Gaussian 09 GINC-KIMIK2035 CBGUSER 000130757 EM64L-G09RevD.01 17-Jul-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 308.2002999999998 0 1 AuxInfo=1/0/N:20,24,22,23,11,8,15,9,14,18,12,21,13,19,10,7,17,16,6,5,2,4,3,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1OCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s10s11;s2s7;s9;s13s14;s3s10;s4s12;s16;s17s18;s14;s5s19;s18;s21;s22s23;s7;s8;s8;s9;s9;s11;s11;s15;s1;s20;s20;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18347.inp" -scrdir="/scratch/" chk=000130757.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 000130757 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 23 24 6 33 13 16 17 21 40 7 8 9 10 13 25 11 26 27 14 28 29 12 16 12 30 31 17 15 15 20 32 18 19 19 22 21 34 35 36 23 24 37 24 38 39 1.4354 0.9723 1.231 1.2264 1.2262 1.3638 0.9724 1.5422 1.5381 1.5383 1.5208 1.5349 1.0987 1.5312 1.0969 1.0973 1.5025 1.0987 1.0981 1.3444 1.4937 1.5085 1.0969 1.0979 1.4902 1.484 1.3396 1.5014 1.0848 1.4728 1.472 1.3923 1.4009 1.4007 1.0948 1.0951 1.0948 1.395 1.395 1.0867 1.3928 1.0869 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 21 1 1 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 26 6 6 6 14 14 28 7 7 12 8 8 8 12 12 30 10 10 11 2 2 7 9 9 15 13 13 14 3 3 10 4 4 12 16 16 19 17 17 18 14 14 14 34 34 35 5 5 19 18 18 24 21 21 24 22 22 23 1 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 33 40 7 8 9 8 9 9 10 13 25 13 25 25 11 26 27 26 27 27 14 28 29 28 29 29 12 16 16 12 30 31 30 31 31 11 17 17 7 15 15 15 20 20 14 32 32 10 18 18 12 19 19 19 22 22 18 21 21 34 35 36 35 36 36 19 23 23 24 37 37 24 38 38 23 39 39 108.2762 109.6101 107.8944 108.6905 106.6136 110.2421 111.1417 112.0757 112.3208 111.2058 108.4403 108.8894 108.7617 107.0569 111.9377 110.6768 110.2591 109.0579 108.0262 106.7077 114.4723 110.1352 108.6638 108.0008 109.8857 105.288 122.5194 116.6424 120.7946 114.6181 108.1817 108.749 110.136 108.1017 106.7664 122.963 121.5307 115.497 123.1624 118.11 118.6502 122.8627 115.8831 121.2522 121.1772 116.9872 121.8261 121.5241 120.156 118.3198 121.3836 120.4307 118.1857 120.5828 119.5484 119.8687 120.4989 119.5588 119.9418 110.308 112.2076 110.2412 107.7033 108.5563 107.7014 122.8585 117.088 120.0533 120.0775 121.3254 118.5971 120.0245 120.9939 118.9816 120.0341 119.9563 120.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 40 40 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 13 13 25 25 6 6 10 10 25 25 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 7 7 16 16 7 7 12 12 8 8 30 30 31 31 10 10 11 11 2 2 7 7 9 9 20 20 9 9 9 15 15 15 3 3 10 10 4 4 12 12 16 16 22 22 16 16 19 19 17 17 18 18 5 5 19 19 18 18 37 37 21 21 38 38 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 21 21 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 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 16 16 16 16 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 7 8 9 19 23 10 13 25 10 13 25 10 13 25 11 26 27 11 26 27 11 26 27 14 28 29 14 28 29 14 28 29 12 16 12 16 12 16 2 15 2 15 2 15 12 30 31 12 30 31 12 30 31 15 20 15 20 15 20 11 17 11 17 3 18 3 18 10 17 10 17 10 17 4 19 4 19 14 32 14 32 13 32 13 32 34 35 36 34 35 36 19 22 19 22 18 21 18 21 17 21 17 21 24 37 24 37 5 23 5 23 24 38 24 38 23 39 23 39 22 39 22 39 57.4052 176.9463 -62.0578 179.9616 0.1076 70.3039 -167.3743 -49.921 -48.2497 74.0721 -168.4746 -173.1451 -50.8233 66.63 -60.4686 177.6439 59.8141 57.5964 -64.2911 177.8792 -178.0439 60.0686 -57.7612 162.4123 40.5073 -74.3441 45.0786 -76.8264 168.3222 -78.7793 159.3157 44.4643 20.5827 -157.0308 -103.0422 79.3444 140.6213 -36.9922 -150.9217 32.341 -26.6357 156.6269 90.7878 -85.9496 -37.7284 -161.031 83.3665 85.0827 -38.2199 -153.8224 -159.3048 77.3926 -38.2099 -18.8824 161.6345 104.1814 -75.3017 -141.4658 39.0511 -0.2935 -179.1366 177.2232 -1.6199 0.8555 -179.0282 -176.8019 3.3144 9.0116 -172.0809 131.2595 -49.833 -112.4384 66.4691 178.9693 -0.9793 0.0446 -179.904 177.5109 -3.5901 -5.5854 173.3136 -1.7567 179.398 177.6993 -1.146 -61.3727 178.5412 58.5033 119.1352 -0.9509 -120.9888 177.727 -2.1702 -2.3876 177.7152 -178.0598 1.6851 1.8893 -178.3659 -0.1624 -179.9063 179.7344 -0.0094 179.952 -0.1169 0.054 179.9852 0.3562 -179.7939 -179.8975 -0.0476 179.9185 -0.0846 0.0602 -179.9429 -0.0416 179.9581 -179.9746 0.0251 -0.0156 179.9847 179.9875 -0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15576 NPrTT= 80752 LenC2= 13500 LenP2D= 43271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00536 0.00663 0.00781 0.00902 0.01072 0.01091 0.01159 0.01251 0.01277 0.01288 0.01669 0.01744 0.01873 0.01990 0.02107 0.02115 0.02128 0.02160 0.02162 0.02165 0.02172 0.02557 0.03057 0.03449 0.03633 0.04009 0.04247 0.04342 0.04653 0.04998 0.05177 0.05558 0.05662 0.06198 0.06281 0.07008 0.07294 0.07799 0.08155 0.08524 0.09641 0.09708 0.10278 0.10700 0.12298 0.14640 0.15292 0.15982 0.15992 0.16000 0.16000 0.16004 0.16015 0.16036 0.16194 0.18656 0.20408 0.22110 0.22552 0.23187 0.23454 0.23616 0.24706 0.24864 0.24910 0.24969 0.24998 0.25008 0.25058 0.25952 0.27301 0.27760 0.28115 0.28632 0.29421 0.29655 0.30850 0.31247 0.31825 0.32326 0.32565 0.33178 0.33780 0.33837 0.33879 0.33926 0.33982 0.34004 0.34048 0.34226 0.34254 0.34259 0.34848 0.35161 0.35195 0.35253 0.35398 0.36854 0.40067 0.41320 0.43334 0.45557 0.46304 0.46769 0.47849 0.51740 0.52239 0.52922 0.53453 0.55075 0.80114 0.91113 0.92609 RFO step: Lambda=-7.72653188D-07. 