Gaussian 09 GINC-KIMIK2072 CBGUSER 000274911 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,16,8,12,13,7,10,9,17,15,19,11,6,5,14,3,4,1,2/CRV:2.3,3.3,10.3,11.3,12.3,13.3,16.3,19.1/rA:40O1ONNCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s5;s4s7;s3;s6;s8;s10;s1s4s12;s11s13;s11;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22937.inp" -scrdir="/scratch/" chk=000274911.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 000274911 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 18 18 20 20 20 14 19 20 5 6 10 5 9 14 8 21 7 11 22 9 23 24 12 25 26 27 28 13 29 30 15 16 14 31 32 15 33 34 17 18 35 19 36 19 37 38 39 40 1.2124 1.377 1.4481 1.5095 1.5019 1.4921 1.4927 1.4794 1.415 1.5602 1.122 1.5421 1.5211 1.1288 1.5324 1.1108 1.1056 1.5354 1.1019 1.1058 1.1137 1.1151 1.5384 1.1141 1.1106 1.4134 1.3986 1.5189 1.1053 1.1063 1.5036 1.1104 1.111 1.3965 1.3975 1.0927 1.4071 1.0873 1.3994 1.0834 1.0937 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 19 5 5 6 5 5 9 3 3 3 4 4 8 3 3 3 7 7 11 6 6 6 9 9 23 5 5 5 12 12 25 4 4 4 7 7 27 3 3 3 13 13 29 6 6 15 8 8 8 14 14 31 10 10 10 15 15 33 1 1 4 11 11 13 11 11 18 15 15 19 16 16 19 2 2 17 2 2 2 38 38 39 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 10 10 9 14 14 4 8 21 8 21 21 7 11 22 11 22 22 9 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 13 29 30 29 30 30 15 16 16 14 31 32 31 32 32 15 33 34 33 34 34 4 12 12 13 17 17 18 35 35 19 36 36 19 37 37 17 18 18 38 39 40 39 40 40 117.869 114.5598 111.4639 109.3448 118.0455 112.403 121.5501 112.3746 109.4889 111.7697 104.2509 107.2348 111.4817 109.1327 113.4312 105.4016 113.8704 107.6086 106.8603 111.283 108.765 110.5047 109.6713 110.5742 105.8812 106.935 110.2415 111.1651 111.3341 110.3628 106.8523 110.0059 108.0852 108.9361 110.8999 111.2142 107.6034 114.2073 107.0986 109.0997 109.9459 110.1528 105.9737 120.2394 120.6151 119.0799 106.305 112.4438 112.0848 110.2448 109.6575 106.1356 113.4731 109.2302 110.187 109.7975 108.7496 105.0649 123.8418 127.5582 108.4491 121.8198 120.2053 117.9703 121.7996 119.6697 118.5307 119.1762 121.748 119.0756 118.0773 120.074 121.8487 112.6693 125.6758 121.6547 110.3386 110.3352 101.7676 111.981 110.9823 110.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 20 20 19 19 19 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 9 9 9 14 14 14 5 5 5 14 14 14 5 5 9 9 3 3 3 4 4 4 21 21 21 3 3 3 11 11 11 22 22 22 3 3 7 7 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 6 6 16 16 6 6 15 15 8 8 31 31 32 32 10 10 33 33 34 34 11 11 13 13 11 11 35 35 15 15 36 36 16 16 37 37 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 38 39 40 4 8 21 4 8 21 7 11 22 7 11 22 13 29 30 13 29 30 3 8 21 3 8 21 7 27 28 7 27 28 1 12 1 12 12 25 26 12 25 26 12 25 26 9 23 24 9 23 24 9 23 24 15 16 15 16 15 16 4 27 28 4 27 28 4 27 28 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 13 17 13 17 18 35 18 35 1 4 1 4 1 4 11 17 11 17 11 17 19 36 19 36 19 37 19 37 2 18 2 18 2 17 2 17 -179.8807 0.2744 61.9931 -62.2771 179.8527 46.0207 161.366 -74.6041 170.8423 -73.8123 50.2176 -54.1105 73.9996 -169.432 179.9576 -51.9323 64.6362 -67.9532 170.0676 55.7865 59.736 -62.2432 -176.5244 -43.5475 -162.0237 79.657 105.8666 -12.6097 -130.9289 48.2874 -72.9291 170.4307 -98.2065 140.5769 23.9368 -170.6837 13.4863 -22.4851 161.6849 -113.7355 125.0924 6.7911 6.6956 -114.4765 127.2222 122.066 0.8939 -117.4074 58.4804 -62.4427 -178.267 -69.3834 169.6935 53.8693 172.3738 51.4507 -64.3735 24.818 -158.1546 150.4381 -32.5345 -90.8907 86.1367 -54.94 64.5758 -175.7226 65.4501 -175.034 -55.3325 -178.153 -58.6371 61.0644 0.6829 -120.0413 120.4803 121.1599 0.4356 -119.0428 -120.3543 118.9214 -0.557 -37.7806 -160.6382 84.4298 82.6227 -40.2349 -155.1669 -160.9519 76.1904 -38.7416 -2.7494 178.049 -179.8222 0.9762 -177.9482 2.0169 -0.8867 179.0784 175.9887 -8.3808 -61.8808 113.7498 54.6251 -129.7444 8.7291 -172.0521 131.2736 -49.5077 -114.2756 64.9432 -0.4648 179.672 -179.6967 0.4401 0.2731 -179.7888 -179.6924 0.2457 179.9859 -0.162 -0.1472 179.7049 -179.907 0.2611 0.156 -179.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11567 LenP2D= 37650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.03D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00332 0.00401 0.00602 0.00895 0.01037 0.01071 0.01171 0.01276 0.01569 0.01828 0.01984 0.02046 0.02059 0.02081 0.02105 0.02115 0.02115 0.02458 0.02829 0.03077 0.03405 0.03675 0.03838 0.04189 0.04614 0.04721 0.04932 0.04960 0.05283 0.05401 0.05444 0.05646 0.05966 0.05985 0.06443 0.07015 0.07229 0.07611 0.07932 0.08104 0.08240 0.08469 0.08824 0.08916 0.09437 0.09575 0.09961 0.10593 0.10655 0.11140 0.12084 0.14430 0.15073 0.15934 0.16002 0.16011 0.16022 0.16049 0.16471 0.18105 0.19378 0.21163 0.22245 0.22696 0.23396 0.23895 0.24718 0.24878 0.25446 0.25962 0.26460 0.27132 0.27804 0.28114 0.28219 0.28315 0.29187 0.29962 0.30746 0.31052 0.31120 0.31499 0.31704 0.32148 0.32169 0.32195 0.32483 0.32520 0.32538 0.32555 0.32863 0.33005 0.33060 0.33211 0.33338 0.33671 0.33913 0.34293 0.34393 0.34452 0.35033 0.35201 0.35779 0.38928 0.39242 0.39655 0.41604 0.44264 0.45461 0.45896 0.47789 0.50795 0.88130 RFO step: Lambda=-3.52549441D-08. 