Gaussian 09 GINC-KIMIK2021 CBGUSER 000168723 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:19,18,14,11,8,13,16,12,9,15,10,6,7,17,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s7;s2s5;s8s9;s6;s10;s5;s3s12s13;s9;s1s4s16;s12;s16;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s14;s14;s14;s15;s2;s18;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31106.inp" -scrdir="/scratch/" chk=000168723.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 000168723 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 16 16 16 16 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 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 18 18 19 19 7 17 10 34 15 37 17 6 8 10 14 7 12 20 9 21 11 22 23 11 16 24 13 25 26 27 15 18 15 28 29 30 31 32 33 17 19 35 36 38 39 1.4347 1.3754 1.4294 0.9708 1.4268 0.9726 1.217 1.5775 1.5644 1.5626 1.5543 1.5376 1.5248 1.0998 1.5186 1.0995 1.5392 1.0972 1.0974 1.5175 1.4824 1.1012 1.5414 1.0961 1.0964 1.0956 1.514 1.3428 1.5373 1.0974 1.0961 1.0935 1.0964 1.0936 1.0964 1.4874 1.3331 1.0854 1.0832 1.0846 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 15 6 6 6 8 8 10 5 5 5 7 7 12 1 1 1 6 6 9 5 5 5 11 11 22 7 7 7 11 11 16 2 2 2 5 5 13 8 8 8 9 9 26 6 6 15 10 10 10 15 15 28 5 5 5 30 30 31 3 3 3 12 12 13 9 9 17 1 1 4 12 12 35 16 16 38 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 34 37 8 10 14 10 14 14 7 12 20 12 20 20 6 9 21 9 21 21 11 22 23 22 23 23 11 16 24 16 24 24 5 13 25 13 25 25 9 26 27 26 27 27 15 18 18 15 28 29 28 29 29 30 31 32 31 32 32 12 13 33 13 33 33 17 19 19 4 16 16 35 36 36 38 39 39 107.7679 108.9976 107.7087 110.2958 108.7779 111.8174 110.0745 107.5191 108.3287 109.8813 109.6765 109.0982 117.3369 105.1918 105.2295 115.0537 102.8727 106.9271 109.6296 110.0894 112.125 114.1565 110.0669 109.6945 109.1306 107.3665 106.0838 110.9926 98.0548 109.9858 122.7252 108.2587 106.1362 109.9249 108.5945 106.3586 112.7905 109.9315 109.0259 108.6055 109.2934 110.7922 110.2884 111.2084 106.6343 114.1846 125.3457 120.4449 113.4051 108.4582 109.5462 108.49 109.3564 107.4031 112.492 110.4769 112.7716 106.9316 106.7351 107.0933 108.5436 110.1423 106.7411 111.4549 111.6012 108.2518 105.9784 130.7535 123.2465 126.2148 106.4727 127.2854 121.02 122.5121 116.4656 120.8917 121.5947 117.5136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 D128 D129 D130 D131 17 17 17 7 7 34 34 34 37 37 37 8 8 8 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 8 8 8 10 10 10 5 5 5 12 12 12 20 20 20 5 5 7 7 20 20 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 16 16 16 24 24 24 7 7 11 11 24 24 2 2 2 5 5 5 25 25 25 6 6 6 18 18 18 6 6 15 15 10 10 10 28 28 28 29 29 29 9 9 19 19 9 9 17 17 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 7 7 17 17 10 10 10 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 6 9 21 4 16 5 13 25 12 13 33 7 12 20 7 12 20 7 12 20 11 22 23 11 22 23 11 22 23 2 13 25 2 13 25 2 13 25 30 31 32 30 31 32 30 31 32 1 9 21 1 9 21 1 9 21 15 18 15 18 15 18 11 16 24 11 16 24 11 16 24 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 17 19 17 19 17 19 15 28 29 15 28 29 15 28 29 3 13 33 3 13 33 35 36 35 36 3 12 33 3 12 33 3 12 33 1 4 1 4 38 39 38 39 156.302 37.1443 -81.1099 166.625 -15.161 74.127 -49.6988 -166.9063 59.5199 -178.2063 -60.9038 51.8303 -177.7846 -63.0107 172.646 -56.9689 57.805 -67.758 62.6271 177.4011 -50.265 -173.3734 70.2653 -170.3021 66.5895 -49.7717 71.8938 -51.2147 -167.5759 -66.7976 54.5479 176.4514 54.1541 175.4996 -62.5968 171.4563 -67.1981 54.7054 63.5779 -177.0103 -57.2065 -57.6318 61.78 -178.4161 -176.5621 -57.1503 62.6536 -174.8372 -59.5078 64.2869 59.0054 174.3348 -61.8705 -57.5327 57.7967 -178.4086 58.3054 -119.8834 -175.4366 6.3746 -58.919 122.8922 -172.1261 -42.4002 68.096 65.0065 -165.2676 -54.7714 -57.587 72.1388 -177.365 53.7255 174.0891 -68.695 177.3403 -62.2962 54.9198 -68.0947 52.2689 169.4849 -60.3437 179.9115 61.8239 -175.493 64.7623 -53.3253 60.4594 -59.2853 -177.3729 33.6239 -144.6942 155.0248 -23.2933 -79.9725 101.7094 70.9146 -49.6688 -166.6114 -51.183 -171.7664 71.291 -173.596 65.8206 -51.122 68.0872 -53.3848 -174.5522 -113.6264 124.9015 3.7342 179.1512 -0.2863 1.0678 -178.3697 -71.8491 48.689 171.7899 48.7163 169.2545 -67.6447 165.5718 -73.89 49.2108 -13.2659 164.923 165.2107 -16.6005 -1.0708 178.9731 -179.1373 0.9066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11063 LenP2D= 36728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00493 0.00577 0.00696 0.00811 0.00864 0.00934 0.01075 0.01231 0.01434 0.01683 0.01912 0.01954 0.02840 0.02868 0.02918 0.02971 0.03026 0.03193 0.03638 0.03824 0.04036 0.04320 0.04446 0.04484 0.04630 0.04701 0.04849 0.04951 0.05048 0.05219 0.05264 0.05475 0.05522 0.05703 0.06003 0.06561 0.06777 0.07142 0.07416 0.07471 0.07564 0.07845 0.08069 0.08108 0.08569 0.08946 0.11146 0.11978 0.12400 0.14083 0.14892 0.15515 0.15902 0.15947 0.15993 0.16000 0.16006 0.16013 0.16041 0.16144 0.17227 0.17716 0.18352 0.19686 0.20518 0.21081 0.21894 0.23751 0.24009 0.24977 0.25015 0.26378 0.26839 0.27535 0.27642 0.27930 0.28276 0.28798 0.29430 0.29977 0.30465 0.31745 0.32880 0.33506 0.33662 0.33754 0.33965 0.33976 0.34004 0.34060 0.34078 0.34096 0.34110 0.34210 0.34271 0.34452 0.34532 0.35359 0.35428 0.35470 0.35641 0.35908 0.41104 0.42377 0.45527 0.52468 0.54024 0.56842 0.59291 0.95210 RFO step: Lambda=-8.27888895D-07. 1 2 3 0.00160943 0.00000127 0.00000000 0.00000098 0.00000048 0.00000048 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 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 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 D127 D128 D129 D130 D131 2.85149 2.70470 2.78073 1.89238 2.84057 1.87202 2.34732 3.00965 2.95147 2.96774 2.93775 2.87826 2.87947 2.10023 2.92158 2.09398 2.93610 2.09424 2.09114 2.89927 2.86036 2.10505 2.92073 2.09304 2.09113 2.09347 2.88131 2.56727 2.91292 2.08907 2.08732 2.08646 2.09185 2.08650 2.09337 2.85479 2.55913 2.07478 2.06717 2.07040 2.07114 1.86858 1.86979 1.90383 1.93541 1.86443 1.95548 1.89280 1.91216 1.90175 1.87260 1.92882 1.83787 2.04759 1.88226 1.88320 2.01500 1.80262 1.84219 1.93699 1.93202 1.92911 1.99924 1.88915 1.88125 1.91438 1.91109 1.86371 1.93211 1.76675 1.85171 2.15381 1.87605 1.86203 1.94151 1.92731 1.84074 1.95205 1.88196 1.91634 1.88015 1.91038 1.94943 1.93579 1.92433 1.86444 1.98818 2.19370 2.10115 1.94803 1.90885 