1 2 3 0.00142824 0.00000143 0.00000000 0.00000118 0.00000089 0.00000089 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 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 2.80037 1.87387 2.39054 2.41001 2.40488 2.63156 1.87482 2.92973 2.91554 2.92243 2.86144 2.94632 2.10371 2.91724 2.08904 2.08832 2.87168 2.10267 2.09196 2.59629 2.79882 2.85814 2.08825 2.09280 2.84343 2.78736 2.58854 2.85291 2.07165 2.83017 2.82071 2.70324 2.66661 2.70129 2.09367 2.08315 2.09374 2.68512 2.66530 2.06612 2.65868 2.07523 2.06862 1.90226 1.92442 1.92842 1.82033 1.89919 1.91053 1.92756 1.97515 1.95705 1.95101 1.91876 1.91734 1.88690 1.82734 1.95062 1.89781 1.90081 1.92763 1.90809 1.87723 1.99897 1.89568 1.90555 1.88619 1.92718 1.84351 2.13267 2.03696 2.11330 1.99466 1.93726 1.91131 1.91145 1.86466 1.83643 2.13630 2.12045 2.02537 2.11756 2.12229 2.04320 2.11147 2.03657 2.13507 2.14943 2.01712 2.11636 2.10238 2.11406 2.06628 2.06882 2.15071 2.06358 2.10316 2.05704 2.12298 2.08609 2.14380 2.05327 1.93178 1.95823 1.93224 1.89184 1.85525 1.89090 2.08557 2.09624 2.10137 2.09008 2.06615 2.12695 2.10562 2.08344 2.09413 2.09303 2.10103 2.08912 0.91634 2.96778 -1.20272 3.12487 -0.01281 1.10479 -3.01634 -0.99480 -0.89032 1.27173 -2.98991 -3.07622 -0.91417 1.10737 -1.03284 3.11791 1.07710 1.03089 -1.10155 3.14083 -3.09416 1.05659 -0.98422 2.94464 0.83457 -1.16755 0.82506 -1.28501 2.99605 -1.32370 2.84941 0.84729 0.44476 -2.67319 -1.73599 1.42925 2.56276 -0.55519 -2.57649 0.58226 -0.39228 2.76647 1.63015 -1.49429 -0.69300 -2.86519 1.39794 1.42224 -0.74994 -2.77001 -2.79870 1.31230 -0.70776 -0.38213 2.77296 1.73316 -1.39493 -2.54161 0.61349 -0.10357 3.08945 3.01336 -0.07680 0.17768 -2.99616 -2.94055 0.16879 0.22552 -2.96488 2.41139 -0.77902 -1.89137 1.20141 3.09424 -0.05996 0.00098 3.12996 3.03498 -0.08176 -0.12381 3.04263 0.01633 3.13171 -3.13953 -0.02416 -1.10082 3.06665 0.95182 2.05447 -0.06124 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-0.00132 -0.00126 0.00110 0.00089 0.00158 0.00137 -0.00053 -0.00059 -0.00068 -0.00074 -0.00069 -0.00075 -0.00009 0.00013 -0.00003 0.00019 -0.00006 -0.00021 -0.00059 -0.00074 -0.00051 -0.00036 -0.00028 -0.00014 -0.00253 -0.00252 -0.00285 -0.00274 -0.00273 -0.00307 -0.00055 -0.00078 -0.00034 -0.00057 0.00109 0.00075 0.00086 0.00052 -0.00072 -0.00040 -0.00049 -0.00017 -0.00004 0.00001 -0.00027 -0.00022 0.00078 0.00093 0.00044 0.00060 -0.00045 -0.00014 -0.00060 -0.00030 0.00028 0.00043 0.00023 0.00037 0.00015 0.00001 -0.00015 -0.00030 2.80034 1.87415 2.39071 2.40982 2.40488 2.63161 1.87513 2.92974 2.91549 2.92278 2.86160 2.94610 2.10389 2.91750 2.08930 2.08832 2.87170 2.10271 2.09218 2.59614 2.79898 2.85828 2.08831 2.09281 2.84372 2.78705 2.58852 2.85292 2.07188 2.83056 2.82131 2.70320 2.66653 2.70132 2.09382 2.08323 2.09373 2.68526 2.66551 2.06618 2.65853 2.07535 2.06868 1.90248 1.92463 1.92876 1.82029 1.89950 1.91019 1.92754 1.97492 1.95667 1.95101 1.91923 1.91776 1.88671 1.82702 1.95086 1.89773 1.90053 1.92773 1.90804 1.87729 1.99896 1.89537 1.90551 1.88661 1.92708 1.84353 2.13272 2.03672 2.11348 1.99457 1.93729 1.91152 1.91130 1.86460 1.83650 2.13625 2.12048 2.02539 2.11741 2.12276 2.04288 2.11141 2.03660 2.13509 2.14977 2.01656 2.11659 2.10241 2.11431 2.06599 2.06883 2.15090 2.06338 2.10330 2.05682 2.12307 2.08604 2.14391 2.05321 1.93161 1.95815 1.93220 1.89196 1.85510 1.89122 2.08510 2.09665 2.10143 2.09003 2.06588 2.12728 2.10555 2.08323 2.09441 2.09308 2.10110 2.08901 0.91427 2.96544 -1.20519 3.12463 -0.01320 1.10349 -3.01739 -0.99595 -0.89157 1.27074 -2.99100 -3.07693 -0.91462 1.10683 -1.03283 3.11770 1.07702 1.03111 -1.10155 3.14095 -3.09438 1.05615 -0.98453 2.94454 0.83415 -1.16781 0.82434 -1.28604 2.99518 -1.32379 2.84901 0.84704 0.44649 -2.67098 -1.73429 1.43143 2.56472 -0.55275 -2.57596 0.58331 -0.39193 2.76734 1.63030 -1.49362 -0.69230 -2.86424 1.39865 1.42306 -0.74887 -2.76917 -2.79778 1.31347 -0.70683 -0.38097 2.77392 1.73425 -1.39405 -2.54031 0.61458 -0.10439 3.08870 3.01204 -0.07806 0.17879 -2.99527 -2.93897 0.17016 0.22499 -2.96548 2.41071 -0.77976 -1.89206 1.20065 3.09414 -0.05984 0.00095 3.13015 3.03492 -0.08197 -0.12441 3.04189 0.01583 3.13134 -3.13982 -0.02430 -1.10335 3.06413 0.94897 2.05173 -0.06398 -2.17914 2.98437 -0.15433 -0.12453 3.01995 -3.05216 0.08105 0.10245 -3.04753 -0.00990 3.13965 3.12869 -0.00495 -3.13831 -0.00069 0.00621 -3.13936 0.01243 -3.13293 -3.13741 0.00042 3.14064 -0.00055 0.00283 -3.13836 -0.00282 3.13549 -3.14029 -0.00198 -0.00165 -3.13997 3.13954 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000040 0.006770 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148796e-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 R42 R43 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 23 24 6 33 13 16 17 21 40 7 8 9 10 13 25 11 26 27 14 28 29 12 16 12 30 31 17 15 15 20 32 18 19 19 22 21 34 35 36 23 24 37 24 38 39 1.4819 0.9916 1.265 1.2753 1.2726 1.3926 0.9921 1.5503 1.5428 1.5465 1.5142 1.5591 1.1132 1.5437 1.1055 1.1051 1.5196 1.1127 1.107 1.3739 1.4811 1.5125 1.1051 1.1075 1.5047 1.475 1.3698 1.5097 1.0963 1.4977 1.4927 1.4305 1.4111 1.4295 1.1079 1.1024 1.108 1.4209 1.4104 1.0933 1.4069 1.0982 1.0947 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 21 1 1 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 26 6 6 6 14 14 28 7 7 12 8 8 8 12 12 30 10 10 11 2 2 7 9 9 15 13 13 14 3 3 10 4 4 12 16 16 19 17 17 18 14 14 14 34 34 35 5 5 19 18 18 24 21 21 24 22 22 23 1 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 33 40 7 8 9 8 9 9 10 13 25 13 25 25 11 26 27 26 27 27 14 28 29 28 29 29 12 16 16 12 30 31 30 31 31 11 17 17 7 15 15 15 20 20 14 32 32 10 18 18 12 19 19 19 22 22 18 21 21 34 35 36 35 36 36 19 23 23 24 37 37 24 38 38 23 39 39 108.9917 110.2609 110.4903 104.2974 108.8158 109.4652 110.4409 113.1678 112.1306 111.7849 109.9367 109.8557 108.1115 104.6986 111.7624 108.7365 108.9082 110.4453 109.3257 107.5574 114.5324 108.6143 109.1798 108.0705 110.4193 105.6254 122.1931 116.7093 121.0834 114.2857 110.997 109.5102 109.518 106.8371 105.2195 122.401 121.4928 116.0454 121.3275 121.5981 117.067 120.9782 116.6866 122.3305 123.1533 115.5725 121.2586 120.4574 121.1268 118.3894 118.5349 123.2265 118.2344 120.5022 117.8597 121.6379 119.524 122.8307 117.6438 110.6829 112.1981 110.7094 108.3945 106.2979 108.3404 119.4945 120.1056 120.3995 119.753 118.3816 121.8651 120.6429 119.3724 119.9846 119.9218 120.3803 119.6976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 33 33 33 40 40 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 13 13 25 25 6 6 10 10 25 25 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 7 7 16 16 7 7 12 12 8 8 30 30 31 31 10 10 11 11 2 2 7 7 9 9 20 20 9 9 9 15 15 15 3 3 10 10 4 4 12 12 16 16 22 22 16 16 19 19 17 17 18 18 5 5 19 19 18 18 37 37 21 21 38 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 6 6 6 21 21 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 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 16 16 16 16 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 7 8 9 19 23 10 13 25 10 13 25 10 13 25 11 26 27 11 26 27 11 26 27 