Gaussian 09 GINC-KIMIK2022 CBGUSER 000149180 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,13,17,9,12,16,18,10,14,11,15,8,4,5,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:40ONNCCCCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s8;s7;s9s11;s3s11;s1s10;s8;s12s15;s3s16;s3;s1;s4;s5;s6;s7;s2;s9;s10;s12;s13;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9362.inp" -scrdir="/scratch/" chk=000149180.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149180 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 19 20 20 20 15 20 6 7 25 14 18 19 5 6 9 21 7 10 22 8 23 12 24 11 16 13 26 15 27 13 14 17 28 29 30 31 17 18 32 33 34 35 36 37 38 39 40 1.3752 1.4159 1.4763 1.469 1.0216 1.4719 1.382 1.4555 1.5439 1.5486 1.5054 1.0999 1.5407 1.5097 1.0993 1.513 1.0997 1.5081 1.0978 1.3507 1.452 1.3391 1.0866 1.3433 1.0857 1.4487 1.5177 1.3415 1.0861 1.0856 1.0972 1.0972 1.4439 1.3384 1.084 1.085 1.0841 1.0948 1.0953 1.0953 1.0965 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 7 14 14 18 5 5 5 6 6 9 4 4 4 7 7 10 2 2 2 4 4 8 2 2 2 5 5 12 6 6 11 4 4 13 5 5 15 8 8 13 7 7 17 9 9 11 3 3 3 11 11 30 1 1 10 8 8 18 12 12 15 3 3 16 3 3 3 35 35 36 1 1 1 38 38 39 1 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 7 25 25 18 19 19 6 9 21 9 21 21 7 10 22 10 22 22 4 8 23 8 23 23 5 12 24 12 24 24 11 16 16 13 26 26 15 27 27 13 14 14 17 28 28 11 29 29 11 30 31 30 31 31 10 17 17 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.9561 106.7767 108.3936 107.7125 121.2048 116.5352 122.0119 105.2259 111.9896 110.1124 115.0971 107.7319 106.6068 104.797 111.3718 110.5054 113.6826 108.0691 108.348 105.7568 112.3921 107.5421 115.5205 107.4028 107.8693 103.9425 113.5276 108.2858 114.4106 109.9228 106.6385 122.6443 117.7188 119.6169 122.801 118.0452 119.1444 121.7451 117.2201 121.0341 120.6885 123.0834 116.227 121.5743 118.8382 119.5377 122.1446 119.6384 118.209 112.5146 108.8717 108.7169 109.2614 109.2673 108.1107 123.518 114.9512 121.5029 119.5016 119.6396 120.8581 121.1127 120.2601 118.622 123.968 114.5573 121.4746 110.0761 111.0272 111.2856 108.6025 108.2853 107.4597 111.9357 111.4698 107.8211 110.4854 107.5755 107.3275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 20 20 15 15 15 7 7 7 25 25 25 6 6 6 25 25 25 18 18 18 19 19 19 14 14 19 19 14 14 14 18 18 18 6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 10 10 10 22 22 22 4 4 7 7 22 22 2 2 4 4 23 23 2 2 5 5 24 24 6 6 16 16 6 6 11 11 4 4 26 26 5 5 27 27 8 8 14 14 8 8 8 13 13 13 7 7 28 28 1 1 10 10 8 8 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 10 17 38 39 40 4 8 23 4 8 23 5 12 24 5 12 24 11 30 31 11 30 31 16 34 16 34 35 36 37 35 36 37 7 10 22 7 10 22 7 10 22 2 8 23 2 8 23 2 8 23 13 26 13 26 13 26 2 12 24 2 12 24 2 12 24 15 27 15 27 15 27 11 16 11 16 11 16 17 28 17 28 17 28 13 14 13 14 18 32 18 32 11 29 11 29 1 17 1 17 9 29 9 29 3 30 31 3 30 31 15 33 15 33 12 33 12 33 3 34 3 34 58.0944 -120.0088 49.4518 -74.8676 167.577 30.4762 157.3756 -84.0503 -85.317 41.5824 160.1565 -37.967 86.959 -154.8267 78.281 -156.793 -38.5786 3.5066 -117.7635 124.6771 177.8952 56.6251 -60.9344 -3.0616 176.8461 -177.14 2.7678 -93.9659 145.7453 26.0929 80.3737 -39.9152 -159.5675 -11.824 -135.1564 104.3626 -137.555 99.1125 -21.3684 104.0129 -19.3195 -139.8005 -10.5741 -135.5559 104.0482 113.2053 -11.7765 -132.1724 -128.0372 106.981 -13.4149 128.2765 -52.853 8.1513 -172.9783 -111.2315 67.6389 30.1351 -94.2227 145.8467 151.9677 27.6099 -92.3207 -87.7233 147.9189 27.9884 99.4246 -80.2655 -18.682 161.628 -138.8336 41.4763 -113.4973 68.1371 7.9794 -170.3862 128.1212 -50.2444 -139.0971 43.4814 -20.0067 162.5718 101.7415 -75.68 0.6943 -179.6874 179.03 -1.3517 -179.4472 0.8465 2.1359 -177.5704 0.551 179.504 -178.3076 0.6454 -178.6292 -0.6462 1.0492 179.0322 -5.4541 175.5786 174.9024 -4.0649 -1.3629 119.6844 -122.2183 178.2712 -60.6815 57.4158 0.5929 -178.5587 177.9967 -1.1549 -171.0334 8.1318 10.8213 -170.0135 0.0738 -179.8279 179.7764 -0.1252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11305 LenP2D= 36655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.49D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00083 0.00166 0.00561 0.00786 0.00994 0.01210 0.01305 0.01326 0.01407 0.01522 0.01589 0.01607 0.01836 0.01947 0.02070 0.02141 0.02166 0.02274 0.02317 0.02388 0.02492 0.02642 0.02981 0.03763 0.04292 0.04524 0.04560 0.04650 0.04794 0.05100 0.05386 0.05750 0.05962 0.06684 0.06940 0.07112 0.07309 0.07415 0.07829 0.08911 0.09891 0.10184 0.10777 0.10817 0.11539 0.15228 0.15851 0.15900 0.15928 0.15950 0.15988 0.15996 0.16000 0.16006 0.16072 0.16087 0.16206 0.16608 0.17687 0.18276 0.19492 0.20343 0.22026 0.22254 0.22775 0.23219 0.23466 0.24117 0.24683 0.24800 0.26071 0.26982 0.28955 0.29976 0.30124 0.30347 0.30892 0.31232 0.32875 0.33490 0.33697 0.33727 0.33775 0.33875 0.33955 0.34002 0.34140 0.34161 0.34232 0.34261 0.34267 0.34326 0.34508 0.35219 0.35270 0.35327 0.35383 0.35473 0.35509 0.35747 0.37103 0.37240 0.37509 0.39250 0.42990 0.44284 0.45713 0.50015 0.51208 0.53565 0.55271 0.55801 0.56278 RFO step: Lambda=-1.77096522D-08. 