1 2 0.00046549 0.00000013 0.00000062 0.00000061 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 A80 A81 A82 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 D123 D124 D125 D126 2.38860 2.65466 2.76754 2.82155 2.83765 2.81095 2.77692 2.76714 2.62228 2.94377 2.11488 2.92822 2.92476 2.09949 2.91318 2.08751 2.08628 2.93129 2.08321 2.08605 2.09713 2.08553 2.93319 2.09106 2.08765 2.70327 2.67276 2.90552 2.09024 2.08230 2.88967 2.09187 2.09586 2.66578 2.66936 2.06994 2.67157 2.07093 2.67521 2.06742 2.09310 2.09317 2.07840 2.04831 1.98119 1.96617 1.91061 2.09177 2.00808 2.18293 1.92356 1.95820 1.93959 1.80435 1.89141 1.94119 1.89990 1.96587 1.83118 2.01956 1.86422 1.87047 1.94819 1.87573 1.93554 1.89933 1.92465 1.87803 1.83503 1.95891 1.87613 1.96835 1.92356 1.89931 1.89432 1.92084 1.87579 1.92809 1.95593 1.88822 1.97779 1.86184 1.90974 1.91504 1.92598 1.86937 2.09094 2.12817 2.06163 1.83091 1.96410 1.98384 1.88922 1.92098 1.87304 1.96479 1.91209 1.91798 1.91857 1.89910 1.84763 2.18758 2.22404 1.87119 2.12010 2.08979 2.07307 2.13638 2.08859 2.05821 2.11559 2.10424 2.06335 2.07357 2.08922 2.12040 2.01524 2.17859 2.08935 1.94355 1.94361 1.83536 1.91151 1.91424 1.91420 3.13856 0.00040 1.06625 -1.07285 3.13830 0.89563 2.89610 -1.20145 3.07960 -1.20311 0.98253 -0.99125 1.27291 -2.98154 3.07848 -0.94054 1.08819 -1.11500 3.05898 1.04236 1.10693 -1.00228 -3.01889 -0.86302 -2.95902 1.26287 2.30772 0.21172 -1.84957 0.87151 -1.24042 2.99029 -2.30235 1.86891 -0.18357 3.12575 0.01165 0.01505 -3.09905 -2.41134 1.72594 -0.36192 -0.33919 -2.48509 1.71023 1.68709 -0.45882 -2.54668 0.99451 -1.08681 -3.13510 -1.23975 2.96212 0.91383 2.96310 0.88178 -1.16650 0.45009 -2.76805 2.65126 -0.56689 -1.55502 1.51002 -0.90652 1.20092 -2.97532 1.16075 -3.01499 -0.90805 -3.06626 -0.95882 1.14812 0.35137 -1.69874 2.45068 2.49120 0.44109 -1.69268 -1.66555 2.56752 0.43376 -0.72330 -2.86375 1.39642 1.35558 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2.70325 2.67275 2.90544 2.09019 2.08232 2.88967 2.09187 2.09584 2.66579 2.66936 2.06995 2.67159 2.07091 2.67519 2.06740 2.09308 2.09315 2.07840 2.04842 1.98118 1.96617 1.91070 2.09175 2.00811 2.18293 1.92365 1.95811 1.93963 1.80436 1.89142 1.94113 1.89987 1.96583 1.83114 2.01957 1.86430 1.87048 1.94829 1.87570 1.93552 1.89929 1.92469 1.87797 1.83500 1.95880 1.87624 1.96841 1.92360 1.89924 1.89447 1.92081 1.87568 1.92807 1.95600 1.88815 1.97788 1.86180 1.90981 1.91499 1.92597 1.86929 2.09093 2.12818 2.06165 1.83091 1.96434 1.98365 1.88935 1.92091 1.87295 1.96490 1.91207 1.91793 1.91856 1.89907 1.84762 2.18765 2.22396 1.87120 2.12014 2.08979 2.07303 2.13638 2.08858 2.05822 2.11558 2.10424 2.06336 2.07357 2.08921 2.12041 2.01521 2.17861 2.08936 1.94355 1.94359 1.83538 1.91153 1.91422 1.91418 3.13892 0.00060 1.06617 -1.07295 3.13821 0.89573 2.89621 -1.20145 3.07982 -1.20288 0.98264 -0.99128 1.27286 -2.98162 3.07838 -0.94067 1.08804 -1.11543 3.05860 1.04205 1.10657 -1.00260 -3.01914 -0.86287 -2.95882 1.26314 2.30753 0.21158 -1.84965 0.87112 -1.24086 2.99001 -2.30236 1.86885 -0.18347 3.12557 0.01180 0.01451 -3.09926 -2.41134 1.72594 -0.36184 -0.33911 -2.48501 1.71039 1.68716 -0.45875 -2.54653 0.99429 -1.08702 -3.13521 -1.23991 2.96197 0.91378 2.96286 0.88155 -1.16664 0.45029 -2.76756 2.65140 -0.56644 -1.55476 1.51058 -0.90620 1.20129 -2.97501 1.16108 -3.01462 -0.90773 -3.06602 -0.95853 1.14836 0.35137 -1.69902 2.45048 2.49109 0.44070 -1.69298 -1.66567 2.56712 0.43344 -0.72264 -2.86313 1.39709 1.35621 -0.78428 -2.80725 -2.87123 1.27146 -0.75151 -0.08592 3.07888 3.12904 0.01066 -3.07771 0.06139 -0.01115 3.12796 2.93780 -0.23237 -1.24451 1.86850 0.79753 -2.37265 0.20995 -2.95463 2.34679 -0.81779 -1.92047 1.19813 -0.00479 3.13971 -3.12380 0.02070 0.00539 -3.13724 -3.13375 0.00680 -3.13963 -0.00113 -0.00088 3.13762 3.13911 0.00092 -0.00142 -3.13961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002298 0.000466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.734902e-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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 18 18 20 20 20 14 19 20 5 6 10 5 9 14 8 21 7 11 22 9 23 24 12 25 26 27 28 13 29 30 15 16 14 31 32 15 33 34 17 18 35 19 36 19 37 38 39 40 1.264 1.4048 1.4645 1.4931 1.5016 1.4875 1.4695 1.4643 1.3877 1.5578 1.1191 1.5495 1.5477 1.111 1.5416 1.1047 1.104 1.5512 1.1024 1.1039 1.1098 1.1036 1.5522 1.1065 1.1047 1.4305 1.4144 1.5375 1.1061 1.1019 1.5292 1.107 1.1091 1.4107 1.4126 1.0954 1.4137 1.0959 1.4157 1.094 1.1076 1.1077 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 19 5 5 6 5 5 9 3 3 3 4 4 8 3 3 3 7 7 11 6 6 6 9 9 23 5 5 5 12 12 25 4 4 4 7 7 27 3 3 3 13 13 29 6 6 15 8 8 8 14 14 31 10 10 10 15 15 33 1 1 4 11 11 13 11 11 18 15 15 19 16 16 19 2 2 17 2 2 2 38 38 39 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 10 10 9 14 14 4 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 20 20 19 19 19 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 9 9 9 14 14 14 5 5 5 14 14 14 5 5 9 9 3 3 3 4 4 4 21 21 21 3 3 3 11 11 11 22 22 22 3 3 7 7 