14 28 29 14 28 29 14 28 29 12 16 12 16 12 16 2 15 2 15 2 15 12 30 31 12 30 31 12 30 31 15 20 15 20 15 20 11 17 11 17 3 18 3 18 10 17 10 17 10 17 4 19 4 19 14 32 14 32 13 32 13 32 34 35 36 34 35 36 19 22 19 22 18 21 18 21 17 21 17 21 24 37 24 37 5 23 5 23 24 38 24 38 23 39 23 39 22 39 22 52.5026 170.0413 -68.9107 179.0419 -0.7341 63.2999 -172.8238 -56.998 -51.0113 72.865 -171.3092 -176.2542 -52.3778 63.4479 -59.1774 178.643 61.7133 59.0654 -63.1142 179.9561 -177.2823 60.538 -56.3916 168.7157 47.8176 -66.8955 47.2722 -73.6259 171.661 -75.8425 163.2594 48.5462 25.4827 -153.1627 -99.4646 81.89 146.8354 -31.81 -147.6218 33.3612 -22.4757 158.5073 93.4005 -85.6166 -39.7061 -164.163 80.0959 81.4883 -42.9687 -158.7098 -160.3538 75.1893 -40.5518 -21.8947 158.8789 99.3029 -79.9235 -145.6233 35.1503 -5.9342 177.0127 172.6529 -4.4003 10.1805 -171.6675 -168.481 9.6711 12.9215 -169.8752 138.1624 -44.6343 -108.3676 68.8356 177.2868 -3.4357 0.056 179.3335 173.8918 -4.6845 -7.094 174.3297 0.9359 179.4336 -179.8821 -1.3844 -63.0723 175.7062 54.5352 117.7127 -3.5089 -124.6798 171.0236 -8.7977 -7.1155 173.0632 -174.9383 4.6006 5.8205 -174.6406 -0.5258 179.9116 179.2887 -0.2739 -179.8093 -0.0404 0.3715 -179.8596 0.6675 -179.5572 -179.7854 -0.0102 179.9707 -0.0235 0.1969 -179.7974 -0.1776 179.6257 -179.9382 -0.135 -0.1029 -179.9076 179.8913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 AuxInfo=1/0/N:20,24,22,23,11,8,15,9,14,18,12,21,13,19,10,7,17,16,6,5,2,4,3,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1OCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s10s11;s2s7;s9;s13s14;s3s10;s4s12;s16;s17s18;s14;s5s19;s18;s21;s22s23;s7;s8;s8;s9;s9;s11;s11;s15;s1;s20;s20;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811943 0.000000 4.603490 3.049946 0.000000 5.125162 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1.339583 0.000000 4.173131 3.072869 1.226405 4.114583 4.916448 3.877299 2.565465 4.388696 5.091024 1.493731 3.882949 2.468796 3.224526 5.382936 4.686551 0.000000 4.491063 4.712923 4.114544 1.226217 2.870037 4.351930 3.894410 3.902293 5.861837 2.474567 2.536069 1.490171 4.691802 6.422698 5.967269 2.888704 0.000000 5.226413 4.187880 2.342625 3.595941 3.684150 5.062547 3.913476 5.283012 6.403949 2.547074 4.389758 2.885049 4.528595 6.738794 6.008757 1.472781 2.487101 0.000000 5.352953 4.867102 3.595248 2.344991 2.427961 5.245772 4.411000 5.096114 6.714597 2.892581 3.886784 2.541593 5.109368 7.164437 6.532977 2.488792 1.472036 1.392284 0.000000 4.930930 4.809185 6.803707 8.552327 10.686749 3.897160 4.418803 4.441790 2.545815 5.831502 5.914635 6.395283 3.853521 1.501351 2.476967 6.869751 7.860331 8.231698 8.648369 0.000000 6.642092 6.113755 4.759476 2.788961 1.363833 6.606486 5.811565 6.347241 8.092566 4.292758 5.018544 3.824671 6.459702 8.544011 7.883488 3.772061 2.482582 2.418097 1.400710 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1.17420 0.81365 0.74757 0.46224 0.90843 0.92927 0.83088 -0.01378 -0.08661 0.20385 1.17416 0.81428 0.72568 0.73390 0.88177 0.93667 0.93508 0.14597 0.24163 0.23312 1.17436 0.81377 0.77610 0.29328 0.96137 0.80955 0.79671 -0.07729 0.03813 0.16725 1.17432 0.81397 0.75177 0.55239 0.91964 0.95024 0.76781 0.06668 0.20502 0.21592 1.17429 0.81403 0.74758 0.54473 0.92727 0.92025 0.80967 0.15083 0.11160 0.26047 1.17439 0.81406 0.75778 0.51370 0.94186 0.92408 0.75518 0.05472 0.05771 0.21249 0.50971 0.19085 0.51640 0.23266 0.51614 0.25175 0.51321 0.25325 0.51269 0.24618 0.51196 0.23618 0.51070 0.21681 0.51504 0.21106 0.49811 0.16983 0.51100 0.25320 0.51332 0.24411 0.51096 0.25622 0.51393 0.19699 0.51789 0.25413 0.51929 0.23904 0.49429 0.14760 -1.2975 0.1371 -1.3853 1.9029 -81.1416 -153.8837 -139.2798 -8.5430 2.8140 4.9482 43.6268 -29.1154 -14.5114 -8.5430 2.8140 4.9482 135.3245 -14.7361 -12.3922 8.2442 -22.8518 14.8810 -4.3351 -2.5315 -0.2476 -9.4414 -6136.0170 -1929.7260 -594.8300 122.2742 103.3427 -113.8915 -4.4089 39.9278 20.7464 -1611.5290 -1459.3420 -452.0554 34.7741 -49.4695 46.0528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:20,24,22,23,11,8,15,9,14,18,12,21,13,19,10,7,17,16,6,5,2,4,3,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1OCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s10s11;s2s7;s9;s13s14;s3s10;s4s12;s16;s17s18;s14;s5s19;s18;s21;s22s23;s7;s8;s8;s9;s9;s11;s11;s15;s1;s20;s20;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.913195 0.000000 4.527244 3.292976 0.000000 5.086134 5.677786 5.457128 0.000000 7.300308 6.911713 6.104266 2.696298 0.000000 1.481894 3.696521 4.245238 5.087664 7.310153 0.000000 2.491591 2.466189 2.827808 4.919433 6.702732 1.550347 0.000000 2.388638 4.034000 5.119676 4.311846 6.784554 1.542838 2.525485 0.000000 2.462905 4.221396 5.175376 6.590965 8.824633 1.546483 2.543591 2.578636 0.000000 3.018555 2.794825 2.394773 3.640020 5.209001 2.542664 1.514210 2.908387 3.899243 0.000000 2.857260 4.374223 4.909247 2.787120 5.333486 2.555301 2.994001 1.543737 3.945540 2.530227 0.000000 3.199290 3.676584 3.629828 2.390196 4.421306 2.899978 2.529259 2.567342 4.405246 1.373895 1.512462 0.000000 3.875733 1.265020 3.405405 5.685004 7.311654 2.574607 1.559126 3.155489 2.959471 2.515441 3.833090 3.430415 0.000000 3.838383 3.642499 5.432497 7.214929 9.307809 2.579228 2.947639 3.273671 1.519627 4.365480 4.667750 4.992894 2.502375 0.000000 4.323520 2.393999 4.716627 6.830120 8.659269 2.917339 2.588321 3.488975 2.515637 3.842841 4.608342 4.604683 1.475006 1.369795 0.000000 4.145897 3.128196 1.275323 4.194924 4.979442 3.852676 2.549980 4.388053 5.064039 1.481074 3.892185 2.486420 3.270267 5.413110 4.706215 0.000000 4.487805 4.646998 4.192964 1.272609 2.924673 4.389696 3.920849 3.929126 5.906789 2.512270 2.559318 1.504679 4.704652 6.468324 5.973790 2.926261 0.000000 5.250286 4.136598 2.417463 3.701759 3.724049 5.079530 3.917989 5.305877 6.414412 2.558486 4.423078 2.913466 4.532119 6.770800 6.001738 1.497661 2.525623 0.000000 5.393765 4.785662 3.698754 2.435014 2.437769 5.294642 4.442834 5.132950 6.763077 2.932997 3.926171 2.572379 5.115420 7.213295 6.532968 2.542466 1.492657 1.430493 0.000000 5.037257 4.915902 6.867264 8.574038 10.742721 3.924721 4.453689 4.449366 2.578589 5.870863 5.941270 6.432026 3.899504 1.509695 2.523377 6.911968 7.904772 8.271868 8.699374 