1 2 3 0.00162351 0.00000101 0.00000000 0.00000145 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.65932 2.76349 2.86126 2.81918 1.95234 2.80568 2.62091 2.76310 3.01626 2.99138 2.85278 2.09336 2.95190 2.86432 2.09153 2.87451 2.09537 2.87432 2.09822 2.61800 2.74578 2.58890 2.07546 2.59128 2.06892 2.75848 2.88646 2.57609 2.07229 2.07699 2.12117 2.09970 2.78422 2.61251 2.06271 2.07037 2.06957 2.10306 2.08394 2.09302 2.09429 2.09393 2.07870 2.03277 1.84520 1.90923 1.92888 2.09787 2.01652 2.12662 1.82572 1.94796 1.85965 2.01465 1.90095 1.90751 1.79460 1.98047 1.87239 2.00724 1.88343 1.91692 1.87150 1.92341 1.85041 2.04038 1.87867 1.89011 1.84727 1.95216 1.88546 1.94701 1.94369 1.88791 2.11424 2.06547 2.10254 2.13548 2.04732 2.10028 2.07855 2.06934 2.13240 2.12060 2.09785 2.06191 2.12174 2.03656 2.12322 2.13868 2.08532 2.05910 1.95548 1.91223 1.88753 1.93246 1.92385 1.84874 2.20792 1.95114 2.12405 2.07834 2.10234 2.09806 2.10845 2.13142 2.04324 2.13545 2.01790 2.12849 1.94856 1.92425 1.92906 1.89162 1.88031 1.88827 1.93835 1.93783 1.84209 1.90594 1.91970 1.91931 0.00023 -3.12805 1.06060 -1.06365 3.14045 0.42699 2.66520 -1.57630 -1.65026 0.58795 2.62963 -0.65393 1.46987 -2.73750 1.41026 -2.74913 -0.67331 0.47672 -1.67522 2.60053 -2.96709 1.16415 -0.84329 -0.27215 2.92409 -3.09207 0.10417 -1.03387 -3.13756 1.05878 1.80005 -0.30364 -2.39048 -0.33354 -2.51266 1.65003 -2.52373 1.58034 -0.54016 1.67835 -0.50076 -2.62126 -0.04304 -2.21165 1.94126 2.10454 -0.06407 -2.19435 -2.02588 2.08870 -0.04158 2.10098 -1.02488 0.01959 -3.10628 -2.12972 1.02761 0.60957 -1.51754 2.65436 2.77105 0.64393 -1.46734 -1.36592 2.79016 0.67888 1.58929 -1.47237 -0.47029 2.75124 -2.59851 0.62302 -2.07877 1.01660 0.06325 -3.12456 2.18756 -1.00025 -2.52122 0.68133 -0.45589 2.74665 1.68760 -1.39304 -0.01450 -3.07386 -3.10889 0.11493 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-0.00056 0.00016 0.00001 0.00000 -0.00015 -0.00004 -0.00019 0.00153 0.00121 0.00157 0.00125 0.00152 0.00120 0.00055 0.00061 0.00047 0.00053 0.00070 0.00076 -0.00042 -0.00019 -0.00010 0.00014 0.00075 0.00044 0.00043 0.00012 0.00014 -0.00006 0.00033 0.00014 0.00010 0.00029 0.00026 0.00045 -0.00051 -0.00032 -0.00075 -0.00055 -0.00082 -0.00076 -0.00073 -0.00059 -0.00053 -0.00050 -0.00021 -0.00005 -0.00027 -0.00011 -0.00003 -0.00018 -0.00019 -0.00035 -0.00027 -0.00015 0.00004 0.00016 2.65934 2.76340 2.86103 2.81927 1.95231 2.80562 2.62093 2.76301 3.01639 2.99137 2.85288 2.09334 2.95198 2.86434 2.09151 2.87451 2.09538 2.87423 2.09820 2.61800 2.74574 2.58888 2.07546 2.59129 2.06892 2.75849 2.88645 2.57610 2.07231 2.07698 2.12118 2.09968 2.78419 2.61254 2.06271 2.07036 2.06956 2.10309 2.08395 2.09304 2.09430 2.09396 2.07870 2.03283 1.84510 1.90939 1.92889 2.09773 2.01674 2.12667 1.82571 1.94772 1.85980 2.01459 1.90112 1.90752 1.79472 1.98044 1.87225 2.00729 1.88345 1.91690 1.87153 1.92345 1.85037 2.04036 1.87861 1.89018 1.84726 1.95203 1.88535 1.94705 1.94380 1.88800 2.11422 2.06550 2.10252 2.13550 2.04721 2.10037 2.07856 2.06935 2.13239 2.12062 2.09772 2.06200 2.12185 2.03658 2.12309 2.13863 2.08539 2.05908 1.95542 1.91231 1.88748 1.93246 1.92387 1.84875 2.20790 1.95114 2.12407 2.07834 2.10235 2.09802 2.10844 2.13134 2.04332 2.13537 2.01796 2.12852 1.94868 1.92428 1.92910 1.89152 1.88024 1.88823 1.93838 1.93786 1.84211 1.90587 1.91972 1.91927 0.00036 -3.12809 1.06039 -1.06382 3.14029 0.42809 2.66631 -1.57512 -1.64920 0.58902 2.63077 -0.65424 1.46952 -2.73788 1.41009 -2.74933 -0.67356 0.47771 -1.67425 2.60147 -2.96564 1.16559 -0.84188 -0.27262 2.92350 -3.09307 0.10306 -1.03404 -3.13772 1.05863 1.80032 -0.30335 -2.39019 -0.33237 -2.51161 1.65122 -2.52234 1.58161 -0.53875 1.67978 -0.49946 -2.61982 -0.04446 -2.21311 1.93977 2.10277 -0.06588 -2.19618 -2.02753 2.08700 -0.04330 2.10177 -1.02429 0.02061 -3.10544 -2.12888 1.02825 0.60898 -1.51798 2.65371 2.77053 0.64357 -1.46793 -1.36641 2.78981 0.67832 1.58945 -1.47236 -0.47029 2.75108 -2.59855 0.62282 -2.07725 1.01781 0.06482 -3.12331 2.18909 -0.99904 -2.52067 0.68194 -0.45542 2.74718 1.68830 -1.39228 -0.01492 -3.07405 -3.10899 0.11506 -2.96504 0.07529 0.13034 -3.11251 0.03160 -3.12474 -3.12600 0.00086 -3.07632 0.05093 -0.01752 3.10973 -0.03659 3.11953 3.02417 -0.10289 -0.40017 1.74039 -2.50292 2.82115 -1.32147 0.71840 0.05385 -3.07310 3.13140 0.00446 -2.97673 0.15092 0.17727 -2.97825 -0.05399 3.02965 -3.09457 -0.01094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.006909 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.208094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 19 20 20 20 15 20 6 7 25 14 18 19 5 6 9 21 7 10 22 8 23 12 24 11 16 13 26 15 27 13 14 17 28 29 30 31 17 18 32 33 34 35 36 37 38 39 40 1.4073 1.4624 1.5141 1.4918 1.0331 1.4847 1.3869 1.4622 1.5961 1.583 1.5096 1.1078 1.5621 1.5157 1.1068 1.5211 1.1088 1.521 1.1103 1.3854 1.453 1.37 1.0983 1.3712 1.0948 1.4597 1.5274 1.3632 1.0966 1.0991 1.1225 1.1111 1.4733 1.3825 1.0915 1.0956 1.0952 1.1129 1.1028 1.1076 1.1082 1.1081 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 7 14 14 18 5 5 5 6 6 9 4 4 4 7 7 10 2 2 2 4 4 8 2 2 2 5 5 12 6 6 11 4 4 13 5 5 15 8 8 13 7 7 17 9 9 11 3 3 3 11 11 30 1 1 10 8 8 18 12 12 15 3 3 16 3 3 3 35 35 36 1 1 1 38 38 39 1 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 7 25 25 18 19 19 6 9 21 9 21 21 7 10 22 10 22 22 4 8 23 8 23 23 5 12 24 12 24 24 11 16 16 13 26 26 15 27 27 13 14 14 17 28 28 11 29 29 11 30 31 30 31 31 10 17 17 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.4693 105.722 109.391 110.5166 120.199 115.5381 121.8466 104.6063 111.6098 106.5501 115.4309 108.9163 109.2925 102.8233 113.4727 107.2798 115.0066 107.9127 109.8317 107.2292 110.2035 106.0207 116.9053 107.64 108.2952 105.841 111.8507 108.0286 111.5554 111.365 108.1694 121.137 118.3428 120.4667 122.3538 117.303 120.337 119.0923 118.5644 122.1773 121.5015 120.1979 118.1387 121.5666 116.6865 121.6517 122.5371 119.4802 117.9776 112.0409 109.5627 108.1472 110.7218 110.2286 105.9248 126.5043 111.7922 121.6991 119.0799 120.4552 120.2103 120.8052 122.1211 117.0688 122.3525 115.6173 121.9534 111.6443 110.2516 110.5268 108.3816 107.7339 108.1901 111.0595 111.0295 105.5437 109.2021 109.9907 109.