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 6 6 16 16 6 6 15 15 8 8 31 31 32 32 10 10 33 33 34 34 11 11 13 13 11 11 35 35 15 15 36 36 16 16 37 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 38 39 40 4 8 21 4 8 21 7 11 22 7 11 22 13 29 30 13 29 30 3 8 21 3 8 21 7 27 28 7 27 28 1 12 1 12 12 25 26 12 25 26 12 25 26 9 23 24 9 23 24 9 23 24 15 16 15 16 15 16 4 27 28 4 27 28 4 27 28 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 13 17 13 17 18 35 18 35 1 4 1 4 1 4 11 17 11 17 11 17 19 36 19 36 19 37 19 37 2 18 2 18 2 17 2 179.8262 0.0231 61.0918 -61.4696 179.8115 51.3156 165.9341 -68.8381 176.4483 -68.9331 56.2946 -56.7947 72.9324 -170.8295 176.3837 -53.8892 62.3489 -63.8849 175.2666 59.7231 63.4222 -57.4263 -172.9698 -49.4473 -169.5394 72.3574 132.2228 12.1307 -105.9725 49.9336 -71.0706 171.331 -131.9151 107.0807 -10.5177 179.0923 0.6674 0.8623 -177.5627 -138.1598 98.8888 -20.7368 -19.434 -142.3853 97.9891 96.6629 -26.2885 -145.9141 56.981 -62.2698 -179.6278 -71.0325 169.7167 52.3587 169.7732 50.5224 -66.8356 25.7882 -158.5978 151.9058 -32.4803 -89.0963 86.5177 -51.9398 68.8079 -170.4734 66.5063 -172.746 -52.0273 -175.6839 -54.9362 65.7825 20.1318 -97.3309 140.4134 142.7351 25.2724 -96.9833 -95.4291 147.1082 24.8525 -41.4422 -164.0805 80.009 77.6688 -44.9696 -160.88 -164.5389 72.8228 -43.0877 -4.9302 176.39 179.2899 0.6101 -176.3235 3.5257 -0.6388 179.2104 168.3093 -13.3087 -71.3394 107.0426 45.6653 -135.9526 12.0614 -169.2465 134.4907 -46.8172 -110.0035 68.6887 -0.2721 179.9001 -178.9875 1.1847 0.3079 -179.7564 -179.5438 0.392 -179.8822 -0.0683 -0.0504 179.7635 179.8511 0.0557 -0.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:20,18,16,8,12,13,7,10,9,17,15,19,11,6,5,14,3,4,1,2/CRV:2.3,3.3,10.3,11.3,12.3,13.3,16.3,19.1/rA:40O1ONNCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s5;s4s7;s3;s6;s8;s10;s1s4s12;s11s13;s11;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.371398 0.000000 4.409719 6.413408 0.000000 2.320131 7.181596 2.494439 0.000000 3.568188 6.673758 1.509544 1.492669 0.000000 4.797018 5.684333 1.501877 2.907466 2.533576 0.000000 3.834912 6.505416 2.480264 2.467421 2.933280 1.542052 0.000000 3.626623 8.033853 2.506882 2.410162 1.560204 3.857749 4.199864 0.000000 2.908863 6.640355 2.940188 1.479396 2.548174 2.538061 1.532431 3.790041 0.000000 5.784363 6.123935 1.492116 3.808158 2.480629 2.442684 3.803234 3.096589 4.314138 0.000000 5.805354 4.164414 2.527141 3.671357 3.201942 1.521149 2.567154 4.674760 3.152794 2.876154 0.000000 2.454031 9.108970 3.488668 2.381098 2.487444 4.588881 4.413972 1.535430 3.773863 4.433883 5.585051 0.000000 6.612284 4.799351 2.544746 4.384923 3.101590 2.973120 4.392439 3.977413 4.717008 1.538443 2.549422 5.382904 0.000000 1.212434 8.592774 3.384172 1.414988 2.416646 4.017340 3.398973 2.444217 2.526152 4.676323 5.003198 1.518922 5.501575 0.000000 6.607808 3.613504 2.888825 4.323641 3.437346 2.545014 3.825876 4.724280 4.189927 2.543710 1.413393 5.916709 1.503614 5.642384 0.000000 6.354528 3.702921 3.799951 4.408036 4.313558 2.537143 2.956422 5.853826 3.470008 4.271810 1.398647 6.584242 3.818192 5.752257 2.423941 0.000000 7.736231 2.317293 4.271358 5.439922 4.643838 3.828867 4.961714 5.915366 5.196730 3.826315 2.435983 7.116956 2.486125 6.806986 1.396520 2.795883 0.000000 7.525295 2.470306 4.948550 5.516372 5.340427 3.833926 4.328995 6.867580 4.639023 5.160082 2.443216 7.693183 4.325622 6.906356 2.822485 1.397530 2.450561 0.000000 8.128656 1.377045 5.113332 5.938542 5.453925 4.314200 5.146111 6.871486 5.366726 4.957484 2.793592 7.906024 3.782499 7.350715 2.417890 2.398438 1.407121 1.399435 0.000000 10.094781 1.448061 7.495634 8.034690 7.735530 6.583347 7.176875 9.170053 7.290394 7.372370 5.088078 10.122956 6.137124 9.443005 4.833276 4.267980 3.659151 2.873673 2.420202 0.000000 4.309237 5.915153 2.189532 2.116482 1.122039 2.949254 3.511737 2.230553 2.950368 2.696570 3.059573 3.274818 2.720149 3.207344 2.971790 4.107498 3.962259 4.890479 4.806213 7.015530 0.000000 5.547865 6.085538 2.104867 3.888797 3.450767 1.128848 2.169197 4.565818 3.492093 2.669310 2.141091 5.301969 3.366514 4.827762 3.042136 2.999776 4.273524 4.251955 4.744616 6.960280 3.949260 0.000000 3.553312 7.549853 2.731023 2.763727 3.279503 2.171104 1.110753 4.216949 2.174417 4.102480 3.499239 4.205468 5.005755 3.254077 4.677176 3.986458 5.906392 5.377674 6.179756 8.241085 4.111260 2.423805 0.000000 4.606048 6.351339 3.447753 3.430858 3.968958 2.189660 1.105583 5.294033 2.182070 4.622439 2.790172 5.476376 5.030240 4.353778 4.188698 2.657057 5.135062 3.981130 5.033909 6.825716 4.404188 2.534329 1.768663 0.000000 4.356334 8.073678 3.280816 3.119640 2.199537 4.623343 5.080599 1.101883 4.517740 3.526750 5.176769 2.191509 4.094425 3.210872 4.966180 6.357015 5.997159 7.209848 7.031777 9.262870 2.352404 5.385441 5.228592 6.144142 0.000000 4.315257 8.403776 2.498190 3.221190 2.214276 3.970527 4.513108 1.105844 4.452799 2.784869 4.922124 2.182219 3.953282 3.199135 4.909995 6.204586 6.170940 7.260623 7.223652 9.598903 2.960325 4.428298 4.370885 5.604269 1.773003 0.000000 3.758241 5.784532 