1.92774 1.89882 1.90190 1.87691 1.95310 1.91929 1.96198 1.86590 1.87346 1.88617 1.91581 1.82477 1.89392 1.97476 1.92204 1.92885 1.85005 2.28820 2.14484 2.12859 1.88812 2.26634 2.11083 2.13278 2.03916 2.12661 2.09841 2.05816 2.66320 0.54579 -1.48028 2.94672 -0.21095 1.69505 -0.48315 -2.55240 0.91247 3.03576 -1.18876 0.94561 -3.08564 -1.05636 3.00490 -1.02635 1.00293 -1.19694 1.05500 3.08428 -0.91562 -3.05740 1.21601 -2.95757 1.18383 -0.82594 1.25182 -0.88996 -2.89974 -1.12137 1.04287 -3.13173 0.96565 3.12988 -1.04472 3.04600 -1.07295 1.03564 1.38807 -2.82410 -0.72181 -0.76760 1.30341 -2.87748 -2.83585 -0.76484 1.33746 -3.11299 -1.06979 1.07906 0.98814 3.03134 -1.10299 -1.14092 0.90228 3.05113 0.96942 -2.19049 3.12314 -0.03677 -1.03147 2.09180 -2.96398 -0.65217 1.28899 1.14987 -2.82150 -0.88035 -1.00066 1.31115 -3.03087 0.92748 3.03385 -1.18821 3.05556 -1.12126 0.93987 -1.18782 0.91855 2.97967 -1.01148 -3.10183 1.11981 -3.10420 1.08864 -0.97291 1.00360 -1.08675 3.13489 0.53303 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0.00138 0.00087 0.00120 0.00181 0.00129 0.00162 0.00137 0.00141 0.00150 0.00073 0.00077 0.00085 0.00052 0.00056 0.00064 0.00043 0.00034 0.00051 0.00085 0.00076 0.00093 0.00051 0.00042 0.00059 0.00111 0.00060 0.00109 0.00058 0.00139 0.00088 0.00012 0.00042 0.00022 0.00017 0.00048 0.00028 0.00003 0.00033 0.00013 -0.00079 -0.00075 -0.00075 -0.00038 -0.00034 -0.00034 -0.00074 -0.00070 -0.00070 0.00004 -0.00007 -0.00003 -0.00038 -0.00049 -0.00045 -0.00007 -0.00019 -0.00015 -0.00096 -0.00084 -0.00064 -0.00052 -0.00087 -0.00075 -0.00013 -0.00017 -0.00031 0.00038 0.00034 0.00020 -0.00004 -0.00008 -0.00022 0.00053 0.00013 0.00039 0.00101 0.00062 0.00087 0.00053 -0.00055 -0.00002 -0.00110 -0.00141 -0.00095 -0.00119 -0.00116 -0.00069 -0.00094 -0.00127 -0.00080 -0.00105 0.00124 -0.00247 0.00113 -0.00258 0.00028 0.00002 0.00042 0.00016 2.85160 2.70474 2.78059 1.89268 2.84114 1.87202 2.34742 3.00955 2.95185 2.96789 2.93759 2.87812 2.87937 2.10025 2.92176 2.09393 2.93615 2.09424 2.09108 2.89933 2.86038 2.10508 2.92079 2.09309 2.09110 2.09336 2.88137 2.56723 2.91296 2.08904 2.08725 2.08645 2.09182 2.08644 2.09333 2.85473 2.55912 2.07474 2.06715 2.07036 2.07112 1.86857 1.86892 1.90385 1.93570 1.86391 1.95542 1.89291 1.91260 1.90147 1.87296 1.92838 1.83772 2.04742 1.88243 1.88345 2.01498 1.80254 1.84211 1.93703 1.93207 1.92919 1.99964 1.88920 1.88113 1.91447 1.91088 1.86347 1.93214 1.76695 1.85163 2.15393 1.87598 1.86180 1.94126 1.92704 1.84088 1.95206 1.88222 1.91646 1.88020 1.91047 1.94935 1.93576 1.92431 1.86443 1.98814 2.19372 2.10117 1.94813 1.90908 1.92766 1.89868 1.90175 1.87695 1.95328 1.91904 1.96194 1.86598 1.87329 1.88640 1.91610 1.82492 1.89372 1.97479 1.92192 1.92871 1.85020 2.28817 2.14472 2.12848 1.88818 2.26633 2.11084 2.13268 2.03923 2.12664 2.09835 2.05820 2.66351 0.54611 -1.47999 2.94908 -0.21195 1.69486 -0.48299 -2.55233 0.91127 3.03484 -1.18986 0.94451 -3.08701 -1.05774 3.00378 -1.02774 1.00153 -1.19877 1.05290 3.08217 -0.91427 -3.05647 1.21726 -2.95583 1.18516 -0.82430 1.25359 -0.88861 -2.89807 -1.12010 1.04362 -3.13065 0.96703 3.13075 -1.04352 3.04781 -1.07166 1.03726 1.38944 -2.82269 -0.72031 -0.76687 1.30418 -2.87662 -2.83533 -0.76429 1.33810 -3.11256 -1.06945 1.07957 0.98899 3.03211 -1.10206 -1.14040 0.90271 3.05173 0.97053 -2.18989 3.12423 -0.03619 -1.03008 2.09268 -2.96386 -0.65174 1.28921 1.15004 -2.82103 -0.88007 -1.00063 1.31149 -3.03074 0.92669 3.03310 -1.18896 3.05518 -1.12159 0.93953 -1.18856 0.91785 2.97897 -1.01144 -3.10190 1.11978 -3.10458 1.08815 -0.97336 1.00353 -1.08693 3.13474 0.53207 -2.62474 2.70074 -0.45607 -1.40109 1.72528 1.19905 -0.90304 -2.96556 -0.97263 -3.07471 1.14595 -3.06153 1.11957 -0.94295 1.15596 -0.87527 -3.04329 -1.96790 2.28406 0.11604 3.13932 -0.03521 -0.02223 3.08642 -1.22859 0.85586 3.02017 0.87957 2.96403 -1.15485 2.92105 -1.27767 0.88663 -0.21458 2.90553 2.94067 -0.22240 0.01189 -3.12988 3.13606 -0.00571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000037 0.007119 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.439479e-06 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 18 18 19 19 7 17 10 34 15 37 17 6 8 10 14 7 12 20 9 21 11 22 23 11 16 24 13 25 26 27 15 18 15 28 29 30 31 32 33 17 19 35 36 38 39 1.5089 1.4313 1.4715 1.0014 1.5032 0.9906 1.2421 1.5926 1.5619 1.5705 1.5546 1.5231 1.5237 1.1114 1.546 1.1081 1.5537 1.1082 1.1066 1.5342 1.5136 1.1139 1.5456 1.1076 1.1066 1.1078 1.5247 1.3585 1.5415 1.1055 1.1046 1.1041 1.107 1.1041 1.1078 1.5107 1.3542 1.0979 1.0939 1.0956 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 15 6 6 6 8 8 10 5 5 5 7 7 12 1 1 1 6 6 9 5 5 5 11 11 22 7 7 7 11 11 16 2 2 2 5 5 13 8 8 8 9 9 26 6 6 15 10 10 10 15 15 28 5 5 5 30 30 31 3 3 3 12 12 13 9 9 17 1 1 4 12 12 35 16 16 38 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 34 37 8 10 14 10 14 14 7 12 20 12 20 20 6 9 21 9 21 21 11 22 23 22 23 23 11 16 24 16 24 24 5 13 25 13 25 25 9 26 27 26 27 27 15 18 18 15 28 29 28 29 29 30 31 32 31 32 32 12 13 33 13 33 33 17 19 19 4 16 16 35 36 36 38 39 39 107.0617 107.1309 109.0817 110.8908 106.8238 112.0407 108.4497 109.5587 108.9624 107.2919 110.5135 105.3022 117.3185 107.8455 107.8995 115.4511 103.2825 105.5495 110.9814 110.6969 110.5297 114.5482 108.2403 107.7876 109.686 109.4976 106.7828 110.7018 101.2272 106.0951 123.4042 107.4897 106.6863 111.2401 110.4265 105.4667 111.844 107.8283 109.7982 107.7247 109.4568 111.6942 110.9125 110.2558 106.8245 113.9146 125.6899 120.3872 111.6137 109.3689 110.4516 108.7942 108.971 107.5389 111.9046 109.9672 112.4134 106.9085 107.3414 108.0697 109.7676 104.5514 108.5134 113.1456 110.1249 110.5149 106.0 131.104 122.8902 121.9592 108.1813 129.8517 120.9418 122.1993 116.8352 121.8458 120.2302 117.924 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D127 D128 D129 D130 17 17 17 7 7 34 34 34 37 37 37 8 8 8 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 8 8 8 10 10 10 5 5 5 12 12 12 20 20 20 5 5 7 7 20 20 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 16 16 16 24 24 24 7 7 11 11 24 24 2 2 2 5 5 5 25 25 25 6 6 6 18 18 18 6 6 15 15 10 10 10 28 28 28 29 29 29 9 9 19 19 9 9 17 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 7 7 7 17 17 10 10 10 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 6 9 21 4 16 5 13 25 12 13 33 7 12 20 7 12 20 7 12 20 