0.000000 6.741961 6.000557 4.860799 2.969510 1.392564 6.702145 5.867436 6.437472 8.181914 4.360519 5.123147 3.904882 6.461937 8.611666 7.884095 3.831627 2.566123 2.446870 1.429462 10.088326 0.000000 6.466774 4.923536 2.826324 4.908733 4.227193 6.316249 5.029944 6.664645 7.554934 3.829906 5.833054 4.322123 5.493219 7.819475 6.954504 2.491864 3.833689 1.411107 2.480972 9.298980 2.834671 0.000000 7.726878 6.559775 5.066368 4.385955 2.437871 7.680266 6.657067 7.596504 9.101535 5.204569 6.381347 5.042316 7.162754 9.454824 8.626314 4.309556 3.859729 2.812497 2.473448 10.943059 1.420905 2.438919 0.000000 7.610898 6.101285 4.234918 5.181499 3.725412 7.518076 6.310024 7.695055 8.830052 4.995973 6.679140 5.211307 6.752024 9.108528 8.221973 3.794254 4.353465 2.440465 2.861426 10.591894 2.456866 1.410418 1.406913 0.000000 2.726837 2.951572 2.401593 5.698264 7.266251 2.195419 1.113233 3.492043 2.817867 2.140130 3.953898 3.354206 2.133298 3.271206 2.997076 2.621305 4.616646 4.107286 4.897671 4.693273 6.296696 5.012342 6.915585 6.375315 0.000000 3.359922 3.561376 5.370804 4.706425 7.057557 2.167515 2.771053 1.105471 2.816927 3.248346 2.190305 3.010523 2.806118 2.963128 2.956309 4.665642 4.307321 5.570916 5.432499 4.054023 6.704325 6.882396 7.827271 7.905636 3.815809 0.000000 2.621273 5.073661 6.114073 4.889562 7.498558 2.169465 3.482913 1.105090 2.786731 3.935637 2.175657 3.479154 4.123095 3.646578 4.184317 5.408157 4.723529 6.298295 6.029094 4.545717 7.281987 7.673376 8.500854 8.671711 4.331677 1.783349 0.000000 2.599143 4.702776 5.104312 7.219650 9.329475 2.174442 2.885715 3.504529 1.112687 4.277028 4.709389 4.976849 3.462035 2.143901 3.082824 5.226712 6.445885 6.650478 7.160242 2.984107 8.585959 7.680693 9.403900 9.008443 2.716221 3.866853 3.703536 0.000000 2.759147 5.170723 6.185626 6.935088 9.344671 2.177609 3.495681 2.734527 1.107015 4.703156 4.178759 4.957751 3.932642 2.169927 3.359101 5.972992 6.426194 7.248749 7.441507 2.698842 8.833195 8.457691 9.848862 9.685348 3.850424 3.035927 2.484768 1.768360 0.000000 3.921959 4.792682 5.701083 2.550755 5.133596 3.502932 3.886321 2.196995 4.758764 3.329253 1.105053 2.150695 4.433010 5.291248 5.147059 4.593366 2.715135 4.888280 4.151027 6.464579 5.159238 6.277008 6.492255 6.965942 4.916006 2.446015 2.629967 5.631036 4.893163 0.000000 2.698082 5.343262 5.370390 2.844144 5.439931 2.967590 3.629438 2.179804 4.339858 3.137847 1.107463 2.117627 4.719424 5.327212 5.456378 4.380874 2.852375 4.825066 4.236059 6.550804 5.341301 6.215635 6.627171 6.997235 4.417699 3.076764 2.391275 4.969438 4.422200 1.757885 0.000000 5.417875 2.613893 5.349671 7.561170 9.251173 3.998347 3.563849 4.413567 3.524251 4.682295 5.483944 5.435038 2.184814 2.153271 1.096269 5.400676 6.710217 6.615604 7.179737 2.766954 8.465924 7.460396 9.135215 8.691365 3.923683 3.703505 5.086488 4.046431 4.268562 5.888995 6.403762 0.000000 0.991612 5.067909 4.200500 5.697119 7.685879 2.033648 2.615379 3.263830 2.709204 3.239484 3.701743 3.732429 4.042130 4.047885 4.509727 4.080817 4.961257 5.277450 5.641917 5.231565 6.989890 6.354826 7.833994 7.562371 2.422710 4.136839 3.568022 2.433657 3.173784 4.795607 3.554221 5.593604 0.000000 5.204742 5.547295 7.581041 8.601219 10.921753 4.158488 4.966446 4.365201 2.884024 6.285815 5.896915 6.629326 4.524854 2.165224 3.235058 7.472560 8.081629 8.764465 9.028620 1.107922 10.396193 9.887133 11.356732 11.130306 5.364216 3.954392 4.223505 3.481764 2.590222 6.305948 6.450069 3.503940 5.559745 0.000000 5.964803 4.942416 7.222871 9.136424 11.179465 4.740348 5.011848 5.189717 3.529038 6.386632 6.621369 7.005083 4.137200 2.179883 2.663095 7.322468 8.430475 8.652943 9.135551 1.102355 10.491319 9.599333 11.280393 10.880630 5.247565 4.614471 5.392299 3.916504 3.764455 7.058609 7.340933 2.444857 6.138902 1.792617 0.000000 5.206546 5.628321 7.171255 9.247040 11.415269 4.328451 4.903187 5.094613 2.821642 6.388641 6.583618 7.040754 4.554211 2.165586 3.273701 7.354264 8.538405 8.780084 9.293335 1.107957 10.707907 9.761140 11.522757 11.098963 4.921436 4.888083 5.116234 2.824940 2.876367 7.218272 7.071891 3.580526 5.237981 1.773140 1.792034 0.000000 6.652052 4.867464 2.463365 5.837727 5.320121 6.464088 5.069815 7.027512 7.550264 4.123827 6.398089 4.900358 5.442666 7.736568 6.845428 2.655495 4.682598 2.157163 3.455478 9.175982 3.927558 1.093342 3.441890 2.193822 4.843104 7.219051 8.055457 7.553004 8.526155 6.946058 6.814157 7.300208 6.400325 9.866707 9.427055 9.560370 0.000000 8.748780 7.578033 6.141008 5.066288 2.669559 8.730574 7.740224 8.573979 10.168350 6.276406 7.297327 6.026201 8.221579 10.519975 9.678606 5.407679 4.743523 3.910655 3.463185 12.002400 2.180740 3.434579 1.098165 2.174781 8.012897 8.793728 9.447463 10.487180 10.891783 7.316807 7.499977 10.159468 8.874454 12.393535 12.327186 12.601172 4.354832 0.000000 8.565387 6.862352 4.895093 6.258018 4.604230 8.474968 7.204105 8.727316 9.732884 5.966145 7.754722 6.274674 7.577638 9.961378 9.030573 4.670043 5.448128 3.435836 3.956060 11.428086 3.445417 2.179273 2.168802 1.094667 7.171945 8.915868 9.718115 9.850479 10.627182 8.051830 8.073644 9.441121 8.444832 12.022045 11.670373 11.905458 2.541280 2.498063 0.000000 8.262949 7.724709 6.829387 3.655330 0.992114 8.287197 7.631964 7.773426 9.798875 6.129759 6.322950 5.399958 8.200609 10.257874 9.566623 5.773817 3.908777 4.416480 3.268514 11.695867 1.969872 4.659219 2.467012 3.868299 8.155734 8.024403 8.485409 10.287005 10.332890 6.091757 6.412723 10.120693 8.617155 11.888664 12.105908 12.373208 5.739667 2.263950 4.568498 0.000000 0.5381193 0.1518328 0.1329545 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= 262 262 262 262 262 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 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= 15576 NPrTT= 80752 LenC2= 13468 LenP2D= 43077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1107.84144736876 -1107.98611555831 -0.144668189551 -1108.11855399264 -0.132438434332 -1105.88233201834 2.236221974300 -1106.56904865436 -0.686716636021 -1108.11348175210 -1.544433097740 -1108.21980127045 -0.106319518354 -1108.26168150470 -0.041880234243 -1108.30836134843 -0.046679843732 -1108.30879173552 -0.000430387090 -1108.30907500244 -0.000283266924 -1108.30909807970 -0.000023077258 -1108.30910002728 -0.000001947581 -1108.30920665488 -0.000106627596 -1108.30920656344 0.000000091442 -1108.30920701324 -0.000000449805 -1108.30920716016 -0.000000146913 -1108.30920719258 -0.000000032423 -1108.30920719579 -0.000000003216 -1108.30920719595 -0.000000000158 -1108.30920719609 -0.000000000139 -1108.30920719605 0.000000000046 -1108.30920720 22 1.104604732346e+03 -6.711051431294e+03 2.437390816411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10460848e-01 5.39357762e-02 -5.45002766e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013570110 0.031018726 -0.009623509 0.036480093 -0.023095872 0.027008743 -0.024750533 -0.055476069 -0.023240152 0.007695966 0.063311539 0.015608844 -0.012760480 0.024434187 0.004979173 -0.009347749 -0.009590942 0.010238841 0.005179186 0.006340408 0.012119791 0.002980094 0.000241723 -0.005183006 0.001230261 -0.001038619 0.008615677 -0.007725278 -0.023002563 -0.013694280 -0.001027183 -0.001364266 -0.001372215 -0.000688634 0.024405799 0.008696017 -0.035493529 0.004817847 -0.009109123 -0.024245665 0.010699741 -0.005717135 0.022055261 -0.003109301 -0.002698756 0.004990997 0.044526141 0.017226459 -0.012772590 -0.045251730 -0.011644300 0.006946137 -0.011433501 -0.001851390 -0.006690763 0.018439792 0.004104399 0.001518177 -0.002543526 0.003404096 0.013874590 -0.005508725 0.000205787 -0.002514421 -0.012903066 -0.003727839 0.008099221 -0.014554636 -0.003003279 0.005542150 -0.004618034 -0.000728567 -0.000087191 -0.007904192 -0.003845659 -0.003926192 -0.005995221 0.002654605 -0.004857158 0.002557570 -0.002915670 -0.000287959 -0.003865375 -0.007740733 -0.003006981 0.005130415 -0.000501347 0.005904578 0.003889231 0.002768761 0.004012355 0.003970986 -0.002864888 0.000345538 -0.004467880 0.005621347 -0.001096047 -0.009930623 -0.012655542 -0.004606568 0.007294877 -0.000284531 -0.000828912 -0.003681174 0.003674718 -0.005755594 0.000401068 -0.006640163 -0.006829537 -0.002366156 -0.001168255 0.007229147 0.003281544 0.001636187 0.003991884 -0.004187801 -0.000615805 0.017653219 0.001127680 0.002262700 0.063311539 0.014484350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.33404741137 -1108.33418616002 -0.000138748648 -1108.33418494912 0.000001210905 -1108.33418670208 -0.000001752965 -1108.33432895545 -0.000142253370 -1108.33432794534 0.000001010113 -1108.33432927455 -0.000001329213 -1108.33432937782 -0.000000103270 -1108.33432947654 -0.000000098719 -1108.33432948075 -0.000000004204 -1108.33432948082 -0.000000000070 -1108.33432948092 -0.000000000102 -1108.33432948086 0.000000000060 -1108.33432948 13 1.103075143251e+03 -6.665631314610e+03 2.415651216572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808459 -18.769157 -18.757862 -18.752977 -18.752371 -9.993999 -9.991417 -9.990816 -9.990546 -9.977712 -9.950570 -9.935217 -9.934221 -9.934190 -9.931647 -9.931256 -9.931099 -9.925015 -9.922468 -9.917747 -9.914665 -9.913869 -9.904085 -9.901466 -0.991986 -0.951963 -0.946406 -0.945103 -0.939837 -0.803059 -0.790887 -0.769422 -0.728290 -0.703191 -0.699315 -0.696096 -0.668153 -0.648956 -0.618675 -0.600028 -0.582906 -0.565029 -0.543060 -0.527343 -0.524457 -0.498844 -0.479919 -0.470553 -0.462150 -0.441122 -0.437963 -0.432606 -0.429499 -0.420467 -0.409968 -0.401043 -0.391817 -0.387665 -0.381430 -0.377032 -0.371777 -0.366228 -0.365030 -0.358074 -0.354308 -0.347408 -0.346141 -0.341069 -0.339007 -0.333433 -0.328652 -0.316023 -0.314933 -0.306507 -0.301902 -0.299492 -0.281007 -0.248984 -0.241264 -0.237832 -0.233571 -0.217015 -0.212486 -0.200595 -0.197385 -0.136654 -0.096280 -0.067845 -0.052995 -0.000874 0.005324 0.021556 0.031714 0.039639 0.062570 0.079135 0.081788 0.097338 0.100307 0.111971 0.121245 0.124427 0.125489 0.130498 0.134919 0.140160 0.143793 0.145405 0.150963 0.156590 0.159654 0.163488 0.171332 0.178128 0.187736 0.191357 0.194943 0.198553 0.202252 0.211518 0.217852 0.219677 0.224975 0.231217 0.242047 0.247518 0.249585 0.253151 0.255552 0.260661 0.266504 0.275167 0.277924 0.283256 0.300650 0.301557 0.312814 0.318051 0.320283 0.323373 0.332247 0.334909 0.344589 0.349504 0.353051 0.355855 0.360602 0.364892 0.369335 0.370791 0.377039 0.381244 0.387450 0.396198 0.410886 0.419052 0.424601 0.425985 0.433016 0.435838 0.446506 0.451614 0.464352 0.468728 0.473684 0.478866 0.486380 0.491330 0.496849 0.509854 0.516576 0.522937 0.530710 0.539354 0.544923 0.547400 0.559466 0.569241 0.574544 0.581374 0.604551 0.610223 0.613063 0.632443 0.644570 0.662221 0.670597 0.687558 0.692765 0.704805 0.713838 0.724979 0.735471 0.772946 0.781994 0.799516 0.801098 0.819266 0.824432 0.843006 0.844705 0.856838 0.865904 0.872979 0.879258 0.889438 0.908356 0.925963 0.934999 0.940341 0.956793 0.963883 0.965495 0.983300 0.991669 1.003670 1.025185 1.036878 1.059358 1.065248 1.076396 1.084303 1.097842 1.118761 1.123983 1.125427 1.148480 1.159223 1.167499 1.175808 1.201125 1.203025 1.219279 1.221628 1.251502 1.266170 1.281101 1.308190 1.321005 1.411549 1.432761 1.497308 1.517937 1.683782 1.719177 1.733112 1.752943 1.803323 22.268502 22.403077 22.478573 22.530354 22.534054 22.560791 22.585469 22.611160 22.613905 22.627745 22.653513 22.668355 22.689584 22.698524 22.710508 22.716504 22.729030 22.774137 22.809452 41.505233 41.544131 41.562812 41.572812 41.576988 29.116250 29.117325 29.116854 29.116718 29.116602 15.955702 15.953639 15.954295 15.955671 15.960504 15.956631 15.952091 15.952075 15.952319 15.953933 15.951711 15.955539 15.953635 15.954733 15.953554 15.952906 15.955572 15.955894 15.955950 2.567654 2.548633 2.632101 2.622514 2.488541 1.606310 1.557652 1.522742 1.574636 1.529251 1.648405 1.776273 1.577470 1.475011 1.725897 1.564199 1.602489 1.587655 1.688393 1.608262 1.588264 1.475800 1.300839 1.522531 1.488625 1.510060 1.348080 1.371705 1.255888 1.291149 1.138380 1.225882 1.575850 1.223854 1.412179 1.325633 1.642304 1.762683 1.752804 1.615174 1.530221 1.648567 1.526826 1.506674 1.612291 1.778255 1.542572 2.126644 1.557142 1.741058 1.547807 1.588849 1.806451 1.575064 1.443706 1.582266 2.083072 1.785932 2.317413 2.352272 2.432614 1.931917 1.812064 1.760537 1.496388 1.877429 1.710382 1.524584 1.777178 1.651049 1.275835 1.472179 1.466637 1.195455 1.460304 1.267066 1.734732 1.348098 1.499640 1.331122 1.548236 1.355054 1.103173 1.652623 