3.388118 2.109923 2.902206 2.839153 2.192312 4.295450 1.113668 4.543401 2.873346 4.480779 4.572664 3.335977 3.809592 2.942031 4.577304 3.888342 4.593191 6.370682 2.872724 3.877073 3.106647 2.531223 4.819223 5.045318 0.000000 2.508115 7.500360 3.932351 2.121942 3.472091 3.514603 2.197355 4.484502 1.115067 5.361828 4.174018 4.095161 5.830134 2.628010 5.276268 4.276604 6.226791 5.404725 6.264965 8.011542 3.927506 4.340780 2.504589 2.552222 5.231204 5.178304 1.798540 0.000000 6.428901 6.438217 2.108368 4.597927 3.417798 2.665687 4.076475 3.975371 4.915671 1.114118 3.198880 5.197305 2.185743 5.399863 2.994236 4.506784 4.219087 5.417107 5.276811 7.647383 3.756458 2.398778 4.235755 4.763605 4.508311 3.457657 5.223070 5.917848 0.000000 5.903979 6.966787 2.131724 4.120913 2.686049 3.408069 4.606675 2.703867 4.935330 1.110576 3.925393 4.138880 2.185742 4.739640 3.472436 5.323565 4.650408 6.178058 5.876246 8.271713 2.938945 3.649241 4.764956 5.528972 2.962853 2.163492 5.235398 5.928836 1.776414 0.000000 2.833999 9.665598 4.450920 3.084926 3.258056 5.553334 5.349102 2.207928 4.493778 5.284159 6.411658 1.105265 6.080844 2.165774 6.643079 7.369259 7.744952 8.388904 8.536282 10.674426 3.791109 6.335428 5.212083 6.380816 2.358283 2.937444 5.068075 4.711688 6.128160 4.888500 0.000000 2.786995 9.926115 3.899467 3.185186 3.258637 5.013037 4.808834 2.204235 4.425395 4.806731 6.194902 1.106272 5.970289 2.159047 6.585457 7.226147 7.863445 8.418848 8.679105 10.951214 4.183379 5.535384 4.350828 5.858144 2.942591 2.336207 5.277234 4.654465 5.389129 4.435999 1.767785 0.000000 7.669310 4.887187 3.460352 5.474369 4.154724 3.825785 5.323361 4.866479 5.782234 2.173754 3.328609 6.325295 1.110435 6.547601 2.150568 4.484576 2.713673 4.805587 4.064337 6.276355 3.794019 3.964367 5.887573 5.883063 4.912557 4.674705 5.630181 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11.023067 4.083458 6.207482 5.098730 6.370447 2.856368 2.415437 5.230365 4.695245 6.000452 4.792433 1.778558 0.000000 7.725776 4.980354 3.464420 5.450096 4.114016 3.869346 5.377008 4.758832 5.853460 2.187422 3.375069 6.217233 1.106970 6.522095 2.171972 4.537021 2.745123 4.856911 4.114967 6.377465 3.770136 4.002423 5.893127 5.955238 4.470723 4.883362 5.783422 6.945011 2.430610 2.616182 6.570859 6.988575 0.000000 6.436193 5.128399 2.966722 4.294996 2.941287 3.661828 4.914405 3.528246 4.924171 2.193349 3.225370 4.842129 1.109082 5.227393 2.159176 4.421390 2.875969 4.831372 4.192675 6.490234 2.317876 4.246452 5.515037 5.641070 3.124437 3.998937 4.773771 5.988853 3.086932 2.436393 5.014557 5.725151 1.768206 0.000000 6.316685 4.646134 4.203357 4.502127 4.667107 2.799521 2.728468 6.215459 3.366087 4.933613 2.175751 6.789311 4.752497 5.806613 3.438042 1.095367 3.892217 2.155106 3.417106 4.941972 4.528263 3.175218 3.696590 2.080025 6.782773 6.545060 2.940922 4.017485 5.034164 5.982721 7.264266 7.658151 5.481539 5.324672 0.000000 8.462565 2.553955 4.940851 6.232579 5.213173 4.757228 6.016133 6.227095 6.250154 4.239252 3.456361 7.395212 2.733128 7.404708 2.182471 3.892698 1.095888 3.428491 2.159834 4.015051 4.416708 5.138276 6.879049 6.270234 5.945667 6.705765 5.717168 7.320119 4.595946 4.901597 7.497639 8.373286 2.608963 2.873192 4.987764 0.000000 8.208627 2.798023 5.959000 6.359668 6.269277 4.763269 5.078351 7.793058 5.404895 6.259103 3.457863 8.454796 5.468958 7.641610 3.940356 2.173420 3.448670 1.094031 2.195218 2.594597 5.729169 5.126287 6.104283 4.540645 8.085661 8.288527 4.622706 6.097420 6.407444 7.297684 8.696014 9.448872 5.931987 5.903803 2.467745 4.342837 0.000000 9.650366 2.133809 7.611345 7.886353 7.660076 6.683971 7.128490 9.057543 7.143301 7.686246 5.209149 9.694455 6.529119 9.057293 5.141841 4.225568 4.090551 2.872930 2.773817 1.107623 6.847722 7.168336 8.207744 6.740663 9.111865 9.719913 6.183893 7.849765 7.987436 8.604082 9.692490 10.765898 6.831544 6.680562 4.734474 4.514093 2.384014 0.000000 10.420747 2.133882 7.717510 8.455366 8.104561 6.664692 7.278590 9.538507 7.665015 7.627653 5.213421 10.368960 6.534801 9.747861 5.142290 4.229256 4.090666 2.877872 2.776572 1.107659 7.427248 6.872354 8.273875 6.802799 9.628576 10.030800 6.868681 8.432601 7.680243 8.612891 10.528437 11.393952 6.635610 6.947499 4.735900 4.511494 2.390829 1.809334 0.000000 11.069584 2.048623 8.498368 9.141233 8.675770 7.675575 8.384737 9.988681 8.540528 8.269815 6.138535 10.807116 6.954324 10.348483 5.731454 5.366314 4.431713 3.962370 3.328893 1.099842 7.824853 8.024666 9.428569 8.064207 9.899308 10.598323 7.646647 9.350617 8.477850 9.134954 10.797669 11.876074 6.975170 7.129106 6.038430 4.483375 3.688282 1.804686 1.804690 0.000000 0.7090374 0.1910536 0.1747530 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= 233 233 233 233 233 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 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= 11547 LenP2D= 37485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.19D-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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.154626182880 -880.174309678854 -0.019683495974 -880.373049308935 -0.198739630081 -880.299595740070 0.073453568866 -880.474028927179 -0.174433187109 -880.483722990382 -0.009694063203 -880.484963592051 -0.001240601669 -880.485121068620 -0.000157476569 -880.485130206398 -0.000009137778 -880.485351781066 -0.000221574668 -880.485353844543 -0.000002063476 -880.485352979148 0.000000865394 -880.485354524648 -0.000001545499 -880.485354586110 -0.000000061462 -880.485354589145 -0.000000003035 -880.485354589430 -0.000000000285 -880.485354589508 -0.000000000078 -880.485354589515 -0.000000000007 -880.485354590 18 8.766904419680e+02 -5.248637103731e+03 1.892816561972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. 