11 22 23 11 22 23 11 22 23 2 13 25 2 13 25 2 13 25 30 31 32 30 31 32 30 31 32 1 9 21 1 9 21 1 9 21 15 18 15 18 15 18 11 16 24 11 16 24 11 16 24 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 17 19 17 19 17 19 15 28 29 15 28 29 15 28 29 3 13 33 3 13 33 35 36 35 36 3 12 33 3 12 33 3 12 33 1 4 1 4 38 39 38 152.5904 31.2715 -84.8139 168.8348 -12.0867 97.1191 -27.6826 -146.2418 52.2809 173.9364 -68.1107 54.1793 -176.7942 -60.5249 172.1679 -58.8055 57.4637 -68.5797 60.4469 176.7162 -52.4612 -175.1761 69.6722 -169.4564 67.8287 -47.3231 71.7238 -50.9911 -166.1428 -64.2496 59.7519 -179.4351 55.3276 179.3291 -59.8579 174.5231 -61.4754 59.3376 79.5307 -161.8093 -41.3564 -43.9801 74.6799 -164.8672 -162.4823 -43.8222 76.6306 -178.3614 -61.2946 61.8254 56.6163 173.6832 -63.1968 -65.3697 51.6971 174.8171 55.5436 -125.506 178.9429 -2.1067 -59.0989 119.8515 -169.8236 -37.3663 73.8538 65.8826 -161.6602 -50.4401 -57.3336 75.1236 -173.6563 53.1407 173.827 -68.0793 175.0705 -64.2432 53.8505 -68.0573 52.6291 170.7227 -57.9536 -177.7215 64.1604 -177.8577 62.3745 -55.7437 57.5019 -62.266 179.6159 30.5403 -150.3387 154.7779 -26.1011 -80.2266 98.8944 68.7075 -51.7307 -169.8963 -55.749 -176.1873 65.6471 -175.4106 64.1511 -54.0144 66.2014 -50.1567 -174.3895 -112.8104 130.8315 6.5987 179.8398 -1.9858 -1.2725 176.902 -70.3124 49.0916 173.1113 50.462 169.8659 -66.1144 167.4366 -73.1594 50.8602 -12.3656 166.6161 168.4232 -12.5951 0.6653 -179.3301 179.6591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 244.15809999999988 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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 1.13231 0.85929 0.94615 0.90210 1.02986 1.18662 1.23559 0.17147 0.33050 0.40710 1.13223 0.85955 0.93734 0.90389 1.32850 1.14963 1.00200 0.52157 0.34871 0.25856 1.13225 0.85956 0.93782 0.90928 1.30563 1.11804 1.05093 0.50026 0.32825 0.30302 1.13248 0.85918 0.97770 0.83612 1.14727 1.23441 1.01374 0.29042 0.33762 0.35113 1.17440 0.81390 0.72125 0.52732 0.86432 0.83817 0.85834 -0.02906 -0.04851 -0.12050 1.17425 0.81386 0.71795 0.63522 0.85854 0.87001 0.92185 0.03764 0.05926 0.18962 1.17434 0.81387 0.73875 0.59143 0.88650 0.76371 0.93494 0.06469 0.02202 0.19805 1.17425 0.81411 0.71940 0.66005 0.85318 0.88619 0.93418 0.07569 0.15812 0.24011 1.17418 0.81393 0.72434 0.56910 0.87913 0.89458 0.91166 0.00190 0.04361 0.15941 1.17442 0.81396 0.73825 0.60060 0.89695 0.93548 0.72441 0.09031 0.20112 0.03693 1.17422 0.81416 0.72054 0.63922 0.87922 0.88547 0.92312 0.10690 0.13407 0.21453 1.17442 0.81385 0.75348 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20.7462 -5.4468 2.7202 -7.7818 4.3942 3.3876 20.7462 -5.4468 2.7202 -15.2762 -13.1396 -14.5628 -24.8257 35.4531 38.6065 17.8367 -17.1556 3.4316 -17.7256 -4197.9498 -1530.4128 -630.2174 216.5080 -35.0745 96.5708 19.3186 -5.5672 13.9810 -991.5922 -837.8947 -360.8487 2.1347 -4.8702 3.7522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:19,18,14,11,8,13,16,12,9,15,10,6,7,17,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s7;s2s5;s8s9;s6;s10;s5;s3s12s13;s9;s1s4s16;s12;s16;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s14;s14;s14;s15;s2;s18;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.332126 0.000000 4.889773 2.736462 0.000000 2.339556 7.413627 7.068576 0.000000 3.912378 2.511184 3.689015 6.031260 0.000000 2.563609 2.994172 3.062317 4.834018 1.592638 0.000000 1.508941 4.309396 4.468852 3.547230 2.509666 1.523109 0.000000 4.329601 2.917695 4.807825 6.061759 1.561853 2.598054 2.921001 0.000000 2.395642 4.483960 5.341119 3.625675 2.964870 2.529114 1.546035 2.493858 0.000000 5.093491 1.471497 2.994201 7.306190 1.570461 2.539817 3.867250 2.541306 4.320279 0.000000 3.780871 4.300582 5.809595 5.042180 2.621029 3.057927 2.533985 1.553717 1.534226 3.958539 0.000000 3.146609 3.579568 2.476802 5.467899 2.561079 1.523748 2.602287 3.940258 3.937952 2.955740 4.503987 0.000000 5.439097 2.478234 2.408295 7.768324 2.580983 2.995424 4.436427 3.933517 5.302295 1.545585 5.188621 2.559002 0.000000 4.494484 3.855202 4.708731 6.526069 1.554590 2.609883 3.093705 2.545942 3.755830 2.543573 3.207123 3.070589 3.038332 0.000000 4.573081 3.069338 1.503164 6.886858 3.017416 2.555424 3.951719 4.449076 5.077919 2.553436 5.410223 1.524722 1.541451 3.609809 0.000000 2.383281 5.947176 6.504820 2.496007 4.387433 3.732090 2.364863 3.948839 1.513638 5.790644 2.683647 4.926542 6.654609 4.943066 6.240817 0.000000 1.431265 6.287641 6.186446 1.242146 4.820133 3.711969 2.364897 4.824888 2.415338 6.131439 3.848811 4.531113 6.688724 5.360563 5.944138 1.510692 0.000000 3.095187 4.936472 3.472734 5.203122 3.690066 2.565695 3.025994 5.021574 4.546443 4.253913 5.296725 1.358541 3.673497 3.810844 2.503200 5.193324 4.481231 0.000000 3.663669 7.040692 7.818699 3.056139 5.466716 5.016398 3.653368 4.770687 2.611565 6.895091 3.299665 6.245727 7.865475 5.898468 7.551675 1.354235 2.517548 6.482144 0.000000 2.843423 2.530527 2.690937 4.950882 2.169323 1.111394 2.143027 2.776097 2.674530 2.674579 3.332024 2.144290 3.275849 3.522433 2.777506 3.895975 3.882803 3.249943 5.170330 0.000000 2.097904 4.970177 5.121707 3.859752 2.757087 2.177311 1.108084 3.274085 2.195369 4.226239 2.768455 2.911161 4.675327 2.732495 4.306733 2.731293 2.775329 3.053012 3.826085 3.076427 0.000000 5.360244 3.345233 5.514232 7.046494 2.179701 3.546369 3.903145 1.108226 3.463356 2.816254 2.191410 4.733167 4.239805 2.685809 5.064797 4.826896 5.811458 5.815574 5.479888 3.794574 4.053961 0.000000 4.602987 2.406721 4.566636 6.275792 2.172530 2.885318 3.387826 1.106585 2.792365 2.635651 2.187755 4.240121 4.104541 3.480144 4.563032 4.244934 5.080721 5.431547 5.073364 2.614749 4.012387 1.777891 0.000000 2.697184 4.056951 4.962927 3.893200 3.210885 2.643911 2.141494 2.667316 1.113947 4.264358 2.149879 4.068518 5.299853 4.353806 5.019559 2.121379 2.789858 4.832510 3.152087 2.306609 3.076219 3.707459 2.499616 0.000000 6.010896 2.064299 3.981260 8.160137 2.181331 3.502829 4.672184 2.741613 4.942691 1.107589 4.248470 3.966710 2.185232 2.742824 3.508524 6.432294 6.950657 5.203546 7.416219 3.685229 4.898960 2.559162 2.907176 4.954633 0.000000 4.577267 4.837784 6.609644 5.489335 3.558861 4.037456 3.503827 2.187222 2.188688 4.713217 1.106577 5.527308 6.068445 4.197964 6.359870 3.014208 4.386099 6.354677 3.245878 4.111383 3.800844 2.549741 