1.345463 1.430480 1.815723 1.539511 1.617988 1.543212 1.745724 1.673599 1.676844 1.455385 1.510871 1.492513 1.498428 1.748787 1.450413 1.472777 1.463842 1.564908 1.578134 1.412686 1.306614 1.646971 1.711966 1.667456 1.872478 2.017621 1.468465 1.461056 2.056900 2.009472 1.712732 2.031415 1.719162 1.607388 2.130446 1.847885 1.854729 1.990054 1.631368 2.076054 1.937357 1.640389 1.878337 1.796421 2.173989 1.825176 2.143123 2.229026 2.189413 1.927389 2.085811 1.880723 1.899139 2.050092 2.236494 2.120923 2.255526 1.922585 2.328625 2.484916 2.131900 2.684239 1.992051 2.289547 2.021226 2.189150 2.164149 2.384705 2.310305 2.278480 2.208481 2.308845 2.179237 3.134383 2.123155 2.268321 2.402479 2.420213 2.919716 2.243179 2.102034 2.327863 2.613092 2.455611 2.657825 2.585321 2.495853 2.565527 2.532125 2.459274 2.593767 2.582491 2.888899 2.631277 2.649053 2.855810 2.840711 2.660706 2.683041 2.793248 2.864608 2.874871 2.829987 2.829337 2.847031 2.780720 2.826875 2.913336 2.868438 2.759613 2.667772 2.796526 2.680845 2.804038 2.912805 2.726873 2.753671 2.763485 2.848330 2.967458 2.996376 2.836821 2.797264 2.863816 3.047542 3.097216 2.716434 2.817493 3.247094 3.074261 2.770539 2.952035 2.886507 3.013041 3.126550 5.152488 5.091608 5.181016 5.244112 5.204693 57.415243 57.412829 57.411751 57.406539 57.414086 57.410482 57.408327 57.393177 57.406923 57.408006 57.402370 57.393447 57.395745 57.384336 57.394305 57.393138 57.390377 57.386525 57.405238 105.845652 105.844246 105.843555 105.842004 105.841396 1.103075143251D+03 PT4856.300S 2017-07-17T04:12:16.000+02:00 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.432173 -0.180223 -0.150037 -0.131894 -0.365119 0.324617 -0.460925 -0.531152 -0.663249 0.219273 -0.526563 0.180659 0.179975 0.496661 -0.581141 -0.183447 -0.127698 0.346585 0.030300 -0.822249 0.246760 -0.417757 -0.460725 -0.205986 0.299438 0.250940 0.232118 0.233540 0.241129 0.251861 0.272488 0.273908 0.332061 0.235805 0.242571 0.232816 0.289080 0.227976 0.241668 0.358109 0.00000 -9.99400 -9.99142 -9.99082 -9.99055 -9.97771 -9.95057 -9.93522 -9.93422 -9.93419 -9.93165 -9.93126 -9.93110 -9.92501 -9.92247 -9.91775 -9.91466 -9.91387 -9.90408 -9.90147 -0.99199 -0.95196 -0.94641 -0.94510 -0.93984 -0.80306 -0.79089 -0.76942 -0.72829 -0.70319 -0.69932 -0.69610 -0.66815 -0.64896 -0.61867 -0.60003 -0.58291 -0.56503 -0.54306 -0.52734 -0.52446 -0.49884 -0.47992 -0.47055 -0.46215 -0.44112 -0.43796 -0.43261 -0.42950 -0.42047 -0.40997 -0.40104 -0.39182 -0.38766 -0.38143 -0.37703 -0.37178 -0.36623 -0.36503 -0.35807 -0.35431 -0.34741 -0.34614 -0.34107 -0.33901 -0.33343 -0.32865 -0.31602 -0.31493 -0.30651 -0.30190 -0.29949 -0.28101 -0.24898 -0.24126 -0.23783 -0.23357 -0.21702 -0.21249 -0.20060 -0.19739 -0.13665 -0.09628 -0.06784 -0.05299 -0.00087 0.00532 0.02156 0.03171 0.03964 0.06257 0.07913 0.08179 0.09734 0.10031 0.11197 0.12125 0.12443 0.12549 0.13050 0.13492 0.14016 0.14379 0.14540 0.15096 0.15659 0.15965 0.16349 0.17133 0.17813 0.18774 0.19136 0.19494 0.19855 0.20225 0.21152 0.21785 0.21968 0.22497 0.23122 0.24205 0.24752 0.24958 0.25315 0.25555 0.26066 0.26650 0.27517 0.27792 0.28326 0.30065 0.30156 0.31281 0.31805 0.32028 0.32337 0.33225 0.33491 0.34459 0.34950 0.35305 0.35586 0.36060 0.36489 0.36934 0.37079 0.37704 0.38124 0.38745 0.39620 0.41089 0.41905 0.42460 0.42598 0.43302 0.43584 0.44651 0.45161 0.46435 0.46873 0.47368 0.47887 0.48638 0.49133 0.49685 0.50985 0.51658 0.52294 0.53071 0.53935 0.54492 0.54740 0.55947 0.56924 0.57454 0.58137 0.60455 0.61022 0.61306 0.63244 0.64457 0.66222 0.67060 0.68756 0.69277 0.70480 0.71384 0.72498 0.73547 0.77295 0.78199 0.79952 0.80110 0.81927 0.82443 0.84301 0.84471 0.85684 0.86590 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0.78656 -0.04424 0.04497 0.17076 1.17435 0.81398 0.75198 0.57043 0.91208 0.94109 0.76698 0.07716 0.19702 0.21530 1.17434 0.81409 0.74712 0.54961 0.91910 0.90252 0.80854 0.15179 0.09075 0.25718 1.17442 0.81409 0.75773 0.52941 0.93115 0.91539 0.75556 0.05341 0.06598 0.20642 0.50188 0.18819 0.51336 0.24505 0.51283 0.26013 0.50640 0.26111 0.50890 0.25171 0.50722 0.23991 0.50510 0.22245 0.51018 0.22583 0.48853 0.17836 0.50500 0.25729 0.50969 0.24750 0.50539 0.26063 0.50940 0.19684 0.51251 0.26339 0.51481 0.24547 0.48407 0.15672 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.446670 -0.202288 -0.190027 -0.159607 -0.375213 0.300208 -0.477234 -0.508207 -0.645296 0.246336 -0.525508 0.191681 0.186942 0.481168 -0.538671 -0.211598 -0.123180 0.358688 0.100189 -0.817900 0.191020 -0.420371 -0.415042 -0.203557 0.309924 0.241587 0.227046 0.232496 0.239387 0.252879 0.272445 0.263989 0.333108 0.237703 0.242806 0.233977 0.293761 0.224100 0.239717 0.359215 0.00000 -5.64931513e-01 -1.19460364e-01 -3.86232278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4359 -0.3036 -0.9817 1.7657 -77.9247 -154.3749 -140.7288 -8.4256 3.4821 3.7587 46.4181 -30.0321 -16.3860 -8.4256 3.4821 3.7587 126.2510 -28.7657 -9.3658 7.8939 -29.3662 32.2897 -3.1123 0.0053 3.8088 -6.4167 -6002.0787 -1966.4326 -660.2758 121.1546 147.6155 -109.8243 -15.7116 35.7839 3.6778 -1625.0855 -1467.6554 -475.5017 41.7098 -51.0634 55.5801 0 -1108.3343295 6.056E-9 8.238E-5 34.5107094,-22.328135,-12.1825744,-6.2642181,2.5888565,2.794485 C01 [X(C19H16O5)] -0.5649315 -0.1194604 -0.3862323 @ -0.000019830 0.000138660 0.000142679 0.000162785 -0.000065091 0.000072363 0.000023771 0.000125001 0.000002210 -0.000014196 0.000052637 -0.000005249 -0.000225118 0.000055009 -0.000017740 0.000078186 0.000019655 -0.000131748 -0.000068546 -0.000038775 0.000186371 0.000015695 -0.000026716 -0.000035920 -0.000070037 -0.000115799 0.000069543 0.000081559 0.000173146 -0.000009459 -0.000018422 0.000076820 -0.000054979 -0.000088820 -0.000119573 -0.000042574 -0.000236592 0.000028286 -0.000002038 -0.000027394 -0.000004155 0.000028509 0.000075203 0.000163462 -0.000204230 -0.000177875 -0.000271524 -0.000085691 -0.000014188 0.000139484 0.000054294 0.000165531 0.000098246 0.000020845 0.000076620 -0.000080275 -0.000009348 -0.000014076 -0.000083715 0.000000433 0.000076992 -0.000066022 0.000013708 -0.000053085 -0.000029366 -0.000019281 -0.000008506 -0.000177477 -0.000087001 0.000045516 0.000115222 0.000057531 0.000009591 -0.000094108 -0.000002918 -0.000030526 -0.000038716 