1.67797203e+00 -7.36354620e-01 -6.76116122e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039921489 0.059016125 -0.014151265 0.010025844 -0.004106678 0.006538678 0.001120321 0.002760388 0.002736552 -0.002411074 -0.016892513 -0.014477497 0.000979239 0.005775087 0.000634975 -0.006391025 -0.005709182 -0.012868654 -0.004299370 -0.000112263 -0.009202855 0.002805391 -0.008348690 0.005500241 0.000218498 0.008713181 0.012104050 -0.008380093 -0.005109384 -0.007436974 -0.004567299 0.000705579 -0.000889802 -0.007903983 -0.006692891 0.000328618 -0.002833917 -0.011351611 0.006545530 0.042239611 -0.043343229 0.015427544 0.001173652 -0.004797065 0.001454864 -0.001193354 0.007138153 -0.004210863 -0.003035320 0.007420238 -0.005004467 0.002509252 0.003728020 -0.001027802 -0.000249662 -0.011916495 0.005692777 0.005354472 -0.010330297 0.007317125 -0.001790796 -0.000774692 -0.004497473 -0.003637636 0.002933325 0.008258986 0.001723749 -0.001016536 0.003398379 -0.001087980 -0.000186386 0.001354966 0.000134198 0.000020378 0.001849952 0.003864128 0.003443531 -0.000266438 -0.002371803 -0.000100468 -0.003571319 0.000915270 -0.007779062 0.002104528 -0.000398721 0.003174872 0.003112574 0.002101811 0.002324543 -0.001366778 0.000414456 0.002629570 -0.000516973 0.000909070 0.002991586 0.000223702 -0.001242593 0.001174637 0.000175723 -0.000462381 0.000279845 -0.000848106 0.000919848 0.001100279 -0.000274370 0.002273132 -0.003302077 0.002463361 0.004371346 0.005714423 -0.000621014 -0.000532270 0.009150202 0.001797709 0.003681698 0.005068842 -0.007015077 0.004975778 0.006606712 -0.000773107 0.059016125 0.010089086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.498787257462 -880.498802108649 -0.000014851186 -880.498801953289 0.000000155360 -880.498802175556 -0.000000222268 -880.498802197984 -0.000000022427 -880.498802204484 -0.000000006500 -880.498802204641 -0.000000000157 -880.498802204645 -0.000000000004 -880.498802204626 0.000000000019 -880.498802205 9 8.761575355079e+02 -5.221964387326e+03 1.879693784807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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 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 -18.794778 -18.718915 -14.020270 -13.996473 -9.984722 -9.966438 -9.966137 -9.953989 -9.939251 -9.928576 -9.927944 -9.919899 -9.910436 -9.909716 -9.908990 -9.906518 -9.905128 -9.902850 -9.902115 -9.901774 -0.970110 -0.934738 -0.881690 -0.831889 -0.779902 -0.744477 -0.714129 -0.700118 -0.680290 -0.660383 -0.649418 -0.629664 -0.600920 -0.573856 -0.563331 -0.540754 -0.535327 -0.509035 -0.483699 -0.472326 -0.451508 -0.450767 -0.434344 -0.420477 -0.417006 -0.415187 -0.407345 -0.399222 -0.394049 -0.388200 -0.382986 -0.378009 -0.367438 -0.355785 -0.355097 -0.345263 -0.340148 -0.333519 -0.329789 -0.326654 -0.320569 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85921 0.97242 0.85268 1.18343 1.09560 1.10141 0.37722 0.28618 0.40536 1.13233 0.85936 0.94529 0.90179 1.03155 1.14383 1.25356 0.22931 0.32972 0.44033 1.15947 0.83073 0.83525 0.77490 1.08379 0.89810 1.01297 0.27312 0.07139 0.15573 1.15919 0.83102 0.82224 0.69007 0.99259 0.96564 1.13034 0.09621 0.10276 0.37065 1.17440 0.81409 0.73760 0.56481 0.91182 0.79349 0.85588 0.08139 -0.00725 0.08716 1.17436 0.81396 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0.83629 0.11819 0.14796 0.21208 1.17447 0.81398 0.77530 0.32374 0.77386 0.94039 0.81548 -0.00837 -0.05703 0.12202 1.17435 0.81432 0.74827 0.68653 0.86298 0.80369 0.96835 0.16186 0.11402 0.20175 0.51642 0.24493 0.51490 0.23926 0.51110 0.24909 0.51511 0.28545 0.51536 0.26202 0.51064 0.24745 0.51272 0.25606 0.50829 0.23364 0.51562 0.25268 0.51792 0.25049 0.50890 0.25082 0.50969 0.24280 0.51089 0.25834 0.51280 0.25432 0.51840 0.25870 0.51211 0.22944 0.51567 0.24239 0.51180 0.26727 0.51179 0.26779 0.51300 0.24177 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.266011 -0.267072 -0.095446 -0.160722 -0.013377 -0.240875 -0.444802 -0.475361 -0.399446 -0.452178 0.280396 -0.532414 -0.575473 0.161528 0.325847 -0.403778 -0.534493 -0.398519 0.326163 -0.536108 0.238643 0.245840 0.239805 0.199437 0.222614 0.241908 0.231227 0.258069 0.231693 0.231592 0.240278 0.247506 0.230770 0.232884 0.222903 0.258457 0.241938 0.220932 0.220418 0.245228 0.00000 1.84552411e+00 -7.69748585e-01 -1.97288876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6909 -1.9565 -0.5015 5.1072 -129.2576 -114.3217 -117.0095 25.4698 0.6361 -5.4221 -9.0613 5.8746 3.1868 