2.471278 2.510135 4.876957 0.000000 4.077138 5.048680 6.420210 5.239160 2.968019 3.517804 2.816774 2.216712 2.181280 4.417060 1.107817 4.787081 5.510411 2.982066 5.782425 2.960887 4.095331 5.401472 3.399007 4.066871 2.595762 2.518060 3.115757 3.080793 4.602171 1.778037 0.000000 6.394148 2.663117 2.539758 8.713800 3.532590 3.961802 5.450069 4.715789 6.231527 2.178134 6.082100 3.490589 1.105488 4.050662 2.167064 7.617617 7.651375 4.564268 8.827273 4.031889 5.759207 4.923834 4.711344 6.103343 2.541265 6.877952 6.474735 0.000000 5.796973 3.429462 3.371200 8.112065 2.877751 3.471162 4.730651 4.290403 5.692677 2.191333 5.454794 2.908166 1.104564 2.726616 2.168673 6.986074 7.034664 3.759032 8.151186 4.025569 4.709886 4.438463 4.700966 5.887880 2.492083 6.391358 5.559007 1.782728 0.000000 4.347082 4.682779 5.590474 6.107667 2.217312 3.042036 2.964788 2.691197 3.443253 3.505953 2.802786 3.703666 4.116853 1.104107 4.527810 4.415983 4.969413 4.225867 5.210199 3.991233 2.335925 2.812542 3.762154 4.266125 3.664083 3.771522 2.237472 5.144297 3.803244 0.000000 5.579482 4.030745 5.219230 7.589880 2.194859 3.547152 4.147418 2.910093 4.625032 2.650742 3.794384 3.943564 3.178829 1.106961 4.144159 5.866254 6.407363 4.747768 6.726368 4.326101 3.807114 2.621678 3.797271 5.160380 2.393323 4.631921 3.535902 4.009444 2.704960 1.776331 0.000000 4.489784 4.310875 4.515626 6.597930 2.223688 2.753298 3.308534 3.514309 4.337188 2.954046 4.093943 2.641837 2.869610 1.104129 3.189552 5.392525 5.523146 3.112644 6.436393 3.771023 2.832205 3.764484 4.355941 4.936253 3.318405 5.146961 3.838033 3.913530 2.334972 1.779011 1.789601 0.000000 5.223117 4.088481 2.131689 7.485421 3.993445 3.503463 4.764591 5.485329 6.024326 3.513709 6.399468 2.171221 2.190901 4.300857 1.107764 7.087270 6.640332 2.599529 8.408439 3.804278 4.984648 6.049209 5.658190 6.025235 4.347698 7.387436 6.675445 2.552913 2.457187 5.207300 4.779331 3.643087 0.000000 5.163339 1.001404 1.847355 7.274227 2.976542 2.967192 4.372191 3.633830 4.752782 2.009032 4.867718 3.244758 2.424030 4.310622 2.566597 6.124854 6.231763 4.550018 7.310343 2.356226 5.111336 4.216817 3.132590 4.246099 2.829328 5.474418 5.628015 2.511672 3.505619 5.169416 4.628966 4.553776 3.532180 0.000000 4.099175 5.568138 3.710666 6.078016 4.554968 3.557597 4.123775 5.978911 5.642356 4.869975 6.355169 2.141240 3.966163 4.553968 2.720215 6.267249 5.469996 1.097924 7.547485 4.158422 4.092101 6.708521 6.368238 5.893439 5.781642 7.420795 6.428732 4.701243 3.946834 5.055256 5.372642 3.694891 2.343995 5.083245 0.000000 2.465675 5.607151 4.380591 4.338427 4.064211 2.847771 2.715086 5.194194 4.235874 4.939387 5.141459 2.150825 4.593663 4.093883 3.518094 4.586547 3.727099 1.093901 5.810604 3.579941 2.592360 6.036845 5.677667 4.661960 5.862683 6.177970 5.150041 5.550054 4.637318 4.226154 5.128924 3.484454 3.693258 5.296046 1.867190 0.000000 4.602515 3.526670 0.990631 6.647610 4.264781 3.289345 4.497867 5.342328 5.434557 3.837068 6.144286 2.603812 3.283853 5.280909 2.052915 6.424009 5.899515 3.311776 7.757312 2.850943 5.209839 6.164731 5.087870 5.013359 4.877753 6.945599 6.769364 3.491077 4.154700 6.059505 5.925299 5.015466 2.448187 2.606452 3.495397 4.129187 0.000000 4.519561 7.122382 8.260176 4.146612 5.590978 5.436427 4.206145 4.633718 2.934960 6.985278 3.117263 6.780721 8.106047 5.996248 7.990207 2.144766 3.523318 7.162397 1.095607 5.574075 4.339106 5.168023 4.934576 3.448520 7.358945 2.744809 3.181443 9.037357 8.374336 5.263657 6.684774 6.683614 8.906754 7.526705 8.247121 6.578405 8.309442 0.000000 4.096349 8.019725 8.585914 2.816482 6.434776 5.841378 4.406906 5.836863 3.574104 7.875864 4.375830 6.949204 8.759178 6.804019 8.323417 2.128316 2.745307 7.014834 1.096000 6.000888 4.515162 6.560483 6.133259 4.060363 8.443820 4.333261 4.395697 9.737258 9.027895 6.081041 7.674373 7.244870 9.117175 8.218796 8.035905 6.226119 8.428100 1.877824 0.000000 0.6650059 0.2824702 0.2334989 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11032 LenP2D= 36525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.901967632877 -882.914167253189 -0.012199620312 -883.158866821200 -0.244699568011 -882.277716408804 0.881150412396 -883.216643005419 -0.938926596615 -883.303555477703 -0.086912472284 -883.306136956959 -0.002581479256 -883.306278547087 -0.000141590128 -883.306335501241 -0.000056954154 -883.306339792145 -0.000004290904 -883.306665280810 -0.000325488665 -883.306665757216 -0.000000476406 -883.306665609114 0.000000148102 -883.306665907418 -0.000000298304 -883.306665933601 -0.000000026183 -883.306665935131 -0.000000001531 -883.306665935427 -0.000000000296 -883.306665935386 0.000000000041 -883.306665935393 -0.000000000007 -883.306665935 19 8.801861168022e+02 -5.235375124191e+03 1.885185349701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91847069e-01 7.82841545e-01 1.06380031e+00 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 8 8 8 8 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 -0.014493877 -0.048733173 -0.005007790 -0.003889199 0.025617303 -0.019113389 -0.008345553 0.014982809 -0.036702412 0.025685210 -0.033390343 -0.004220927 0.006102387 0.010479659 0.010289570 -0.001024106 -0.011086726 0.004394213 -0.040238366 0.014645964 0.001969345 -0.000638493 -0.003371535 -0.004173751 0.000620124 0.014813399 0.007721498 0.005262521 -0.012653170 0.006944992 0.000130449 0.003404845 0.000513085 0.002247891 0.008278884 0.005628536 0.000285136 0.001550197 -0.000329105 -0.001118477 -0.003423992 -0.002753064 0.000386933 0.004768420 0.027009324 0.006973164 0.003626236 -0.000944548 0.006106393 0.028532477 -0.001372791 0.003640946 -0.004461159 0.006614415 0.012782071 0.010968842 0.001750809 -0.000809496 0.004518534 -0.008589951 0.000903766 0.004447955 0.005309398 -0.004533174 0.004145023 0.003648436 -0.004742888 -0.001523342 -0.005789215 -0.007162324 -0.003306257 -0.005764234 -0.000359523 0.006253255 0.001116624 0.002721108 0.005776038 -0.002726358 0.003337192 -0.000561043 0.007295617 -0.004573545 0.001055773 -0.002620889 -0.001097523 -0.002948840 0.005668925 0.006635350 0.000545251 0.002557696 -0.002814821 0.005957567 -0.000274526 -0.002555661 -0.006206827 0.002043401 -0.001419539 -0.005330629 0.011174342 -0.000743458 -0.019681326 -0.009599189 -0.004970723 -0.006085566 0.003070685 0.007858526 -0.002187823 0.000806574 0.006614855 -0.013001016 -0.006888824 0.001231134 0.008125814 0.000237866 0.006005590 -0.004541482 0.001105611 0.048733173 0.010902420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.330040095073 -883.330076126737 -0.000036031664 -883.330073879562 0.000002247175 -883.330076667805 -0.000002788243 -883.330076689501 -0.000000021696 -883.330076738931 -0.000000049429 -883.330076740032 -0.000000001101 -883.330076740118 -0.000000000086 -883.330076740112 0.000000000006 -883.330076740133 -0.000000000021 -883.330076740 10 8.790175273569e+02 -5.200060410211e+03 1.868425544876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.802052 -18.786939 -18.762049 -18.739379 -10.027127 -9.972914 -9.968410 -9.951688 -9.938266 -9.928209 -9.927505 -9.926958 -9.923171 -9.921100 -9.911714 -9.909381 -9.904177 -9.898125 -9.894754 -1.000607 -0.949975 -0.938892 -0.911338 -0.793003 -0.763200 -0.730410 -0.713567 -0.687115 -0.673645 -0.631808 -0.613326 -0.606046 -0.577897 -0.554779 -0.530750 -0.512799 -0.494785 -0.489835 -0.475140 -0.458135 -0.436657 -0.434078 -0.427251 -0.421076 -0.408740 -0.398894 -0.391038 -0.387229 -0.378039 -0.373233 -0.367712 -0.363307 -0.359346 -0.355018 -0.342837 -0.340083 -0.328677 -0.325206 -0.318790 -0.310417 -0.305048 -0.296960 -0.291780 -0.273747 -0.264402 -0.252560 -0.250109 -0.241871 -0.234025 -0.225834 -0.208005 -0.092023 -0.046904 0.012479 0.029678 0.042223 0.065768 0.075086 0.082171 0.088111 0.094154 0.097132 0.101363 0.104701 0.110028 0.116908 0.122235 0.123910 0.129267 0.133686 0.137286 0.141619 0.147653 0.153782 0.157820 0.161822 0.172464 0.180006 0.182425 0.184004 0.188083 0.195833 0.196430 0.211531 0.215612 0.222794 0.231709 0.234727 0.236663 0.241976 0.256612 0.259240 0.270051 0.274281 0.276549 0.289375 0.293887 0.306462 0.312030 0.318050 0.330389 0.334831 0.347424 0.349536 0.357943 0.361337 0.368926 0.374136 0.393412 0.395276 0.402549 0.404812 0.413614 0.420824 0.439648 0.440479 0.452014 0.465148 0.478430 0.480219 0.492674 0.496490 0.507532 0.516223 0.521543 0.536488 0.537566 0.550829 0.557825 0.566993 0.578106 0.592099 0.609314 0.628987 0.645602 0.647241 0.656669 0.690577 0.712499 0.725586 0.749284 0.787027 0.800018 0.809662 0.819025 0.826162 0.857309 0.861634 0.867426 0.881625 0.895540 0.906051 0.922341 0.947128 0.954957 0.956561 0.970561 0.984651 1.002189 1.010838 1.021490 1.032924 1.052027 1.060737 1.064057 1.085769 1.105358 1.121640 1.129103 1.141351 1.153037 1.169220 1.190416 1.195878 1.209744 1.218767 1.237402 1.253755 1.257843 1.287372 1.312275 1.328986 1.354146 1.428538 1.475859 1.513793 1.562329 1.676378 1.687371 1.762525 1.815343 22.354928 22.446867 22.521079 22.539729 22.575005 22.581407 22.610329 22.632756 22.663991 22.667639 22.673453 22.698894 22.702688 22.718501 22.747866 41.476511 41.528803 41.556604 41.566363 29.115606 29.118724 29.116857 29.117934 15.955923 15.959227 15.957028 15.959575 15.953680 15.955150 15.959344 15.954816 15.955381 15.954870 15.957353 15.955386 15.954671 15.956776 15.955668 2.453415 2.475983 2.705533 2.512083 1.476228 1.561485 1.551523 1.562979 1.528880 1.580198 1.450162 1.591996 1.583257 1.473602 1.580698 1.391927 1.393308 1.551008 1.524411 1.407245 1.289311 1.260411 1.067646 1.211867 1.449912 1.199335 1.287079 1.394905 1.795637 1.438980 1.311401 1.457981 1.531316 1.576165 1.211293 1.598123 1.304587 1.297580 1.486115 1.304708 1.655505 1.793461 1.667027 1.386372 1.718153 2.023161 1.922494 1.671793 1.720991 1.770465 2.351377 2.183721 1.761817 1.514553 1.970265 1.488237 2.115511 1.322374 1.286136 1.512508 1.383849 1.411585 1.358459 1.349486 1.387035 1.548047 1.395828 1.336731 1.579570 1.481464 1.312493 1.187490 1.354916 1.447059 1.368863 1.389236 1.324789 1.349502 1.503777 1.330358 1.523663 1.356725 1.528007 1.662167 1.500196 1.629951 1.596746 1.640332 1.705849 1.605673 1.616444 1.504253 1.677175 1.363747 1.623309 1.607713 1.796773 1.755695 1.701805 1.732844 1.679985 1.714261 1.970642 1.702383 2.070745 1.965381 2.082359 2.211640 2.085404 2.120294 1.932476 1.889455 2.328917 2.198175 2.162950 2.006674 2.008366 1.578078 1.798671 2.527285 2.179729 2.156851 1.939448 2.158880 2.107935 2.072827 2.084754 2.299828 1.837489 2.311630 2.408936 1.972727 2.128162 1.969970 2.166578 2.535329 2.298667 2.379903 2.479502 2.367553 2.257765 2.284127 2.529476 2.458088 2.577183 2.713302 2.570597 2.694394 2.810795 2.693342 2.840368 2.811482 2.899476 3.008280 3.000904 2.959890 2.801478 2.889279 2.971849 3.006388 2.990444 2.794277 3.011145 2.826740 3.055235 3.099783 2.951462 2.787537 2.698376 2.834330 2.907799 2.680698 2.863244 2.793011 2.778050 2.787699 2.669732 2.776502 2.834950 2.935729 2.822058 2.832857 2.911612 3.182325 3.076986 3.092393 3.329732 3.531869 4.886001 4.857755 4.932437 5.210435 57.411393 57.412695 57.397991 57.401550 57.413792 57.402882 57.407651 57.400552 57.401393 57.389542 57.380766 57.392624 57.389470 57.399152 57.399309 105.850133 105.846677 105.846572 105.839393 8.790175273569D+02 PT3558.300S Fri Sep 8 14:40:24 2017 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 O O O O 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 -0.200991 -0.441991 -0.445056 -0.180075 0.400368 -0.278228 -0.188296 -0.515268 -0.171837 -0.212431 -0.491460 0.514515 -0.493618 -0.823955 -0.341088 0.263711 0.061431 -0.784803 -0.711076 0.238607 0.267030 0.212644 0.253993 0.271358 0.243421 0.211095 0.224221 0.255923 0.225305 0.225300 0.225095 0.247299 0.234662 0.368683 0.225408 0.252557 0.362245 0.231281 0.264021 0.00000 -9.97291 -9.96841 -9.95169 -9.93827 -9.92821 -9.92750 -9.92696 -9.92317 -9.92110 -9.91171 -9.90938 -9.90418 -9.89812 -9.89475 -1.00061 -0.94998 -0.93889 -0.91134 -0.79300 -0.76320 -0.73041 -0.71357 -0.68712 -0.67365 -0.63181 -0.61333 -0.60605 -0.57790 -0.55478 -0.53075 -0.51280 -0.49479 -0.48983 -0.47514 -0.45814 -0.43666 -0.43408 -0.42725 -0.42108 -0.40874 -0.39889 -0.39104 -0.38723 -0.37804 -0.37323 -0.36771 -0.36331 -0.35935 -0.35502 -0.34284 -0.34008 -0.32868 -0.32521 -0.31879 -0.31042 -0.30505 -0.29696 -0.29178 -0.27375 -0.26440 -0.25256 -0.25011 -0.24187 -0.23403 -0.22583 -0.20800 -0.09202 -0.04690 0.01248 0.02968 0.04222 0.06577 0.07509 0.08217 0.08811 0.09415 0.09713 0.10136 0.10470 0.11003 0.11691 0.12224 0.12391 0.12927 0.13369 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20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13248 0.85915 0.95520 0.92623 1.00347 