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 20 20 15 15 15 7 7 7 25 25 25 6 6 6 25 25 25 18 18 18 19 19 19 14 14 19 19 14 14 14 18 18 18 6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 10 10 10 22 22 22 4 4 7 7 22 22 2 2 4 4 23 23 2 2 5 5 24 24 6 6 16 16 6 6 11 11 4 4 26 26 5 5 27 27 8 8 14 14 8 8 8 13 13 13 7 7 28 28 1 1 10 10 8 8 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 15 15 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 10 17 38 39 40 4 8 23 4 8 23 5 12 24 5 12 24 11 30 31 11 30 31 16 34 16 34 35 36 37 35 36 37 7 10 22 7 10 22 7 10 22 2 8 23 2 8 23 2 8 23 13 26 13 26 13 26 2 12 24 2 12 24 2 12 24 15 27 15 27 15 27 11 16 11 16 11 16 17 28 17 28 17 28 13 14 13 14 18 32 18 32 11 29 11 29 1 17 1 17 9 29 9 29 3 30 31 3 30 31 15 33 15 33 12 33 12 33 3 34 3 0.013 -179.2241 60.768 -60.9425 179.9342 24.4647 152.7048 -90.3154 -94.553 33.6872 150.667 -37.4675 84.2173 -156.8472 80.8019 -157.5133 -38.5777 27.3142 -95.9829 148.9994 -170.002 66.7009 -48.3168 -15.5933 167.538 -177.1626 5.9687 -59.2367 -179.7692 60.6639 103.1353 -17.3973 -136.9642 -19.1104 -143.9646 94.5399 -144.5992 90.5466 -30.9489 96.1626 -28.6916 -150.1871 -2.4662 -126.7183 111.2258 120.5811 -3.671 -125.727 -116.0742 119.6737 -2.3822 120.3773 -58.7215 1.1222 -177.9766 -122.0237 58.8775 34.9256 -86.9489 152.0838 158.7692 36.8947 -84.0726 -78.2612 159.8643 38.897 91.0595 -84.3608 -26.9454 157.6342 -148.8835 35.6961 -119.105 58.2469 3.6238 -179.0243 125.3382 -57.3099 -144.4552 39.0371 -26.1207 157.3716 96.6926 -79.8151 -0.8306 -176.1193 -178.1265 6.5847 -169.9271 4.289 7.4432 -178.3407 1.8025 -179.0309 -179.1254 0.0412 -176.2659 2.9015 -1.0184 178.1491 -2.0676 178.7539 173.3149 -5.8636 -22.8812 99.7605 -143.3649 161.6738 -75.6845 41.1901 3.0972 -176.0725 179.4314 0.2617 -170.5526 8.6577 10.1681 -170.6216 -3.0776 173.5945 -177.3083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:19,20,13,17,9,12,16,18,10,14,11,15,8,4,5,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:40ONNCCCCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s8;s7;s9s11;s3s11;s1s10;s8;s12s15;s3s16;s3;s1;s4;s5;s6;s7;s2;s9;s10;s12;s13;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511910 0.000000 9.768542 5.059986 0.000000 4.604765 2.412268 5.251622 0.000000 3.781430 2.371157 6.405810 1.543941 0.000000 5.525574 1.476258 4.338367 1.548579 2.457168 0.000000 4.239579 1.469034 6.405757 2.443853 1.540666 2.364179 0.000000 6.976082 2.484018 2.827983 2.589646 3.711995 1.513027 3.701563 0.000000 5.616747 3.478683 4.924520 1.505406 2.527960 2.577197 3.673084 2.852732 0.000000 2.395019 3.698581 7.729591 2.522287 1.509737 3.666385 2.553727 5.004627 3.407438 0.000000 7.527261 3.500966 2.486106 2.925668 4.142933 2.513626 4.533307 1.350676 2.440524 5.391333 0.000000 3.617563 2.490191 7.354202 3.310661 2.562874 3.152462 1.508064 4.604230 4.747399 2.847315 5.608594 0.000000 6.915975 3.876278 3.804836 2.498698 3.633587 2.906383 4.489396 2.433171 1.339088 4.697850 1.448690 5.646411 0.000000 9.035458 4.809150 1.471861 4.436651 5.634281 3.930959 5.961972 2.523067 3.772794 6.892126 1.517742 7.044040 2.519050 0.000000 1.375247 4.143842 8.516146 3.410836 2.493580 4.235650 2.877710 5.705034 4.553745 1.343329 6.313800 2.426218 5.804786 7.830992 0.000000 7.998573 3.126521 2.401668 3.911684 4.911227 2.537928 4.531543 1.451956 4.302925 6.200918 2.422987 5.220026 3.764644 2.896873 6.721098 0.000000 2.377324 3.642833 8.294691 3.690527 2.892701 3.970359 2.488483 5.480758 5.086855 2.432416 6.360843 1.341523 6.176317 7.850028 1.443944 6.231908 0.000000 9.267576 4.354513 1.382001 4.995919 6.066031 3.767497 5.779942 2.411075 5.077754 7.389195 2.778889 6.545966 4.227469 2.486774 7.994775 1.338362 7.560682 0.000000 11.206432 6.480958 1.455535 6.669902 7.832980 5.792879 7.842128 4.282603 6.220169 9.154799 3.823401 8.794495 5.004228 2.489805 9.963826 3.729557 9.745968 2.482163 0.000000 1.415917 6.141264 9.834990 4.725104 4.290331 5.815025 5.052277 7.150826 5.539391 2.884398 7.552520 4.558409 6.831296 9.009457 2.299781 8.240879 3.376066 9.444014 11.230340 0.000000 4.181765 3.188945 5.789759 1.099926 2.182087 2.155336 3.064781 3.197804 2.102990 2.532822 3.553060 3.481227 3.116919 5.001001 3.177002 4.403498 3.533932 5.495134 7.179781 4.050635 0.000000 4.460072 2.829213 6.502128 2.186614 1.099296 3.084105 2.152376 4.048754 2.558378 2.128997 4.230533 3.418248 3.551411 5.622472 3.279486 5.297841 3.807835 6.326138 7.872763 4.986681 3.012455 0.000000 5.394642 2.089780 4.766525 2.150811 3.048146 1.099659 2.784337 2.125929 3.348231 3.942373 3.241908 3.026559 3.727957 