018 -903.127512742 19 8.986176040604e+02 -5.155101774368e+03 1.818462372869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.47D+02 1.50D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.71D+02 3.26D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.74D-01 7.23D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.94D-05 6.66D-04. 67 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.38D-08 1.03D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.46D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.62D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 601 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.587 -4.474 182.045 6.714 -0.715 118.634 424.385 -3.960 359.124 29.064 -1.126 197.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4870.900S 2017-11-18T18:46:32.000+01:00 -18.92845 -18.88507 -18.86638 -14.26592 -10.15303 -10.10146 -10.09372 -10.09069 -10.08797 -10.08158 -10.07445 -10.04206 -10.03156 -10.02016 -10.01491 -10.01102 -10.00907 -10.00759 -10.00586 -10.00380 -1.13060 -1.06410 -1.05943 -1.05248 -0.88030 -0.86637 -0.85307 -0.81556 -0.80848 -0.79935 -0.78295 -0.77612 -0.75078 -0.71491 -0.68435 -0.66257 -0.64231 -0.63797 -0.61749 -0.61105 -0.59629 -0.58854 -0.57398 -0.56030 -0.55558 -0.54009 -0.53748 -0.52887 -0.52229 -0.51806 -0.51012 -0.50690 -0.50061 -0.49653 -0.49355 -0.49005 -0.48636 -0.48036 -0.47450 -0.47364 -0.46591 -0.45889 -0.44747 -0.44406 -0.43839 -0.43347 -0.42536 -0.41343 -0.41030 -0.39791 -0.38355 -0.35218 -0.33126 -0.32721 -0.31990 -0.20208 -0.17018 -0.13695 -0.11712 -0.10506 -0.08107 -0.07468 -0.06990 -0.06662 -0.05761 -0.04400 -0.03583 -0.02307 -0.01858 -0.01063 -0.00212 0.00300 0.00777 0.00865 0.01112 0.01805 0.02377 0.03283 0.03699 0.04125 0.04344 0.04491 0.05021 0.05312 0.05669 0.05977 0.06685 0.07077 0.07150 0.07519 0.08070 0.09245 0.09939 0.10531 0.11179 0.11781 0.11974 0.12640 0.13707 0.13954 0.14175 0.15643 0.16393 0.16739 0.17048 0.17622 0.18002 0.18262 0.18887 0.19400 0.20146 0.21183 0.21523 0.21795 0.22411 0.22924 0.23491 0.24503 0.24872 0.25556 0.26398 0.27232 0.27651 0.27796 0.28533 0.28811 0.29527 0.30075 0.30634 0.30709 0.31421 0.32412 0.32892 0.33835 0.34094 0.35300 0.36576 0.37263 0.38069 0.38778 0.39929 0.41719 0.41854 0.44090 0.45180 0.49354 0.50646 0.50854 0.52579 0.53075 0.55478 0.56082 0.57879 0.58610 0.59909 0.62424 0.64309 0.65572 0.68271 0.70599 0.71935 0.72578 0.75463 0.75785 0.77195 0.78350 0.79097 0.79830 0.80665 0.81928 0.82702 0.83850 0.84980 0.85861 0.87472 0.88076 0.89108 0.90112 0.92333 0.95138 0.95287 0.96166 0.96913 0.98306 0.99245 1.00411 1.02150 1.03481 1.04330 1.06590 1.07904 1.10016 1.10766 1.11502 1.15602 1.16434 1.18941 1.21356 1.22469 1.23543 1.27265 1.28344 1.35083 1.39937 1.43045 1.53341 1.58868 1.61852 22.20981 22.25353 22.33094 22.38832 22.39929 22.42448 22.44887 22.45464 22.48896 22.49234 22.50466 22.50658 22.55405 22.58111 22.59869 22.67573 31.31611 41.37887 41.41622 41.44305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O 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 H H H H H H -0.242437 -0.267960 -0.266743 -0.097613 -0.363449 -0.322644 -0.409382 -0.571677 -0.618921 -0.344456 -0.553905 0.143986 0.285617 0.295208 -0.329509 -0.340478 -0.732508 -0.239572 -0.219226 -0.206763 0.258210 0.295212 0.312115 0.273068 0.253556 0.225587 0.259196 0.292250 0.261584 0.324433 0.258244 0.267070 0.270962 0.257662 0.275347 0.250100 0.245786 0.275968 0.261599 0.273356 0.260447 0.247653 0.250281 0.252746 1.00000 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 N C C C C C C C C C C C C C C C C -0.242437 -0.267960 -0.266743 -0.097613 0.189973 0.262539 0.069762 0.241353 0.230825 0.184168 -0.028457 0.143986 0.285617 0.295208 -0.083723 -0.064510 0.062893 0.008081 0.031055 0.045983 1.00000 -1.02162268e+00 1.26188574e+00 6.68758349e-01 2.66586949e+02 -4.47388427e+00 1.82044817e+02 6.71385083e+00 -7.15349740e-01 1.18633901e+02 -8.6666 -2.2557 -0.0005 -0.0004 0.0007 8.7405 27.1663 33.5419 34.8533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9732 33.5231 34.6409 47.9101 54.3887 64.0301 89.2315 98.8483 109.0349 140.3462 155.3531 172.2162 200.2359 213.7102 238.1509 252.4598 287.7738 312.8754 323.4993 357.6688 361.2894 386.7628 396.5343 402.6355 414.1127 422.8198 431.0897 465.1642 478.8578 536.6981 568.3095 573.4270 610.5508 612.3571 641.2129 669.8976 692.2099 721.4409 750.8040 771.8628 804.5435 829.6741 857.3000 863.3043 887.4654 923.8785 941.9033 953.6848 972.2394 988.5231 989.2775 996.4000 997.0212 1014.0247 1017.9703 1026.5392 1030.9561 1042.9509 1048.8843 1082.8180 1092.2091 1096.7716 1110.7894 1144.4350 1173.2909 1181.0157 1190.2160 1194.5124 1210.1872 1220.8294 1240.4247 1259.2516 1278.3541 1318.0452 1319.9024 1326.7200 1333.6316 1345.1386 1376.3920 1383.2225 1391.7126 1393.2156 1397.9676 1425.6339 1437.5932 1438.7405 1441.6820 1447.5535 1447.7874 1450.8129 1454.7930 1458.0594 1467.0465 1477.3949 1481.3612 1483.4661 1493.5308 1515.7138 1551.5973 1589.6526 1609.6389 1640.8387 2989.7221 3007.8713 3012.5778 3016.4852 3026.1607 3029.5308 3032.0515 3040.4314 3045.5781 3072.6089 3094.8730 3099.9998 3105.2315 3106.4252 3128.3876 3138.4293 3140.4127 3146.6080 3146.9468 3147.3661 3156.8160 3167.0061 3173.2288 3178.4384 5.1505 3.1358 4.0190 1.5471 4.1160 2.2286 4.2816 5.2712 4.5885 4.1588 4.7204 3.3141 1.9352 3.9628 1.8466 1.7048 2.2211 1.7767 4.6270 1.2831 2.0641 2.7536 2.7833 3.2602 3.2002 2.3888 2.4638 3.9189 4.2598 2.3931 3.2536 2.5593 4.5762 6.1061 3.9117 3.2360 1.8084 2.7206 3.6898 1.7244 1.8427 3.2479 1.2586 2.6638 2.6008 2.8293 3.3392 1.5336 3.5051 2.0725 6.0732 1.4064 2.0815 2.2212 1.3695 2.0978 1.8993 1.6868 2.0740 2.1189 1.6783 2.4731 1.3974 1.7105 1.2889 1.0716 3.1360 1.1422 1.3886 1.6626 2.0907 1.3236 1.4732 1.3874 1.1837 1.2146 1.2893 1.5930 1.2472 1.2558 1.2278 8.2166 1.2500 1.1470 1.4045 1.3793 1.2453 1.0698 1.0890 1.0633 1.1052 1.0754 1.0939 1.0695 1.0787 2.1594 1.0591 1.0545 6.1896 6.2025 5.9754 8.4893 1.0625 1.0401 1.0549 1.0399 1.0577 1.0600 1.0380 1.0595 1.0966 1.1017 1.1042 1.0923 1.1066 1.1060 1.1058 1.1049 1.0863 1.0882 1.1029 1.1046 1.0921 1.0966 1.1028 1.1017 0.0022 0.0021 0.0028 0.0021 0.0072 0.0054 0.0201 0.0303 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