1.14284 1.23943 0.20523 0.34890 0.43001 1.13231 0.85950 0.93971 0.91824 1.32895 1.13517 0.98338 0.54164 0.34694 0.28303 1.13235 0.85952 0.93981 0.92640 1.28140 1.14360 1.01112 0.50149 0.37950 0.31390 1.13254 0.85913 0.98088 0.84674 1.15069 1.20589 1.01547 0.31100 0.33091 0.36119 1.17442 0.81390 0.72181 0.52004 0.86125 0.83465 0.85464 -0.02799 -0.03260 -0.12417 1.17426 0.81387 0.71825 0.63898 0.85927 0.86423 0.92328 0.01494 0.05263 0.20111 1.17444 0.81385 0.73710 0.62520 0.87207 0.73872 0.93410 0.05305 0.03267 0.20271 1.17428 0.81413 0.71825 0.67221 0.84812 0.88176 0.93224 0.07691 0.15349 0.23320 1.17426 0.81396 0.72198 0.59383 0.86237 0.88349 0.90500 -0.00809 0.04276 0.15291 1.17448 0.81396 0.73597 0.61131 0.88836 0.92936 0.71256 0.08228 0.19973 0.04572 1.17427 0.81418 0.71969 0.64985 0.87258 0.87580 0.91661 0.11530 0.13125 0.21269 1.17444 0.81390 0.75329 0.37902 0.87587 0.88183 0.80596 -0.18678 -0.10224 0.11328 1.17424 0.81414 0.72175 0.65490 0.90368 0.84926 0.93034 0.17534 0.03064 0.25579 1.17422 0.81423 0.71870 0.73741 0.92152 0.92635 0.86772 0.25859 0.25385 0.14955 1.17448 0.81392 0.73766 0.66736 0.91274 0.93453 0.68714 0.12081 0.21072 0.04191 1.17442 0.81389 0.75464 0.40913 0.93025 0.87744 0.77360 -0.12666 -0.10229 0.21155 1.17464 0.81383 0.79935 0.28488 0.79606 0.91200 0.73160 0.10685 0.15255 0.16260 1.17441 0.81410 0.74660 0.70288 0.94945 0.87620 0.79603 0.27966 0.18425 0.23829 1.17442 0.81409 0.75090 0.68009 0.94566 0.95132 0.71497 0.17297 0.24581 0.24628 0.50714 0.23266 0.51770 0.22271 0.51359 0.28404 0.50896 0.22674 0.50809 0.24094 0.51886 0.25237 0.51311 0.27688 0.51345 0.27019 0.50877 0.23352 0.51197 0.25836 0.51346 0.25969 0.51032 0.26685 0.51153 0.24687 0.51747 0.25369 0.46478 0.15971 0.51283 0.26791 0.51069 0.22633 0.48227 0.15461 0.51171 0.25830 0.50772 0.23343 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 O O O O 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 -0.242939 -0.468863 -0.489102 -0.194436 0.404041 -0.260828 -0.183909 -0.504603 -0.142466 -0.193706 -0.482220 0.491434 -0.510083 -0.822142 -0.301270 0.284037 0.065644 -0.761872 -0.696500 0.260202 0.259590 0.202368 0.264306 0.250967 0.228771 0.210010 0.216363 0.257715 0.229667 0.226854 0.222830 0.241603 0.228839 0.375510 0.219258 0.262979 0.363117 0.229989 0.258846 0.00000 -9.37875562e-01 8.24971461e-01 9.66131266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3838 2.0969 2.4557 4.0137 -123.4337 -114.1461 -114.6377 21.7815 -5.8239 3.7089 -6.0279 3.2597 2.7681 21.7815 -5.8239 3.7089 -20.1775 -8.5695 -21.1962 -25.9517 43.1571 27.7811 12.8968 -20.1021 0.4551 -16.1883 -4271.4765 -1569.9451 -639.0514 234.6100 -66.4720 102.4936 21.9753 -16.0602 37.4430 -1025.3247 -847.3816 -365.8463 6.5723 -17.2417 10.8901 0 -883.3300767 2.645E-9 7.168E-5 -4.4815725,2.4235383,2.0580342,16.1940072,-4.3299168,2.7574502 C01 [X(C15H20O4)] -0.9378756 0.8249715 0.9661313 @ 0.000009719 -0.000011744 -0.000084360 0.000052268 0.000305918 0.000076493 -0.000050543 -0.000159506 -0.000226394 0.000038753 -0.000057086 -0.000160663 0.000009350 -0.000047888 0.000060284 0.000026719 0.000033912 -0.000041238 -0.000107987 -0.000076643 0.000020875 0.000068502 0.000056984 0.000011417 0.000081110 0.000052343 0.000040563 -0.000032452 -0.000026382 -0.000016744 0.000015705 0.000056686 -0.000024799 0.000052276 0.000008940 0.000107456 -0.000038579 0.000023951 -0.000008338 -0.000104050 -0.000049780 -0.000007893 0.000025020 0.000026020 0.000155261 -0.000035073 -0.000051443 -0.000179498 -0.000006315 0.000117806 0.000382052 -0.000039691 0.000021831 0.000037130 0.000010450 0.000003539 -0.000011305 -0.000020989 0.000016919 -0.000000924 0.000004891 -0.000026558 -0.000030591 -0.000001286 0.000002577 -0.000028146 0.000005895 0.000033145 0.000038779 0.000016392 0.000001996 -0.000002897 -0.000009819 0.000012151 -0.000010245 0.000003367 -0.000022888 0.000019296 -0.000020561 -0.000003401 -0.000056198 0.000019039 -0.000020619 0.000006119 0.000025793 -0.000022877 -0.000028304 -0.000023889 -0.000029926 0.000030493 0.000017128 -0.000010096 -0.000035706 0.000037893 0.000006742 -0.000011494 0.000005708 0.000022451 -0.000015917 -0.000010570 -0.000212677 0.000039633 0.000019654 0.000011785 -0.000025893 -0.000006754 -0.000003680 -0.000040102 -0.000015723 0.000043055 0.000000126 -0.000004761 -0.000025676 0.000030960 -0.000016592 0.000000122 -0.000009284 244.15809999999988 AuxInfo=1/0/N:19,18,14,11,8,13,16,12,9,15,10,6,7,17,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s7;s2s5;s8s9;s6;s10;s5;s3s12s13;s9;s1s4s16;s12;s16;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s14;s14;s14;s15;s2;s18;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000168723 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:19,18,14,11,8,13,16,12,9,15,10,6,7,17,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s7;s2s5;s8s9;s6;s10;s5;s3s12s13;s9;s1s4s16;s12;s16;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s14;s14;s14;s15;s2;s18;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31762.inp" -scrdir="/scratch/" chk=000168723-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 000168723 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 16 16 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000376 0.000084 0.019294 0.004857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.203239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.2872743900 230 536 230 71 71 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:19,18,14,11,8,13,16,12,9,15,10,6,7,17,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s7;s2s5;s8s9;s6;s10;s5;s3s12s13;s9;s1s4s16;s12;s16;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s14;s14;s14;s15;s2;s18;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.332126 0.000000 4.889773 2.736462 0.000000 2.339556 7.413628 7.068576 0.000000 3.912378 2.511184 3.689015 6.031260 0.000000 2.563609 2.994172 3.062317 4.834018 1.592638 0.000000 1.508941 4.309395 4.468852 3.547230 2.509666 1.523108 0.000000 4.329601 2.917695 4.807825 6.061760 1.561853 2.598054 2.921000 0.000000 2.395641 4.483961 5.341119 3.625675 2.964871 2.529113 1.546035 2.493859 0.000000 5.093491 1.471497 2.994201 7.306190 1.570461 2.539817 3.867249 2.541306 4.320280 0.000000 3.780871 4.300582 5.809595 5.042180 2.621029 3.057927 2.533984 1.553717 1.534227 3.958539 0.000000 3.146609 3.579567 2.476803 