4.546639 4.202993 2.721500 3.727626 4.003069 6.183050 5.621157 2.225988 3.896111 0.000000 4.668670 2.091688 6.967291 3.342909 2.175181 3.281262 1.097779 4.439135 4.351645 3.073847 5.189889 2.104146 5.111773 6.540131 3.394746 5.196851 3.045747 6.371075 8.361497 5.654888 4.065158 2.310986 3.808773 0.000000 6.170733 1.021645 4.792898 2.801752 2.686819 2.043259 2.028558 2.551205 3.475865 4.150327 3.312955 3.317504 3.673961 4.492986 4.797313 3.218536 4.455438 4.253822 6.158712 6.812991 3.772353 2.738996 2.913540 2.227152 0.000000 5.462040 4.334182 5.872345 2.232699 2.835823 3.563880 4.233878 3.938446 1.086551 3.326696 3.420053 5.263901 2.095457 4.611861 4.576287 5.388255 5.388750 6.127580 7.096988 5.262352 2.587153 2.679494 4.271394 4.810617 4.305815 0.000000 2.671293 4.573739 8.174728 3.021505 2.226534 4.398258 3.521329 5.585987 3.466791 1.085673 5.735440 3.931431 4.796114 7.180469 2.118250 6.890793 3.425488 7.996844 9.556265 2.813407 2.972790 2.458657 4.754950 3.934895 4.892962 3.041920 0.000000 4.473284 2.777667 7.495412 4.114693 3.541462 3.581326 2.243624 4.895659 5.564254 3.932099 6.051979 1.086080 6.316602 7.395636 3.411240 5.214695 2.101392 6.526550 8.895854 5.433171 4.287468 4.343516 3.291842 2.649781 3.620337 6.190448 5.016626 0.000000 7.686059 4.896956 4.112734 3.481820 4.499769 3.989985 5.462235 3.392443 2.099849 5.462433 2.182638 6.666098 1.085568 2.664739 6.648302 4.604574 7.144349 4.827816 5.083608 7.511783 4.026720 4.247092 4.801715 5.998492 4.584308 2.405121 5.383451 7.369337 0.000000 9.351209 5.604592 2.101189 4.841516 6.175082 4.529968 6.667444 3.219192 4.039683 7.290622 2.146191 7.671661 2.791668 1.097224 8.234467 3.630045 8.349879 3.175572 2.724295 9.159733 5.215789 6.216809 5.016641 7.333601 5.396135 4.754818 7.481114 8.074502 2.705720 0.000000 9.491789 5.208072 2.099221 4.915213 5.928720 4.542472 6.302391 3.233038 4.065943 7.230926 2.146265 7.530230 2.768093 1.097222 8.271811 3.670626 8.368270 3.213468 2.753640 9.521704 5.615812 5.711385 5.315497 6.728586 4.692030 4.775080 7.442852 7.923275 2.619084 1.776589 0.000000 7.854879 3.031137 3.379833 4.241800 5.066182 2.721013 4.398239 2.200021 4.944945 6.280063 3.395459 4.823704 4.629597 3.980622 6.594320 1.084032 5.887948 2.110601 4.592361 8.198450 4.643691 5.584654 2.594338 5.059361 3.336644 6.023172 7.094324 4.614586 5.550952 4.681672 4.735782 0.000000 2.565481 4.521999 9.086351 4.651326 3.968833 4.822351 3.479604 6.308835 6.070846 3.387203 7.261091 2.108056 7.144909 8.727665 2.182470 6.927398 1.085003 8.263289 10.524192 3.539056 4.351060 4.890744 4.391892 3.976719 5.389938 6.370755 4.289188 2.423804 8.126864 9.196533 9.308413 6.463437 0.000000 10.097770 5.106520 2.081028 5.977623 6.996412 4.653605 6.557708 3.413238 6.146875 8.312817 3.862351 7.208040 5.310683 3.430888 8.827799 2.117014 8.268275 1.084142 2.616483 10.310786 6.435631 7.289040 4.752304 7.110382 5.034601 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4.639462 9.087009 4.829070 5.394651 2.710514 4.944478 3.036572 6.119297 7.259157 4.584482 5.624743 4.497327 4.923978 0.000000 2.521980 4.596303 9.199740 4.559807 3.967262 4.877233 3.529635 6.388760 5.940917 3.436293 7.286800 2.155667 7.083022 8.767094 2.200038 7.098548 1.095594 8.470418 10.658514 3.980682 4.064881 4.966046 4.519859 4.018857 5.492512 6.165790 4.350899 2.521205 8.051951 9.173187 9.412958 6.709834 0.000000 10.347529 4.965354 2.106272 6.079318 6.936193 4.710092 6.450833 3.455558 6.246451 8.394223 3.925463 7.241160 5.379802 3.448792 8.987322 2.170991 8.428446 1.095168 2.646730 11.161211 6.737006 6.937384 4.930308 6.881489 4.645704 7.315743 9.045749 7.029192 5.953823 3.924196 4.200617 2.511370 9.156289 0.000000 11.798578 7.068989 2.139357 7.155040 8.290659 6.319789 8.391519 4.803215 6.614883 9.643977 4.237830 9.365776 5.330465 2.785829 10.509828 4.338335 10.334636 3.129718 1.112891 12.290134 7.789190 8.098869 6.702913 8.924455 6.678978 7.461092 9.985451 9.445160 5.298462 2.655804 2.993332 5.208188 11.158898 3.280029 0.000000 11.886595 6.654810 2.114312 7.352087 8.248816 6.274892 8.062569 4.807864 7.064836 9.710994 4.606682 9.072564 5.887028 3.436144 10.525037 3.979122 10.198434 2.601212 1.102774 12.503033 8.105839 8.011755 6.703237 8.427049 6.131234 8.009994 10.168711 9.024651 6.061740 3.802023 3.682678 4.655331 11.026188 2.289700 1.796847 0.000000 11.594137 6.745065 2.121408 7.004841 7.870373 6.262847 7.992134 4.793278 6.384116 9.271773 4.118113 9.175227 5.088430 2.777066 10.264388 4.482815 10.189379 3.304365 1.107577 12.013499 7.834864 7.459335 6.900736 8.334983 6.125306 7.180763 9.549036 9.338340 4.981818 3.243385 2.475998 5.404316 11.113573 3.538195 1.793363 1.790366 0.000000 2.128732 6.527306 10.020234 4.807575 4.295301 6.213076 5.364148 7.450145 5.187228 2.863142 7.562331 5.165707 6.541375 9.000032 2.751994 8.740434 4.103106 9.893016 11.383789 1.108248 4.277443 4.815864 6.352365 5.844582 7.092505 4.563448 2.385260 6.165537 7.026858 9.273865 9.260948 8.908963 4.447569 10.875311 11.746862 12.105320 11.539884 0.000000 2.128215 6.571755 10.495908 5.371105 4.333331 6.656696 5.202700 7.943183 5.853273 2.864969 8.135027 5.106303 7.181496 9.600294 2.752707 9.169717 4.111434 10.321166 11.856655 1.108060 5.133213 4.643323 6.946875 5.336615 7.007256 5.303011 2.400099 6.116276 7.697485 10.060495 