25.4698 0.6361 -5.4221 185.8297 -18.9873 2.8666 49.0817 -22.5037 5.3800 -7.9368 1.0076 -6.7968 22.3514 -6138.5229 -1404.5198 -752.0667 636.6805 119.5953 20.3116 13.1891 -31.1774 32.5306 -1361.7848 -1178.5648 -357.9104 -20.1953 33.9374 -9.0177 0 -880.4988022 3.019E-9 1.666E-5 -6.7368726,4.3675951,2.3692775,18.9361603,0.4729473,-4.0311797 C01 [X(C16H20N2O2)] 1.8455241 -0.7697486 -0.1972889 @ -0.000004463 0.000003550 0.000030776 -0.000010457 -0.000003459 -0.000010892 -0.000016351 -0.000028029 0.000019717 -0.000045531 0.000022128 0.000053597 -0.000000682 0.000018452 -0.000026229 0.000032586 0.000045245 0.000001197 0.000017215 -0.000001984 0.000014757 0.000008782 -0.000007382 -0.000028272 -0.000007355 -0.000018471 -0.000001529 -0.000027912 0.000028231 0.000005848 -0.000007296 -0.000008473 -0.000023138 0.000028382 0.000048393 0.000031891 0.000018218 -0.000002896 -0.000008331 0.000037511 -0.000023308 -0.000067205 -0.000012576 0.000004824 -0.000014835 0.000001304 -0.000003012 0.000007064 0.000003521 -0.000017098 0.000017792 0.000006655 0.000000352 0.000010047 -0.000003846 -0.000001657 -0.000011972 0.000006616 0.000001569 0.000010215 0.000005069 -0.000007230 0.000009308 0.000002657 0.000002238 -0.000000003 0.000006086 0.000011760 0.000004788 0.000011813 0.000015179 -0.000000987 0.000004151 -0.000004294 -0.000019200 -0.000004034 -0.000010208 -0.000006590 -0.000000983 0.000000130 0.000005419 -0.000008183 0.000001946 0.000016877 -0.000003416 0.000005125 -0.000001125 -0.000008439 -0.000014782 -0.000008862 -0.000018995 -0.000006795 -0.000012170 -0.000001456 0.000000196 -0.000004112 -0.000003684 0.000000333 -0.000014353 -0.000000129 -0.000007554 -0.000013476 -0.000001093 0.000003950 0.000006518 -0.000007563 -0.000000433 -0.000008536 -0.000004363 -0.000008002 0.000009137 0.000006647 -0.000018241 0.000006756 -0.000000212 -0.000010516 0.000014841 0.000001807 -0.000009777 0.000005272 252.18339999999984 AuxInfo=1/0/N:20,18,16,8,12,13,7,10,9,17,15,19,11,6,5,14,3,4,1,2/CRV:2.3,3.3,10.3,11.3,12.3,13.3,16.3,19.1/rA:40O1ONNCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s5;s4s7;s3;s6;s8;s10;s1s4s12;s11s13;s11;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000274911 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,16,8,12,13,7,10,9,17,15,19,11,6,5,14,3,4,1,2/CRV:2.3,3.3,10.3,11.3,12.3,13.3,16.3,19.1/rA:40O1ONNCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s5;s4s7;s3;s6;s8;s10;s1s4s12;s11s13;s11;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7150.inp" -scrdir="/scratch/" chk=000274911-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 000274911 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000517 0.000104 0.038193 0.011580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.688801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.6142623458 240 560 240 73 73 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,16,8,12,13,7,10,9,17,15,19,11,6,5,14,3,4,1,2/CRV:2.3,3.3,10.3,11.3,12.3,13.3,16.3,19.1/rA:40O1ONNCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s5;s4s7;s3;s6;s8;s10;s1s4s12;s11s13;s11;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.415331 0.000000 4.642689 6.513985 0.000000 2.356337 7.345118 2.429976 0.000000 3.618508 6.744206 1.493098 1.469484 0.000000 5.069910 5.799200 1.501618 2.860658 2.504638 0.000000 4.180709 6.674828 2.481928 2.440483 2.928484 1.549546 0.000000 3.676499 8.034096 2.532466 2.376047 1.557774 3.874957 4.243564 0.000000 2.964950 6.884746 2.937507 1.464308 2.538809 2.556973 1.541587 3.773959 0.000000 5.965473 6.226991 1.487493 3.766789 2.480484 2.440596 3.803031 3.096411 4.336499 0.000000 5.942464 4.254149 2.537564 3.672922 3.165316 1.547717 2.622500 4.641375 3.237026 2.893129 0.000000 2.514755 8.952927 3.690939 2.356319 2.468798 4.780548 4.666384 1.551169 3.783418 4.556410 5.589040 0.000000 6.652875 4.908732 2.539650 4.366152 3.060657 3.000504 4.434637 3.873797 4.784012 1.552177 2.582399 5.264042 0.000000 1.263995 8.585062 3.539922 1.387654 2.410818 4.190118 3.635387 2.448856 2.530802 4.777619 5.051704 1.537533 5.465152 0.000000 6.672654 3.698697 2.899998 4.345835 3.409907 2.577313 3.890787 4.656366 4.297884 2.563165 1.430511 5.816062 1.529150 5.628368 0.000000 6.507078 3.757414 3.836389 4.460006 4.302784 2.590688 3.061438 5.843349 3.607694 4.303395 1.414364 6.590307 3.859339 5.817446 2.440116 0.000000 7.754197 2.383242 4.299313 5.504967 4.640230 3.872275 5.048216 5.849356 5.344753 3.863692 2.457279 6.945941 2.530862 6.758680 1.410672 2.797013 0.000000 7.622133 2.499767 4.996141 5.609439 5.346804 3.900550 4.455975 6.845887 4.821502 5.201961 2.477326 7.618000 4.374985 6.928605 2.846533 1.412566 2.446748 0.000000 8.186534 1.404785 5.177001 6.055451 5.481566 4.399131 5.287278 6.842462 5.573245 5.017668 2.853072 7.770684 3.845804 7.342936 2.460839 2.434458 1.413735 1.415657 0.000000 10.125609 1.464521 7.583207 8.192247 7.795129 6.679310 7.328480 9.169759 7.521939 7.465508 5.159163 9.965184 6.244427 9.427611 4.910373 4.300607 3.722131 2.889587 2.451372 0.000000 4.184231 5.922553 2.164850 2.109132 1.119145 2.859380 3.441974 2.222901 2.903625 2.735307 2.933781 