5.467899 2.561079 1.523748 2.602287 3.940258 3.937952 2.955740 4.503986 0.000000 5.439097 2.478234 2.408295 7.768324 2.580983 2.995424 4.436426 3.933517 5.302296 1.545585 5.188621 2.559002 0.000000 4.494484 3.855203 4.708732 6.526069 1.554590 2.609883 3.093705 2.545942 3.755831 2.543573 3.207123 3.070589 3.038332 0.000000 4.573082 3.069338 1.503164 6.886858 3.017416 2.555424 3.951718 4.449076 5.077919 2.553436 5.410223 1.524721 1.541451 3.609809 0.000000 2.383281 5.947176 6.504820 2.496007 4.387433 3.732090 2.364863 3.948839 1.513637 5.790644 2.683646 4.926543 6.654608 4.943067 6.240817 0.000000 1.431264 6.287640 6.186446 1.242146 4.820133 3.711968 2.364897 4.824888 2.415337 6.131438 3.848811 4.531113 6.688723 5.360563 5.944137 1.510692 0.000000 3.095188 4.936472 3.472735 5.203122 3.690066 2.565696 3.025994 5.021574 4.546444 4.253913 5.296725 1.358541 3.673496 3.810844 2.503200 5.193324 4.481232 0.000000 3.663668 7.040693 7.818699 3.056139 5.466717 5.016397 3.653368 4.770688 2.611565 6.895091 3.299665 6.245727 7.865475 5.898469 7.551675 1.354235 2.517548 6.482144 0.000000 2.843423 2.530527 2.690937 4.950883 2.169322 1.111394 2.143027 2.776097 2.674531 2.674579 3.332024 2.144290 3.275848 3.522433 2.777505 3.895975 3.882803 3.249943 5.170330 0.000000 2.097904 4.970177 5.121707 3.859752 2.757087 2.177310 1.108084 3.274085 2.195369 4.226239 2.768455 2.911161 4.675327 2.732496 4.306733 2.731293 2.775328 3.053012 3.826085 3.076427 0.000000 5.360244 3.345233 5.514232 7.046495 2.179701 3.546369 3.903145 1.108226 3.463357 2.816254 2.191410 4.733167 4.239805 2.685810 5.064797 4.826896 5.811458 5.815574 5.479889 3.794574 4.053962 0.000000 4.602986 2.406720 4.566635 6.275792 2.172529 2.885317 3.387825 1.106585 2.792365 2.635650 2.187755 4.240120 4.104540 3.480144 4.563031 4.244934 5.080720 5.431547 5.073364 2.614748 4.012387 1.777892 0.000000 2.697183 4.056951 4.962927 3.893200 3.210885 2.643911 2.141494 2.667316 1.113947 4.264358 2.149880 4.068518 5.299853 4.353807 5.019559 2.121379 2.789858 4.832510 3.152088 2.306609 3.076219 3.707460 2.499617 0.000000 6.010896 2.064299 3.981259 8.160137 2.181331 3.502829 4.672184 2.741614 4.942691 1.107589 4.248470 3.966709 2.185232 2.742824 3.508524 6.432295 6.950657 5.203546 7.416220 3.685229 4.898961 2.559162 2.907176 4.954633 0.000000 4.577266 4.837785 6.609644 5.489335 3.558861 4.037455 3.503827 2.187222 2.188688 4.713217 1.106577 5.527308 6.068445 4.197964 6.359870 3.014208 4.386099 6.354677 3.245878 4.111383 3.800844 2.549742 2.471279 2.510136 4.876958 0.000000 4.077137 5.048680 6.420210 5.239160 2.968019 3.517803 2.816773 2.216712 2.181279 4.417060 1.107817 4.787081 5.510411 2.982066 5.782425 2.960886 4.095330 5.401472 3.399007 4.066871 2.595762 2.518060 3.115758 3.080793 4.602172 1.778036 0.000000 6.394148 2.663117 2.539757 8.713800 3.532590 3.961802 5.450069 4.715790 6.231527 2.178135 6.082100 3.490589 1.105488 4.050662 2.167064 7.617617 7.651374 4.564267 8.827274 4.031889 5.759207 4.923834 4.711344 6.103343 2.541266 6.877953 6.474736 0.000000 5.796974 3.429462 3.371199 8.112066 2.877751 3.471163 4.730651 4.290403 5.692678 2.191333 5.454794 2.908166 1.104564 2.726616 2.168673 6.986074 7.034664 3.759032 8.151186 4.025569 4.709887 4.438463 4.700965 5.887880 2.492082 6.391358 5.559007 1.782728 0.000000 4.347082 4.682779 5.590474 6.107668 2.217312 3.042036 2.964788 2.691197 3.443253 3.505953 2.802786 3.703665 4.116852 1.104106 4.527810 4.415984 4.969413 4.225867 5.210199 3.991233 2.335926 2.812542 3.762154 4.266126 3.664083 3.771522 2.237473 5.144297 3.803244 0.000000 5.579481 4.030745 5.219230 7.589879 2.194859 3.547152 4.147417 2.910093 4.625032 2.650741 3.794383 3.943563 3.178829 1.106960 4.144159 5.866254 6.407362 4.747767 6.726368 4.326100 3.807114 2.621677 3.797271 5.160380 2.393323 4.631921 3.535903 4.009444 2.704960 1.776331 0.000000 4.489784 4.310876 4.515627 6.597930 2.223688 2.753298 3.308533 3.514309 4.337188 2.954047 4.093942 2.641837 2.869611 1.104130 3.189552 5.392525 5.523145 3.112644 6.436393 3.771023 2.832205 3.764484 4.355941 4.936253 3.318406 5.146961 3.838033 3.913531 2.334973 1.779010 1.789601 0.000000 5.223117 4.088481 2.131690 7.485421 3.993445 3.503464 4.764591 5.485329 6.024326 3.513709 6.399468 2.171221 2.190901 4.300857 1.107764 7.087270 6.640331 2.599529 8.408440 3.804277 4.984648 6.049209 5.658190 6.025235 4.347697 7.387436 6.675445 2.552913 2.457187 5.207299 4.779330 3.643087 0.000000 5.163339 1.001404 1.847355 7.274227 2.976542 2.967192 4.372190 3.633830 4.752782 2.009031 4.867717 3.244758 2.424030 4.310622 2.566597 6.124854 6.231762 4.550017 7.310343 2.356225 5.111335 4.216816 3.132589 4.246098 2.829328 5.474418 5.628015 2.511672 3.505619 5.169415 4.628966 4.553777 3.532180 0.000000 4.099175 5.568137 3.710666 6.078016 4.554968 3.557597 4.123775 5.978910 5.642355 4.869975 6.355168 2.141240 3.966162 4.553967 2.720215 6.267249 5.469996 1.097923 7.547485 4.158421 4.092101 6.708521 6.368237 5.893439 5.781641 7.420795 6.428732 4.701243 3.946834 5.055256 5.372641 3.694891 2.343995 5.083244 0.000000 2.465675 5.607151 4.380592 4.338427 4.064212 2.847772 2.715087 5.194195 4.235874 4.939388 5.141459 2.150826 4.593664 4.093883 3.518094 4.586547 3.727100 1.093901 5.810604 3.579942 2.592360 6.036846 5.677667 4.661960 5.862683 6.177971 5.150041 5.550054 4.637319 4.226154 5.128924 3.484454 3.693259 5.296046 1.867190 0.000000 4.602516 3.526670 0.990631 6.647610 4.264781 3.289345 4.497866 5.342328 5.434557 3.837067 6.144286 2.603812 3.283852 5.280909 2.052914 6.424009 5.899515 3.311776 7.757313 2.850943 5.209839 6.164731 5.087869 5.013359 4.877753 6.945599 6.769363 3.491076 4.154700 6.059505 5.925298 5.015466 2.448187 2.606451 3.495397 4.129188 0.000000 4.519560 7.122382 8.260176 4.146612 5.590978 5.436427 4.206145 4.633718 2.934959 6.985278 3.117263 6.780721 8.106047 5.996248 7.990207 2.144766 3.523318 7.162397 1.095607 5.574075 4.339106 5.168023 4.934576 3.448521 7.358945 2.744808 3.181442 9.037357 8.374336 5.263657 6.684774 6.683614 8.906754 7.526705 8.247121 6.578405 8.309442 0.000000 4.096348 8.019725 8.585914 2.816482 6.434776 5.841377 4.406907 5.836863 3.574104 7.875864 4.375830 6.949204 8.759177 6.804020 8.323417 2.128316 2.745307 7.014834 1.096000 6.000888 4.515161 6.560483 6.133259 4.060363 8.443821 4.333260 4.395696 9.737258 9.027895 6.081041 7.674373 