9.783015 9.276201 4.518189 11.255184 12.366741 12.504442 11.930202 1.806598 0.000000 2.051994 7.525534 11.502719 6.219308 5.459707 7.459537 6.195857 8.824841 6.821167 3.954856 9.105021 5.696151 8.189488 10.587265 3.326470 10.012970 4.436344 11.242417 12.902523 1.099999 5.675087 6.021199 7.498854 6.500264 8.140318 6.286616 3.700743 6.581626 8.744332 10.909643 10.889822 10.031071 4.437607 12.164832 13.319779 13.552653 13.087110 1.808795 1.808390 0.000000 1.0360526 0.1600194 0.1438096 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11226 LenP2D= 36284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -842.958540308262 -843.073368555335 -0.114828247072 -843.207649598417 -0.134281043083 -843.222674016224 -0.015024417806 -843.271569542358 -0.048895526134 -843.273238884735 -0.001669342377 -843.273512399370 -0.000273514635 -843.273626736308 -0.000114336939 -843.273628527136 -0.000001790828 -843.273827824283 -0.000199297147 -843.273827977740 -0.000000153457 -843.273828192384 -0.000000214644 -843.273828372363 -0.000000179979 -843.273828400310 -0.000000027947 -843.273828401031 -0.000000000720 -843.273828401176 -0.000000000146 -843.273828401193 -0.000000000017 -843.273828401222 -0.000000000029 -843.273828401 18 8.404068311535e+02 -5.009757165985e+03 1.802762932369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34840045e+00 8.55622713e-01 -1.59440408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023183271 -0.011630538 0.000163168 0.011817749 -0.020375912 0.006267765 -0.002727833 -0.002710657 0.006283222 0.008412636 0.017233565 -0.009641289 -0.024477388 0.003568047 -0.002442428 0.005318305 0.005239629 -0.005899490 -0.005138770 -0.005617081 0.003955067 -0.003980761 -0.027913943 -0.010226332 -0.021244006 0.001244823 0.000261766 0.010894623 0.012519886 0.017209279 0.007022361 0.019492920 0.009269539 0.014579062 -0.005543280 0.001196525 0.019431181 0.002053608 0.000926079 -0.004557852 -0.009450000 -0.003580802 0.009526807 -0.011039467 0.007096092 -0.038808760 -0.005225265 -0.000545663 -0.009930770 -0.008231991 -0.005755941 0.039657728 0.004020185 -0.000309197 -0.002961232 -0.004028120 -0.002456767 -0.015326331 0.023184181 -0.017986525 -0.006918222 0.001063140 -0.003041318 0.004179351 0.002613352 0.002319701 -0.000938712 -0.004242734 -0.004086439 0.000054485 -0.003659561 0.007438958 0.008801058 -0.002717720 0.007123779 -0.007012699 0.005039424 0.002108895 -0.002367396 0.007600902 0.000481650 0.006290092 -0.006233305 0.000437691 0.004393310 0.007706067 0.002619254 0.003404400 0.011419594 -0.004905719 0.004258578 0.006890769 0.008685017 -0.001487053 -0.005173664 -0.000167204 -0.007410683 -0.001978864 -0.003306244 0.005479937 -0.005902912 -0.001927563 0.007351173 0.003455680 -0.008553999 0.002893577 -0.005746842 0.001162272 -0.000444664 0.004486675 0.004162827 0.007184547 0.000024494 -0.004027709 0.004603042 0.008446875 0.001081072 -0.006637598 0.000118038 -0.001388986 0.039657728 0.010000756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.304521597291 -843.304572246575 -0.000050649284 -843.304570820281 0.000001426294 -843.304686468226 -0.000115647946 -843.304686418275 0.000000049951 -843.304686831289 -0.000000413014 -843.304687211190 -0.000000379901 -843.304687247047 -0.000000035856 -843.304687248818 -0.000000001772 -843.304687248990 -0.000000000172 -843.304687249041 -0.000000000050 -843.304687249037 0.000000000004 -843.304687249 12 8.390111648393e+02 -4.968077555823e+03 1.782866438738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13235 0.85934 0.94646 0.90441 1.07874 1.07236 1.27382 0.29258 0.25635 0.45919 1.15953 0.83070 0.84776 0.79417 0.89414 1.16937 0.93432 0.10374 0.44562 0.10423 1.15912 0.83125 0.81796 0.67310 0.95311 0.95019 1.18272 0.09384 0.05571 0.38252 1.17436 0.81395 0.72404 0.63152 0.86536 0.86354 0.88320 0.10870 0.01440 0.11095 1.17438 0.81396 0.72523 0.63010 0.85934 0.86436 0.88188 0.11781 0.03703 0.12561 1.17437 0.81391 0.72592 0.66011 0.87827 0.84418 0.86561 0.04923 0.12696 0.14219 1.17436 0.81403 0.73066 0.61091 0.80396 0.87189 0.91880 0.06806 0.07246 0.23019 1.17436 0.81383 0.74799 0.44920 0.89322 0.92301 0.77303 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0.23419 0.51634 0.24427 0.51712 0.24969 0.51336 0.23245 0.50490 0.23309 0.51629 0.25850 0.51510 0.24167 0.51246 0.24373 0.51674 0.26898 0.51193 0.27615 0.51545 0.27362 0.51275 0.23156 0.51148 0.24597 0.51712 0.25449 0.50961 0.27027 0.51214 0.26681 0.51094 0.25938 0.51125 0.27030 0.51134 0.26810 0.51352 0.24541 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275598 -0.283605 -0.099528 -0.190030 -0.229710 -0.280750 -0.295318 0.254259 -0.286056 -0.396089 0.206828 -0.172859 -0.379804 -0.493742 0.307285 -0.393693 -0.331681 -0.189120 -0.601841 -0.536281 0.251585 0.239395 0.233188 0.254183 0.262007 0.225215 0.243228 0.243818 0.214276 0.211917 0.210938 0.255693 0.242559 0.228394 0.220124 0.221058 0.229681 0.218452 0.220561 0.241063 0.00000 9.20767977e-01 9.30273946e-01 4.79784167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3404 2.3645 1.2195 3.5434 -93.8610 -112.7732 -120.5305 -7.7291 1.8241 1.1162 15.1939 -3.7183 -11.4756 -7.7291 1.8241 1.1162 112.9005 7.0757 44.8967 -20.9401 51.2986 27.8344 -12.0590 -5.7836 8.6378 -0.5836 -7119.4317 -1274.5565 -341.3655 -245.7910 -40.4953 72.6183 