0.000076550 -0.000010230 -0.000014433 -0.000031148 0.000019491 0.000018097 -0.000036670 -0.000040184 0.000066100 0.000010417 0.000017614 -0.000003167 0.000030152 0.000028773 0.000006912 0.000010115 0.000030630 -0.000061739 0.000076188 0.000026661 -0.000102900 -0.000114245 -0.000011827 0.000044939 0.000006875 0.000018227 -0.000032305 0.000017689 0.000004997 0.000041405 -0.000021606 -0.000059931 0.000002337 -0.000002478 0.000035347 0.000050376 0.000015976 0.000028987 -0.000001699 -0.000012859 0.000167208 0.000011762 0.000034730 308.2002999999998 AuxInfo=1/0/N:20,24,22,23,11,8,15,9,14,18,12,21,13,19,10,7,17,16,6,5,2,4,3,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1OCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s10s11;s2s7;s9;s13s14;s3s10;s4s12;s16;s17s18;s14;s5s19;s18;s21;s22s23;s7;s8;s8;s9;s9;s11;s11;s15;s1;s20;s20;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000130757 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:20,24,22,23,11,8,15,9,14,18,12,21,13,19,10,7,17,16,6,5,2,4,3,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1OCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s10s11;s2s7;s9;s13s14;s3s10;s4s12;s16;s17s18;s14;s5s19;s18;s21;s22s23;s7;s8;s8;s9;s9;s11;s11;s15;s1;s20;s20;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9145.inp" -scrdir="/scratch/" chk=000130757-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 000130757 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000081 0.019119 0.004223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.102238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2038.5706143450 272 640 272 85 85 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 0 308.2002999999998 AuxInfo=1/0/N:20,24,22,23,11,8,15,9,14,18,12,21,13,19,10,7,17,16,6,5,2,4,3,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1OCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s10s11;s2s7;s9;s13s14;s3s10;s4s12;s16;s17s18;s14;s5s19;s18;s21;s22s23;s7;s8;s8;s9;s9;s11;s11;s15;s1;s20;s20;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.913195 0.000000 4.527244 3.292976 0.000000 5.086134 5.677786 5.457128 0.000000 7.300307 6.911713 6.104266 2.696297 0.000000 1.481894 3.696521 4.245237 5.087664 7.310153 0.000000 2.491591 2.466189 2.827808 4.919433 6.702732 1.550347 0.000000 2.388638 4.033999 5.119676 4.311846 6.784553 1.542838 2.525485 0.000000 2.462905 4.221396 5.175376 6.590965 8.824632 1.546483 2.543591 2.578635 0.000000 3.018555 2.794825 2.394773 3.640019 5.209000 2.542664 1.514210 2.908387 3.899244 0.000000 2.857259 4.374224 4.909247 2.787120 5.333486 2.555301 2.994001 1.543736 3.945539 2.530227 0.000000 3.199290 3.676584 3.629828 2.390195 4.421305 2.899979 2.529260 2.567341 4.405246 1.373896 1.512462 0.000000 3.875732 1.265021 3.405405 5.685003 7.311654 2.574606 1.559126 3.155489 2.959471 2.515441 3.833090 3.430415 0.000000 3.838383 3.642499 5.432497 7.214929 9.307809 2.579228 2.947639 3.273671 1.519627 4.365480 4.667749 4.992894 2.502375 0.000000 4.323520 2.393999 4.716627 6.830119 8.659269 2.917338 2.588321 3.488975 2.515637 3.842841 4.608342 4.604683 1.475006 1.369795 0.000000 4.145897 3.128196 1.275323 4.194924 4.979442 3.852675 2.549981 4.388053 5.064039 1.481074 3.892185 2.486421 3.270267 5.413109 4.706215 0.000000 4.487805 4.646999 4.192965 1.272608 2.924672 4.389696 3.920850 3.929126 5.906789 2.512270 2.559319 1.504680 4.704652 6.468325 5.973790 2.926262 0.000000 5.250286 4.136599 2.417463 3.701760 3.724049 5.079530 3.917990 5.305877 6.414413 2.558486 4.423078 2.913467 4.532120 6.770800 6.001739 1.497661 2.525623 0.000000 5.393765 4.785662 3.698754 2.435014 2.437769 5.294642 4.442835 5.132950 6.763077 2.932997 3.926172 2.572379 5.115421 7.213296 6.532968 2.542466 1.492657 1.430494 0.000000 5.037257 4.915901 6.867263 8.574037 10.742720 3.924721 4.453688 4.449366 2.578588 5.870863 5.941269 6.432026 3.899503 1.509695 2.523377 6.911968 7.904772 8.271868 8.699374 0.000000 6.741961 6.000558 4.860800 2.969510 1.392564 6.702145 5.867436 6.437472 8.181914 4.360519 5.123148 3.904882 6.461937 8.611666 7.884095 3.831627 2.566123 2.446871 1.429462 10.088326 0.000000 6.466774 4.923537 2.826324 4.908733 4.227193 6.316250 5.029944 6.664645 7.554935 3.829906 5.833055 4.322124 5.493219 7.819476 6.954504 2.491864 3.833689 1.411107 2.480972 9.298980 2.834671 0.000000 7.726878 6.559775 5.066368 4.385955 2.437872 7.680266 6.657067 7.596503 9.101535 5.204569 6.381347 5.042316 7.162754 9.454824 8.626314 4.309556 3.859729 2.812497 2.473447 10.943059 1.420905 2.438919 0.000000 7.610898 6.101285 4.234919 5.181498 3.725412 7.518076 6.310024 7.695055 8.830052 4.995973 6.679140 5.211308 6.752024 9.108528 8.221974 3.794255 4.353465 2.440465 2.861425 10.591893 2.456866 1.410418 1.406912 0.000000 2.726838 2.951572 2.401593 5.698264 7.266251 2.195418 1.113233 3.492043 2.817867 2.140131 3.953898 3.354207 2.133298 3.271206 2.997076 2.621305 4.616647 4.107286 4.897672 4.693272 6.296696 5.012342 6.915584 6.375315 0.000000 3.359922 3.561376 5.370804 4.706425 7.057557 2.167516 2.771053 1.105471 2.816926 3.248346 2.190305 3.010523 2.806118 2.963127 2.956308 4.665642 4.307322 5.570917 5.432500 4.054022 6.704326 6.882396 7.827271 7.905636 3.815809 0.000000 2.621273 5.073661 6.114073 4.889562 7.498557 2.169465 3.482914 1.105090 2.786731 3.935637 2.175656 3.479154 4.123095 3.646579 4.184317 5.408157 4.723529 6.298295 6.029094 4.545717 7.281986 7.673376 8.500854 8.671711 4.331677 1.783349 0.000000 2.599144 4.702776 5.104311 7.219650 9.329475 2.174441 2.885714 3.504529 1.112688 4.277028 4.709388 4.976849 3.462035 2.143901 3.082824 5.226712 6.445885 6.650478 7.160242 2.984107 8.585959 7.680693 9.403899 9.008443 2.716220 3.866853 3.703537 0.000000 2.759147 5.170723 6.185625 6.935088 9.344671 2.177609 3.495681 2.734527 1.107015 4.703156 4.178758 4.957751 3.932642 2.169927 3.359101 5.972992 6.426194 7.248749 7.441507 2.698842 8.833195 8.457691 9.848862 9.685348 3.850424 3.035926 2.484768 1.768361 0.000000 3.921959 4.792683 5.701083 2.550755 5.133595 3.502933 3.886322 2.196995 4.758764 3.329253 1.105054 2.150695 4.433011 5.291248 5.147059 4.593367 2.715134 4.888280 4.151027 6.464579 5.159238 6.277008 6.492255 6.965942 4.916007 2.446016 2.629967 5.631036 4.893163 0.000000 2.698082 5.343262 