3.049643 2.694557 3.041453 2.893086 3.983097 3.911946 4.792316 4.756249 7.001803 0.000000 5.906345 6.177407 2.085233 3.811903 3.407255 1.110999 2.152039 4.589162 3.483274 2.633636 2.155218 5.589195 3.375076 5.061360 3.052356 3.049125 4.292911 4.308276 4.809169 7.036389 3.852607 0.000000 4.107645 7.691690 2.708599 2.729402 3.279650 2.156195 1.104662 4.295390 2.166956 4.054984 3.530224 4.646253 5.003123 3.654212 4.705876 4.078440 5.957505 5.488343 6.293037 8.372392 4.057809 2.380666 0.000000 4.929562 6.520951 3.451477 3.402630 3.949626 2.200086 1.104012 5.324965 2.185140 4.628040 2.844109 5.698778 5.082497 4.558210 4.256300 2.768675 5.222894 4.117179 5.179911 6.976034 4.303258 2.541787 1.782347 0.000000 4.562801 7.946266 3.136080 3.279548 2.222990 4.510891 5.108416 1.102388 4.633929 3.232952 5.013375 2.223841 3.715363 3.358207 4.709446 6.256643 5.758536 7.094067 6.871262 9.170097 2.425999 5.213410 5.269622 6.157239 0.000000 4.130741 8.598638 2.513524 2.922692 2.163123 3.942398 4.355741 1.103889 4.207104 2.979255 4.954772 2.192693 4.118990 2.998591 5.026084 6.226127 6.319845 7.323772 7.358236 9.755840 3.046625 4.417826 4.162189 5.456111 1.794177 0.000000 3.588463 6.089147 3.428420 2.119034 2.913130 2.885616 2.191961 4.270458 1.109751 4.637163 2.996759 4.320071 4.719416 3.170717 3.987321 3.091948 4.800425 4.103183 4.859387 6.647457 2.842801 3.898779 3.091486 2.502580 4.947886 4.885517 0.000000 2.530887 7.802441 3.890816 2.081513 3.430965 3.523329 2.207435 4.423129 1.103614 5.341684 4.272300 4.080218 5.875905 2.602130 5.389111 4.465660 6.398433 5.654076 6.522050 8.320072 3.870356 4.321411 2.484266 2.592177 5.358179 4.806579 1.792771 0.000000 6.694147 6.471664 2.093256 4.522152 3.405630 2.612956 4.021060 4.025824 4.887833 1.106545 3.156533 5.450822 2.189291 5.571363 2.960369 4.472742 4.196844 5.388620 5.268897 7.664804 3.754536 2.317991 4.140651 4.710899 4.241305 3.689458 5.256532 5.849946 0.000000 6.069537 7.086585 2.127400 4.095351 2.727789 3.400781 4.599148 2.736492 4.956951 1.104737 3.946883 4.278554 2.195981 4.839940 3.500446 5.361222 4.703404 6.229647 5.948295 8.384293 3.070598 3.595613 4.701629 5.525130 2.664971 2.459065 5.337792 5.893087 1.778778 0.000000 2.910257 9.016328 4.450515 2.990177 3.061130 5.492118 5.413148 2.223668 4.340748 5.187294 6.067000 1.106108 5.630971 2.156928 6.158723 6.998271 7.135006 7.882775 7.939220 10.018939 3.279997 6.391270 5.543908 6.390607 2.442911 3.073630 4.647173 4.624449 6.176278 4.888210 0.000000 2.798107 9.999981 4.377285 3.195556 3.373478 5.520791 5.329309 2.234391 4.557261 5.207294 6.490810 1.101906 6.096126 2.177312 6.750304 7.521154 7.936445 8.612666 8.793718 11.023067 4.083458 6.207482 5.098729 6.370447 2.856367 2.415438 5.230364 4.695246 6.000453 4.792434 1.778558 0.000000 7.725777 4.980354 3.464421 5.450097 4.114016 3.869347 5.377009 4.758832 5.853460 2.187423 3.375070 6.217233 1.106971 6.522096 2.171972 4.537022 2.745123 4.856912 4.114967 6.377466 3.770136 4.002424 5.893127 5.955239 4.470723 4.883363 5.783422 6.945011 2.430610 2.616182 6.570859 6.988575 0.000000 6.436193 5.128399 2.966722 4.294996 2.941286 3.661829 4.914406 3.528247 4.924170 2.193349 3.225371 4.842129 1.109082 5.227393 2.159176 4.421390 2.875969 4.831372 4.192675 6.490234 2.317876 4.246452 5.515037 5.641070 3.124437 3.998937 4.773771 5.988853 3.086933 2.436393 5.014557 5.725151 1.768206 0.000000 6.316685 4.646134 4.203357 4.502126 4.667107 2.799522 2.728468 6.215459 3.366087 4.933613 2.175751 6.789311 4.752498 5.806613 3.438042 1.095367 3.892217 2.155106 3.417106 4.941972 4.528263 3.175218 3.696589 2.080025 6.782773 6.545060 2.940922 4.017484 5.034164 5.982721 7.264266 7.658151 5.481540 5.324673 0.000000 8.462564 2.553955 4.940850 6.232579 5.213172 4.757228 6.016132 6.227095 6.250153 4.239251 3.456361 7.395211 2.733127 7.404708 2.182470 3.892698 1.095888 3.428491 2.159834 4.015052 4.416708 5.138275 6.879048 6.270233 5.945667 6.705765 5.717168 7.320119 4.595945 4.901597 7.497639 8.373286 2.608963 2.873191 4.987764 0.000000 8.208627 2.798023 5.959000 6.359668 6.269277 4.763270 5.078351 7.793058 5.404895 6.259103 3.457863 8.454796 5.468958 7.641610 3.940357 2.173421 3.448670 1.094032 2.195219 2.594597 5.729169 5.126287 6.104283 4.540645 8.085661 8.288528 4.622707 6.097419 6.407444 7.297684 8.696014 9.448872 5.931988 5.903804 2.467745 4.342837 0.000000 9.650366 2.133809 7.611345 7.886353 7.660076 6.683971 7.128490 9.057543 7.143301 7.686245 5.209149 9.694455 6.529119 9.057293 5.141841 4.225568 4.090550 2.872930 2.773817 1.107623 6.847722 7.168336 8.207744 6.740662 9.111865 9.719913 6.183893 7.849765 7.987435 8.604081 9.692490 10.765898 6.831544 6.680562 4.734474 4.514093 2.384014 0.000000 10.420747 2.133882 7.717511 8.455367 8.104562 6.664693 7.278591 9.538508 7.665015 7.627654 5.213421 10.368960 6.534801 9.747861 5.142291 4.229257 4.090666 2.877872 2.776572 1.107659 7.427248 6.872355 8.273876 6.802799 9.628576 10.030800 6.868682 8.432601 7.680244 8.612891 10.528437 11.393952 6.635611 6.947500 4.735900 4.511494 2.390830 1.809333 0.000000 11.069583 2.048623 8.498369 9.141233 8.675770 7.675576 