44.3817 -122.1792 13.4781 -1394.3450 -1475.8056 -281.1528 0.6768 -13.7871 49.8255 0 -843.3046872 3.89E-9 1.497E-5 11.2962906,-2.7644698,-8.5318207,-5.7464082,1.3561974,0.8298642 C01 [X(C17H20N2O1)] 0.920768 0.9302739 0.4797842 @ -0.000014636 0.000035219 0.000003630 0.000044025 0.000027457 -0.000029554 0.000023600 0.000032505 -0.000013471 0.000005282 -0.000013948 -0.000037228 -0.000011416 -0.000005590 0.000022935 -0.000019027 -0.000030022 0.000025988 -0.000041433 -0.000010562 -0.000002158 0.000014618 0.000005641 -0.000003868 0.000022491 0.000014882 0.000024176 0.000000546 0.000013248 0.000001212 -0.000005075 -0.000002199 0.000009813 0.000031326 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-0.000000146 -0.000000486 0.000011890 -0.000002069 -0.000000675 0.000009066 248.19469999999984 AuxInfo=1/0/N:19,20,13,17,9,12,16,18,10,14,11,15,8,4,5,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:40ONNCCCCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s8;s7;s9s11;s3s11;s1s10;s8;s12s15;s3s16;s3;s1;s4;s5;s6;s7;s2;s9;s10;s12;s13;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000149180 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,13,17,9,12,16,18,10,14,11,15,8,4,5,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:40ONNCCCCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s8;s7;s9s11;s3s11;s1s10;s8;s12s15;s3s16;s3;s1;s4;s5;s6;s7;s2;s9;s10;s12;s13;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28808.inp" -scrdir="/scratch/" chk=000149180-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 000149180 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000054 0.072842 0.025205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.093605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.8952657986 240 560 240 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 40 40 40 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,13,17,9,12,16,18,10,14,11,15,8,4,5,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:40ONNCCCCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s8;s7;s9s11;s3s11;s1s10;s8;s12s15;s3s16;s3;s1;s4;s5;s6;s7;s2;s9;s10;s12;s13;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623362 0.000000 9.891154 4.959683 0.000000 4.653247 2.493625 5.293508 0.000000 3.833954 2.436785 6.295836 1.596135 0.000000 5.676007 1.514113 4.344937 1.582969 2.515501 0.000000 4.297769 1.491844 6.291599 2.468700 1.562078 2.396305 0.000000 7.125889 2.489413 2.833323 2.645534 3.725616 1.521127 3.703391 0.000000 5.586491 3.624518 4.969740 1.509625 2.569322 2.614792 3.744163 2.920882 0.000000 2.481244 3.799243 7.713429 2.602379 1.515733 3.805107 2.596014 5.099514 3.396277 0.000000 7.613791 3.561488 2.497901 2.963562 4.130230 2.532289 4.547822 1.385388 2.481699 5.419348 0.000000 3.654301 2.495635 7.317968 3.211760 2.549402 3.129661 1.521022 4.593934 4.677395 2.899417 5.588362 0.000000 6.929950 4.002867 3.821471 2.523762 3.645640 2.935295 4.546200 2.482631 1.369988 4.689932 1.459723 5.607925 0.000000 9.134679 4.854721 1.484704 4.485240 5.628707 3.938616 5.976661 2.526092 3.840136 6.925080 1.527446 7.031004 2.562601 0.000000 1.407254 4.230063 8.556370 3.403892 2.489763 4.342255 2.914958 5.797117 4.477235 1.371249 6.341039 2.467029 5.768418 7.868222 0.000000 8.201774 3.035753 2.426295 3.975776 4.896809 2.554138 4.482559 1.453005 4.373437 6.305257 2.464109 5.232832 3.815180 2.894967 6.857495 0.000000 2.385486 3.696901 8.339554 3.612210 2.884016 4.015213 2.518476 5.534935 4.986320 2.484805 6.370960 1.363207 6.126966 7.870858 1.473344 6.343212 0.000000 9.484224 4.255983 1.386924 5.086117 6.021816 3.813547 5.705374 2.444401 5.168260 7.467046 2.831707 6.569630 4.287911 2.489869 8.130294 1.382480 7.689340 0.000000 11.327560 6.364512 1.462168 6.712474 7.693539 5.806652 7.702455 4.295015 6.255546 9.109600 3.827656 8.758313 5.004983 2.492803 9.994596 3.768821 9.796422 2.490289 0.000000 1.462377 6.540900 10.457595 5.194801 4.394754 6.470362 5.227705 7.809199 5.780536 2.882227 8.062750 4.892722 7.146470 9.546079 2.439965 9.022598 3.736054 10.226775 11.849983 0.000000 4.147631 3.199464 6.039626 1.107757 2.186798 2.206777 2.982442 3.356302 2.147352 2.607246 3.725375 3.208291 3.243680 5.192042 3.073740 4.595010 3.280471 5.768263 7.458586 4.737517 0.000000 4.598986 2.808675 6.118825 2.195933 1.106791 3.020095 2.174530 3.884555 2.587901 2.158868 4.041326 3.459180 3.462893 5.435238 3.346490 5.064911 3.873193 6.014632 7.432172 4.930057 3.035033 0.000000 5.660526 2.109199 4.857272 2.190680 3.173849 1.108824 2.857049 2.145285 3.353880 4.204363 3.262473 3.039466 3.732025 4.541286 4.427939 2.799638 3.852567 4.141569 6.299744 6.597550 2.278538 3.908883 0.000000 4.683403 2.117483 6.792409 3.423689 2.221855 3.333487 1.110328 4.448923 4.515266 3.075847 5.237311 2.144664 5.244820 6.585023 3.399238 5.099367 3.067338 6.215738 8.136042 5.555240 4.025779 2.409457 3.879064 0.000000 6.318789 1.033133 4.539748 2.979903 2.815950 2.097289 2.091250 2.519627 3.764118 4.279287 3.389589 3.363062 3.905531 4.534706 4.914506 2.974230 4.542225 3.957188 5.865479 7.114565 3.890216 2.776540 2.928419 2.298480 0.000000 5.348530 4.504372 5.934320 2.237461 2.901227 3.610804 4.328357 4.018815 1.098284 3.271671 3.476887 5.182524 2.145468 4.705357 4.431931 5.471047 5.237046 6.231755 7.146632 5.270033 2.579213 