7.244869 9.117175 8.218795 8.035904 6.226119 8.428100 1.877825 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:19,18,14,11,8,13,16,12,9,15,10,6,7,17,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s7;s2s5;s8s9;s6;s10;s5;s3s12s13;s9;s1s4s16;s12;s16;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s14;s14;s14;s15;s2;s18;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6650060 0.2824702 0.2334989 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= 11935 NPrTT= 60490 LenC2= 11032 LenP2D= 36525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.945620479306 -883.070037562852 -0.124417083547 -883.133500432447 -0.063462869595 -882.500303901013 0.633196531434 -883.275296790604 -0.774992889591 -883.324223302126 -0.048926511522 -883.329471304396 -0.005248002270 -883.329689149720 -0.000217845324 -883.329743359994 -0.000054210273 -883.329750327806 -0.000006967813 -883.330068005956 -0.000317678150 -883.330068398100 -0.000000392143 -883.330068251594 0.000000146505 -883.330068721620 -0.000000470025 -883.330068767256 -0.000000045636 -883.330068769501 -0.000000002245 -883.330068769815 -0.000000000315 -883.330068769828 -0.000000000013 -883.330068769851 -0.000000000023 -883.330068770 19 8.790175764410e+02 -5.200060539134e+03 1.868425619533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037401. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.42D+02 8.25D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.00D+01 2.43D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.35D-01 5.65D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.29D-04 7.59D-04. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.54D-08 1.16D-05. 6 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.65D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 9.35D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.481 1.679 172.580 1.261 5.554 126.222 318.743 -4.399 310.711 -8.184 17.294 236.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3853.700S Fri Sep 8 14:56:40 2017 -18.80205 -18.78694 -18.76205 -18.73937 -10.02713 -9.97291 -9.96841 -9.95169 -9.93827 -9.92821 -9.92750 -9.92696 -9.92317 -9.92110 -9.91171 -9.90938 -9.90418 -9.89813 -9.89475 -1.00061 -0.94997 -0.93889 -0.91133 -0.79300 -0.76320 -0.73041 -0.71357 -0.68711 -0.67365 -0.63181 -0.61333 -0.60605 -0.57790 -0.55478 -0.53075 -0.51280 -0.49478 -0.48983 -0.47514 -0.45813 -0.43666 -0.43408 -0.42725 -0.42108 -0.40874 -0.39889 -0.39104 -0.38723 -0.37804 -0.37323 -0.36771 -0.36331 -0.35934 -0.35502 -0.34284 -0.34008 -0.32868 -0.32521 -0.31879 -0.31042 -0.30505 -0.29696 -0.29178 -0.27375 -0.26440 -0.25256 -0.25011 -0.24187 -0.23402 -0.22583 -0.20800 -0.09202 -0.04690 0.01248 0.02968 0.04223 0.06576 0.07509 0.08217 0.08811 0.09415 0.09713 0.10136 0.10470 0.11003 0.11691 0.12223 0.12391 0.12927 0.13369 0.13729 0.14162 0.14765 0.15378 0.15782 0.16182 0.17247 0.18001 0.18242 0.18401 0.18808 0.19583 0.19643 0.21153 0.21561 0.22280 0.23171 0.23473 0.23667 0.24198 0.25661 0.25924 0.27006 0.27428 0.27655 0.28937 0.29389 0.30647 0.31203 0.31805 0.33040 0.33483 0.34742 0.34954 0.35795 0.36134 0.36893 0.37413 0.39341 0.39528 0.40255 0.40481 0.41361 0.42082 0.43965 0.44047 0.45201 0.46514 0.47842 0.48022 0.49267 0.49649 0.50752 0.51622 0.52154 0.53649 0.53757 0.55082 0.55782 0.56699 0.57810 0.59210 0.60931 0.62900 0.64560 0.64723 0.65667 0.69059 0.71250 0.72558 0.74928 0.78703 0.80002 0.80967 0.81903 0.82617 0.85731 0.86164 0.86743 0.88163 0.89555 0.90605 0.92234 0.94713 0.95496 0.95656 0.97057 0.98465 1.00219 1.01084 1.02150 1.03293 1.05203 1.06074 1.06406 1.08577 1.10536 1.12164 1.12911 1.14136 1.15304 1.16922 1.19042 1.19588 1.20975 1.21876 1.23740 1.25375 1.25785 1.28737 1.31227 1.32899 1.35415 1.42854 1.47586 1.51379 1.56233 1.67637 1.68736 1.76253 1.81534 22.35493 22.44687 22.52108 22.53973 22.57501 22.58141 22.61033 22.63276 22.66399 22.66764 22.67345 22.69889 22.70269 22.71850 22.74787 41.47651 41.52880 41.55661 41.56636 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 O O O O 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 -0.242933 -0.468857 -0.489096 -0.194444 0.403862 -0.260713 -0.183940 -0.504550 -0.142438 -0.193661 -0.482248 0.491344 -0.510102 -0.822116 -0.301259 0.284040 0.065682 -0.761838 -0.696509 0.260204 0.259539 0.202377 0.264313 0.250958 0.228783 0.210010 0.216365 0.257724 0.229680 0.226845 0.222835 0.241600 0.228842 0.375509 0.219257 0.262975 0.363117 0.229994 0.258849 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 O O O O C C C C C C C C C C C C C C C -0.242933 -0.093348 -0.125979 -0.194444 0.403862 -0.000509 0.075598 -0.037860 0.108520 0.035122 -0.055874 0.491344 -0.022698 -0.130835 -0.072417 0.284040 0.065682 -0.279607 -0.207666 0.00000 9.07199988e-01 -8.24182038e-01 9.95617921e-01 2.01480672e+02 1.67921137e+00 1.72580046e+02 1.26115044e+00 5.55370370e+00 1.26221883e+02 -0.0007 -0.0006 -0.0005 5.0168 6.7905 17.8582 59.7381 66.8792 95.5148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7137 66.8634 95.4854 128.1061 140.6876 173.8415 187.3357 209.5585 212.4387 242.3303 245.8483 250.8899 292.5865 299.7582 307.4976 330.6264 379.0576 383.3032 398.6365 413.7883 441.4516 449.6460 460.4040 494.8415 496.8941 542.5303 573.6374 602.0501 615.4087 635.2082 642.0584 667.1770 704.7031 743.7826 773.9209 788.7813 791.1782 833.8153 842.3480 850.5715 867.3832 878.2668 906.9700 918.3728 933.6094 940.2802 956.7045 979.1752 982.6239 997.9895 1003.3798 1026.5280 1038.0583 1046.6000 1062.6208 1101.5410 1122.3733 1128.1809 1151.2282 1162.0865 1170.1508 1183.9691 1195.1616 1218.4372 1237.4766 1242.6179 1260.6128 1261.8362 1274.3097 1295.9683 1302.3036 1319.9039 1325.5621 1330.8625 1337.6751 1346.5074 1353.2396 1354.7204 1394.6787 1399.3291 1420.7338 1431.3023 1442.5573 1447.7193 1467.0358 1474.3858 1482.2092 1498.9871 1660.4963 1682.6914 1692.8291 2926.7708 2956.5463 2975.8895 2978.9007 2987.2762 2993.9190 2996.6747 2998.3395 3020.3044 3036.2461 3051.4046 3062.8422 3070.7041 3079.6199 3089.9530 3097.1295 3202.4856 3206.1978 3357.8505 3563.3194 5.2056 4.7736 4.4798 4.9008 5.5213 4.0116 2.9905 1.7976 2.5945 3.4828 3.5989 2.7293 3.6034 3.9244 3.5055 2.4687 2.7123 3.2938 1.2530 3.4781 3.1187 2.7734 2.7982 2.8347 4.1558 3.6132 4.9963 2.5928 1.5483 3.6449 2.1409 2.5186 1.9928 1.7027 3.8244 2.2650 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