8.384738 9.988682 8.540528 8.269815 6.138535 10.807116 6.954324 10.348483 5.731454 5.366314 4.431713 3.962370 3.328894 1.099842 7.824853 8.024666 9.428569 8.064207 9.899309 10.598323 7.646648 9.350617 8.477851 9.134954 10.797669 11.876075 6.975170 7.129106 6.038430 4.483375 3.688282 1.804686 1.804690 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,16,8,12,13,7,10,9,17,15,19,11,6,5,14,3,4,1,2/CRV:2.3,3.3,10.3,11.3,12.3,13.3,16.3,19.1/rA:40O1ONNCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s5;s4s7;s3;s6;s8;s10;s1s4s12;s11s13;s11;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7090374 0.1910536 0.1747530 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= 11547 LenP2D= 37485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.19D-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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.175564423349 -880.149163040710 0.026401382639 -880.364074842822 -0.214911802112 -880.367946511391 -0.003871668569 -880.476577870528 -0.108631359137 -880.496910792429 -0.020332921901 -880.498293570350 -0.001382777921 -880.498604012924 -0.000310442574 -880.498616120718 -0.000012107794 -880.498822029792 -0.000205909074 -880.498821909609 0.000000120182 -880.498822403812 -0.000000494202 -880.498822823220 -0.000000419408 -880.498822908553 -0.000000085333 -880.498822912468 -0.000000003915 -880.498822912691 -0.000000000223 -880.498822912737 -0.000000000045 -880.498822912732 0.000000000005 -880.498822913 18 8.761573642032e+02 -5.221963915623e+03 1.879693466161e+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=425208065. 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= 1.22D-14 1.00D-09 XBig12= 3.37D+02 9.09D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.01D+02 2.04D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.83D-01 5.26D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.98D-04 1.14D-03. 74 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.35D-08 1.06D-05. 5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.66D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 9.06D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.721 -7.453 180.022 -8.225 -9.439 136.702 379.363 -0.868 341.885 -31.027 -29.909 244.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3886.100S Fri Mar 9 13:12:50 2018 -18.79478 -18.71892 -14.02027 -13.99647 -9.98473 -9.96644 -9.96615 -9.95399 -9.93925 -9.92858 -9.92796 -9.91991 -9.91044 -9.90973 -9.90900 -9.90652 -9.90513 -9.90285 -9.90212 -9.90177 -0.97011 -0.93474 -0.88169 -0.83189 -0.77991 -0.74448 -0.71413 -0.70012 -0.68029 -0.66039 -0.64942 -0.62967 -0.60092 -0.57386 -0.56333 -0.54076 -0.53533 -0.50904 -0.48370 -0.47233 -0.45151 -0.45077 -0.43434 -0.42048 -0.41701 -0.41519 -0.40735 -0.39923 -0.39405 -0.38820 -0.38299 -0.37801 -0.36744 -0.35579 -0.35510 -0.34526 -0.34015 -0.33352 -0.32979 -0.32666 -0.32057 -0.31737 -0.30843 -0.29829 -0.29034 -0.28536 -0.27744 -0.26929 -0.22311 -0.20150 -0.19108 -0.18964 -0.17323 -0.04404 -0.02873 -0.00668 0.04069 0.06593 0.07370 0.07682 0.08193 0.08645 0.09544 0.10031 0.10249 0.11023 0.11460 0.11904 0.12340 0.12989 0.13506 0.13585 0.14706 0.15267 0.15811 0.16057 0.16365 0.16508 0.17278 0.17959 0.18643 0.18764 0.19299 0.19547 0.19832 0.20436 0.21095 0.21375 0.21998 0.22656 0.22810 0.22971 0.24409 0.24770 0.25946 0.26378 0.26721 0.27173 0.28444 0.29000 0.29665 0.30502 0.30930 0.31448 0.32530 0.32845 0.33444 0.33953 0.34421 0.34875 0.35566 0.36178 0.37185 0.37771 0.38119 0.38952 0.39601 0.39990 0.40580 0.40995 0.41554 0.42204 0.42744 0.43936 0.44376 0.44943 0.46251 0.46557 0.47951 0.48075 0.49315 0.50130 0.51163 0.51725 0.53667 0.54566 0.55858 0.56640 0.58397 0.59429 0.59731 0.62186 0.63743 0.64242 0.65638 0.70842 0.72382 0.73252 0.73667 0.74545 0.76625 0.78575 0.79721 0.80929 0.82295 0.84068 0.85982 0.86777 0.88498 0.89909 0.91928 0.92619 0.93421 0.95226 0.95874 0.96420 0.98635 1.00123 1.01205 1.02281 1.04234 1.04753 1.05382 1.06551 1.08123 1.09048 1.09560 1.10670 1.12533 1.14708 1.14860 1.16102 1.17801 1.18703 1.20854 1.21173 1.22861 1.23770 1.25728 1.27927 1.33592 1.36899 1.43542 1.46240 1.49035 1.50841 1.55545 1.60182 1.69281 1.79073 22.30866 22.42705 22.50961 22.51353 22.55448 22.57257 22.57651 22.59639 22.61817 22.63282 22.66810 22.67592 22.69497 22.72233 22.73302 22.80422 31.53356 31.55967 41.55791 41.57359 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265986 -0.267079 -0.095178 -0.160397 -0.013729 -0.241227 -0.444509 -0.475316 -0.399577 -0.452570 0.280777 -0.532324 -0.575204 0.161325 0.325966 -0.404270 -0.534563 -0.398473 0.326178 -0.536036 0.238613 0.245879 0.239728 0.199396 0.222612 0.241917 0.231228 0.258067 0.231806 0.231652 0.240267 0.247503 0.230765 0.232845 0.222951 0.258491 0.241945 0.220905 0.220400 0.245224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.265986 -0.267079 -0.095178 -0.160397 0.224884 0.004652 -0.005385 -0.010787 0.089718 0.010887 0.280777 -0.044553 -0.111594 0.161325 0.325966 -0.181319 -0.276073 -0.156529 0.326178 0.150493 0.00000 1.82603031e+00 7.86148266e-01 2.91484412e-01 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