2.836286 4.276717 5.022366 4.648064 0.000000 2.798981 4.680740 8.143931 3.153872 2.254557 4.556104 3.568456 5.692425 3.488927 1.094827 5.765595 3.993469 4.795476 7.212462 2.162859 6.998433 3.492374 8.067008 9.484585 2.606946 3.171776 2.492655 5.043814 3.938620 5.027584 3.024269 0.000000 4.532082 2.714457 7.419510 3.967468 3.520410 3.475321 2.239254 4.814707 5.457717 3.994446 5.982548 1.096610 6.238428 7.329240 3.476866 5.157498 2.151697 6.496571 8.830573 5.858701 3.955965 4.367803 3.168949 2.697372 3.597019 6.081753 5.088917 0.000000 7.672890 5.052095 4.131931 3.517576 4.523388 4.033426 5.543736 3.451930 2.137032 5.433712 2.200934 6.643014 1.099096 2.724339 6.592468 4.664069 7.090597 4.888640 5.074745 7.715553 4.158909 4.191325 4.811901 6.170265 4.857145 2.465621 5.348073 7.313493 0.000000 9.524803 5.594902 2.140171 4.931207 6.257634 4.472004 6.683668 3.135940 4.224682 7.443649 2.192335 7.596052 2.986421 1.122472 8.329029 3.467079 8.342260 3.060088 2.821354 9.908544 5.445289 6.181742 4.878166 7.402004 5.426130 5.008991 7.698785 7.883133 3.003317 0.000000 9.552970 5.463624 2.113417 4.984092 5.974474 4.666944 6.469272 3.365753 4.089281 7.233353 2.177455 7.656392 2.735746 1.111113 8.304711 3.836707 8.457354 3.333797 2.657036 9.829385 5.772749 5.589301 5.408695 6.969583 5.000970 4.790253 7.383954 8.046758 2.511546 1.782951 0.000000 8.119863 2.913483 3.408838 4.326032 5.085038 2.758547 4.359544 2.215956 5.030789 6.440236 3.448846 4.874896 4.695217 3.983974 6.794885 1.091538 6.060529 2.149725 4.639462 9.087008 4.829069 5.394651 2.710513 4.944478 3.036572 6.119297 7.259157 4.584482 5.624743 4.497327 4.923977 0.000000 2.521980 4.596302 9.199740 4.559807 3.967262 4.877232 3.529635 6.388760 5.940917 3.436293 7.286800 2.155666 7.083021 8.767093 2.200038 7.098548 1.095593 8.470418 10.658514 3.980682 4.064881 4.966046 4.519859 4.018856 5.492511 6.165790 4.350899 2.521205 8.051951 9.173186 9.412958 6.709834 0.000000 10.347528 4.965354 2.106271 6.079317 6.936192 4.710093 6.450833 3.455557 6.246450 8.394223 3.925463 7.241160 5.379801 3.448792 8.987321 2.170991 8.428446 1.095167 2.646730 11.161211 6.737006 6.937384 4.930308 6.881489 4.645704 7.315743 9.045749 7.029192 5.953823 3.924195 4.200617 2.511370 9.156288 0.000000 11.798578 7.068990 2.139357 7.155040 8.290659 6.319790 8.391519 4.803215 6.614883 9.643978 4.237830 9.365776 5.330465 2.785829 10.509828 4.338336 10.334637 3.129719 1.112891 12.290134 7.789190 8.098869 6.702914 8.924455 6.678979 7.461092 9.985451 9.445161 5.298462 2.655804 2.993332 5.208189 11.158898 3.280029 0.000000 11.886595 6.654810 2.114313 7.352087 8.248816 6.274893 8.062569 4.807864 7.064836 9.710994 4.606683 9.072565 5.887028 3.436144 10.525037 3.979123 10.198435 2.601213 1.102774 12.503033 8.105840 8.011756 6.703237 8.427050 6.131235 8.009994 10.168711 9.024652 6.061741 3.802024 3.682679 4.655332 11.026188 2.289700 1.796847 0.000000 11.594137 6.745066 2.121409 7.004842 7.870373 6.262847 7.992135 4.793278 6.384116 9.271774 4.118114 9.175228 5.088430 2.777067 10.264388 4.482815 10.189380 3.304365 1.107577 12.013499 7.834864 7.459335 6.900737 8.334983 6.125306 7.180763 9.549036 9.338340 4.981818 3.243385 2.475999 5.404316 11.113573 3.538195 1.793362 1.790366 0.000000 2.128732 6.527307 10.020235 4.807575 4.295301 6.213076 5.364149 7.450146 5.187229 2.863142 7.562331 5.165707 6.541375 9.000033 2.751995 8.740435 4.103107 9.893017 11.383789 1.108248 4.277444 4.815864 6.352366 5.844582 7.092505 4.563448 2.385260 6.165538 7.026858 9.273866 9.260948 8.908964 4.447570 10.875311 11.746863 12.105320 11.539885 0.000000 2.128215 6.571755 10.495908 5.371105 4.333332 6.656696 5.202701 7.943184 5.853274 2.864969 8.135027 5.106304 7.181496 9.600294 2.752708 9.169718 4.111434 10.321167 11.856656 1.108060 5.133213 4.643323 6.946875 5.336615 7.007256 5.303012 2.400100 6.116276 7.697485 10.060495 9.783015 9.276201 4.518189 11.255184 12.366741 12.504443 11.930203 1.806598 0.000000 2.051994 7.525534 11.502719 6.219308 5.459707 7.459536 6.195857 8.824841 6.821167 3.954856 9.105021 5.696151 8.189488 10.587264 3.326470 10.012970 4.436343 11.242417 12.902523 1.099999 5.675087 6.021198 7.498853 6.500264 8.140317 6.286615 3.700742 6.581625 8.744332 10.909643 10.889821 10.031071 4.437607 12.164831 13.319779 13.552653 13.087110 1.808794 1.808390 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,13,17,9,12,16,18,10,14,11,15,8,4,5,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:40ONNCCCCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s8;s7;s9s11;s3s11;s1s10;s8;s12s15;s3s16;s3;s1;s4;s5;s6;s7;s2;s9;s10;s12;s13;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0360525 0.1600194 0.1438096 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= 12880 NPrTT= 65460 LenC2= 11226 LenP2D= 36284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.013482145340 -843.118011860645 -0.104529715305 -843.203448051670 -0.085436191025 -842.624898326899 0.578549724770 -843.239885604055 -0.614987277155 -843.302264556226 -0.062378952172 -843.304182048737 -0.001917492510 -843.304493941623 -0.000311892886 -843.304555598523 -0.000061656900 -843.304563153537 -0.000007555014 -843.304708985272 -0.000145831734 -843.304708937527 0.000000047744 -843.304709228243 -0.000000290715 -843.304709633690 -0.000000405447 -843.304709688669 -0.000000054979 -843.304709691307 -0.000000002638 -843.304709691430 -0.000000000123 -843.304709691447 -0.000000000017 -843.304709691434 0.000000000013 -843.304709691 19 8.390111398340e+02 -4.968077600828e+03 1.782866485504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208128. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.02D+02 2.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 3.00D+02 2.94D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.17D+00 1.06D-01. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.64D-04 2.19D-03. 74 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 4.55D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 4.34D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.54D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.204 -16.887 194.096 11.574 8.126 120.936 558.230 -72.759 422.498 41.519 30.878 219.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3616.100S 2017-07-31T01:48:13.000+02:00 -18.78521 -14.02361 -13.97083 -9.95137 -9.94362 -9.93312 -9.93238 -9.92861 -9.92379 -9.91706 -9.90165 -9.89868 -9.89643 -9.89598 -9.89480 -9.89306 -9.88941 -9.88729 -9.88662 -9.87287 -0.95931 -0.86934 -0.83221 -0.75053 -0.74115 -0.70704 -0.68960 -0.66827 -0.66317 -0.64548 -0.62974 -0.61467 -0.57571 -0.55159 -0.54073 -0.52673 -0.51919 -0.47000 -0.46609 -0.46156 -0.44399 -0.43535 -0.42719 -0.41923 -0.41543 -0.40490 -0.39778 -0.39328 -0.38362 -0.37475 -0.36961 -0.36635 -0.35834 -0.35513 -0.35155 -0.33962 -0.33124 -0.31604 -0.31292 -0.30588 -0.30235 -0.29738 -0.28235 -0.27784 -0.27053 -0.26169 -0.25631 -0.22608 -0.19689 -0.17809 -0.16165 -0.13234 -0.05774 -0.05046 0.01786 0.04694 0.05263 0.06447 0.07344 0.08747 0.09189 0.09326 0.10269 0.10825 0.11333 0.12197 0.12510 0.13224 0.13776 0.14085 0.14626 0.15579 0.15872 0.16217 0.16317 0.16436 0.16990 0.17212 0.17927 0.18340 0.18532 0.19258 0.19872 0.20514 0.21041 0.21351 0.21967 0.22833 0.22923 0.23585 0.24105 0.25060 0.25668 0.26441 0.27163 0.27843 0.28863 0.29490 0.30154 0.30832 0.31007 0.31834 0.32397 0.32605 0.33115 0.33705 0.34191 0.34684 0.35530 0.35759 0.36869 0.37170 0.37567 0.38466 0.38909 0.39248 0.39413 0.40175 0.41094 0.41765 0.42617 0.43316 0.44554 0.44762 0.45158 0.45679 0.46463 0.46958 0.47642 0.48526 0.49444 0.50793 0.52170 0.52812 0.54675 0.55242 0.56380 0.56688 0.58262 0.59388 0.60220 0.61631 0.62420 0.63694 0.65745 0.67138 0.68042 0.68276 0.71073 0.71466 0.73078 0.74552 0.77392 0.78030 0.79191 0.80640 0.81258 0.83747 0.85282 0.85891 0.88261 0.90146 0.93672 0.94186 0.95247 0.96548 0.98421 0.98653 1.00150 1.00795 1.02243 1.03537 1.04230 1.05446 1.05655 1.06730 1.07095 1.08064 1.09056 1.10906 1.11791 1.12661 1.13978 1.15109 1.17958 1.19048 1.20732 1.24605 1.25672 1.27588 1.31098 1.31428 1.37703 1.40039 1.42420 1.48761 1.52341 1.62028 1.64313 1.80408 22.33671 22.39950 22.51748 22.51909 22.54065 22.55372 22.58089 22.60514 22.63721 22.64961 22.68381 22.70651 22.72301 22.73000 22.75160 22.76545 22.81380 31.49773 31.55442 41.56947 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275607 -0.283684 -0.099509 -0.189847 -0.230067 -0.280752 -0.295090 0.254423 -0.286103 -0.396157 0.206786 -0.172860 -0.379711 -0.493813 0.307348 -0.393822 -0.331685 -0.189071 -0.601860 -0.536272 0.251517 0.239457 0.233159 0.254161 0.262015 0.225210 0.243251 0.243823 0.214260 0.211942 0.210956 0.255726 0.242557 0.228383 0.220121 0.221057 0.229690 0.218449 0.220561 0.241060 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 N N C C C C C C C C C C C C C C C C C -0.275607 -0.021668 -0.099509 0.061670 0.009390 -0.047594 -0.040929 0.254423 -0.060893 -0.152907 0.206786 0.070962 -0.165451 -0.070915 0.307348 -0.138095 -0.089128 0.039312 0.069008 0.143798 0.00000 9.04759761e-01 9.45870050e-01 4.79698552e-01 3.18204229e+02 -1.68870208e+01 1.94096236e+02 1.15740510e+01 8.12565431e+00 1.20935641e+02 -0.0002 0.0001 0.0004 1.6385 7.0074 10.9805 18.2814 43.9826 62.0377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2175 43.9126 61.9841 65.6689 100.4643 124.6059 133.7895 152.9969 193.8741 199.9407 223.1787 235.6586 247.3383 290.9295 310.2521 316.6677 381.8064 396.7976 424.1818 424.5130 440.6462 478.5978 500.6975 523.5138 545.7571 552.5168 597.7880 628.8402 671.6038 688.5504 702.9944 715.6690 726.4895 735.4283 739.9911 758.3322 781.0594 790.3754 833.0706 845.0538 884.8625 896.9408 910.9788 933.2909 947.1791 949.1224 976.4897 979.5977 991.3698 1003.8177 1014.7983 1039.4469 1055.7477 1079.7877 1114.1992 1118.2078 1126.7115 1133.3893 1145.4726 1153.5958 1166.6828 1172.8807 1182.5547 1186.8886 1194.6188 1205.5282 1227.7144 1230.6360 1243.7487 1253.8110 1277.8380 1284.1780 1297.3133 1302.8864 1318.2974 1325.2469 1343.1744 1382.9867 1391.2097 1409.4809 1425.9108 1430.8629 1434.9439 1455.1410 1459.6212 1459.9522 1473.6717 1486.1221 1508.7854 1562.1833 1610.9238 1620.8197 1647.9813 1651.9645 2803.8600 2921.9528 2947.7431 2953.6380 2957.1013 2964.9443 2988.3735 3006.6385 3007.2415 3037.8126 3087.7011 3088.6696 3119.0644 3122.5401 3128.3481 3141.2462 3144.7932 3158.7769 3187.2743 3394.1682 4.5524 3.6696 3.5874 2.8238 3.1109 2.9869 2.1758 3.4578 1.9263 2.5144 1.4154 2.1225 3.4956 3.2951 3.6322 4.0516 4.2267 3.0263 3.8942 3.1598 3.6613 3.8080 5.1153 4.2909 4.0511 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