5.370391 2.844144 5.439930 2.967590 3.629439 2.179805 4.339858 3.137847 1.107464 2.117627 4.719425 5.327213 5.456378 4.380874 2.852375 4.825066 4.236059 6.550804 5.341301 6.215635 6.627171 6.997235 4.417699 3.076766 2.391275 4.969438 4.422200 1.757884 0.000000 5.417875 2.613893 5.349671 7.561170 9.251173 3.998347 3.563849 4.413566 3.524251 4.682295 5.483944 5.435038 2.184814 2.153271 1.096269 5.400676 6.710217 6.615604 7.179738 2.766954 8.465924 7.460397 9.135215 8.691366 3.923683 3.703505 5.086488 4.046431 4.268562 5.888996 6.403763 0.000000 0.991612 5.067909 4.200499 5.697119 7.685879 2.033648 2.615380 3.263831 2.709204 3.239484 3.701743 3.732430 4.042130 4.047886 4.509727 4.080816 4.961258 5.277450 5.641917 5.231565 6.989890 6.354826 7.833993 7.562371 2.422710 4.136839 3.568023 2.433657 3.173784 4.795607 3.554222 5.593605 0.000000 5.204742 5.547295 7.581041 8.601219 10.921753 4.158488 4.966445 4.365202 2.884024 6.285816 5.896914 6.629326 4.524854 2.165224 3.235058 7.472560 8.081630 8.764466 9.028620 1.107922 10.396193 9.887134 11.356732 11.130307 5.364216 3.954392 4.223506 3.481764 2.590222 6.305948 6.450070 3.503940 5.559746 0.000000 5.964803 4.942415 7.222870 9.136424 11.179465 4.740347 5.011847 5.189716 3.529038 6.386632 6.621369 7.005083 4.137200 2.179882 2.663095 7.322468 8.430475 8.652942 9.135551 1.102355 10.491318 9.599333 11.280393 10.880629 5.247565 4.614470 5.392299 3.916504 3.764456 7.058609 7.340933 2.444857 6.138902 1.792617 0.000000 5.206546 5.628321 7.171255 9.247040 11.415268 4.328451 4.903187 5.094613 2.821642 6.388642 6.583618 7.040754 4.554211 2.165586 3.273701 7.354264 8.538406 8.780085 9.293335 1.107957 10.707908 9.761141 11.522757 11.098964 4.921436 4.888083 5.116235 2.824940 2.876368 7.218273 7.071892 3.580526 5.237981 1.773140 1.792034 0.000000 6.652052 4.867464 2.463365 5.837727 5.320121 6.464088 5.069816 7.027512 7.550264 4.123827 6.398089 4.900359 5.442666 7.736568 6.845428 2.655495 4.682599 2.157162 3.455478 9.175981 3.927558 1.093342 3.441889 2.193823 4.843104 7.219051 8.055457 7.553004 8.526155 6.946059 6.814157 7.300208 6.400325 9.866707 9.427055 9.560370 0.000000 8.748780 7.578033 6.141009 5.066288 2.669559 8.730574 7.740225 8.573979 10.168351 6.276406 7.297328 6.026201 8.221580 10.519975 9.678606 5.407680 4.743523 3.910655 3.463185 12.002400 2.180741 3.434579 1.098165 2.174781 8.012897 8.793728 9.447463 10.487180 10.891783 7.316807 7.499977 10.159469 8.874454 12.393535 12.327186 12.601172 4.354832 0.000000 8.565387 6.862352 4.895093 6.258018 4.604231 8.474967 7.204105 8.727316 9.732884 5.966145 7.754723 6.274674 7.577638 9.961378 9.030573 4.670043 5.448128 3.435836 3.956060 11.428085 3.445417 2.179272 2.168802 1.094667 7.171945 8.915868 9.718115 9.850478 10.627181 8.051830 8.073644 9.441121 8.444831 12.022045 11.670372 11.905458 2.541279 2.498064 0.000000 8.262949 7.724709 6.829388 3.655330 0.992114 8.287197 7.631965 7.773426 9.798875 6.129759 6.322950 5.399958 8.200609 10.257874 9.566623 5.773818 3.908777 4.416481 3.268514 11.695867 1.969872 4.659219 2.467012 3.868299 8.155734 8.024404 8.485409 10.287005 10.332890 6.091757 6.412723 10.120693 8.617155 11.888664 12.105908 12.373208 5.739668 2.263950 4.568499 0.000000 C19H16O5 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 0 308.2002999999998 AuxInfo=1/0/N:20,24,22,23,11,8,15,9,14,18,12,21,13,19,10,7,17,16,6,5,2,4,3,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1OCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s10s11;s2s7;s9;s13s14;s3s10;s4s12;s16;s17s18;s14;s5s19;s18;s21;s22s23;s7;s8;s8;s9;s9;s11;s11;s15;s1;s20;s20;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5381193 0.1518328 0.1329545 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= 15576 NPrTT= 80752 LenC2= 13468 LenP2D= 43077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1107.87730206927 -1108.01017953453 -0.132877465261 -1108.13029194379 -0.120112409263 -1107.35711406095 0.773177882843 -1108.27763566513 -0.920521604186 -1108.33070890174 -0.053073236611 -1108.33325642633 -0.002547524582 -1108.33416960780 -0.000913181472 -1108.33418202574 -0.000012417945 -1108.33420278750 -0.000020761753 -1108.33432452357 -0.000121736075 -1108.33432387901 0.000000644560 -1108.33432496489 -0.000001085879 -1108.33432495808 0.000000006806 -1108.33432507303 -0.000000114945 -1108.33432507829 -0.000000005258 -1108.33432507928 -0.000000000994 -1108.33432507933 -0.000000000053 -1108.33432507932 0.000000000013 -1108.33432508 19 1.103075179563e+03 -6.665631339330e+03 2.415651220343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447790. 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= 37128 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= 1.59D-14 1.00D-09 XBig12= 8.72D+02 1.81D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 5.25D+02 3.21D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.40D+00 1.30D-01. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.55D-03 2.16D-03. 94 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D-07 4.65D-05. 15 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.26D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 7.72D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.600 11.530 222.559 16.619 -12.017 137.729 555.645 0.430 608.034 83.750 -67.469 274.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4746.100S 2017-07-17T04:32:18.000+02:00 -18.80846 -18.76916 -18.75786 -18.75298 -18.75237 -9.99400 -9.99142 -9.99082 -9.99055 -9.97771 -9.95057 -9.93522 -9.93422 -9.93419 -9.93165 -9.93125 -9.93110 -9.92501 -9.92247 -9.91775 -9.91467 -9.91387 -9.90409 -9.90147 -0.99199 -0.95196 -0.94641 -0.94510 -0.93984 -0.80306 -0.79089 -0.76942 -0.72829 -0.70319 -0.69932 -0.69610 -0.66815 -0.64896 -0.61867 -0.60003 -0.58291 -0.56503 -0.54306 -0.52734 -0.52446 -0.49884 -0.47992 -0.47055 -0.46215 -0.44112 -0.43796 -0.43261 -0.42950 -0.42047 -0.40997 -0.40104 -0.39182 -0.38767 -0.38143 -0.37703 -0.37178 -0.36623 -0.36503 -0.35807 -0.35431 -0.34741 -0.34614 -0.34107 -0.33901 -0.33343 -0.32865 -0.31602 -0.31493 -0.30651 -0.30190 -0.29949 -0.28101 -0.24898 -0.24127 -0.23783 -0.23357 -0.21702 -0.21249 -0.20059 -0.19739 -0.13665 -0.09628 -0.06784 -0.05299 -0.00087 0.00532 0.02156 0.03172 0.03964 0.06257 0.07914 0.08179 0.09734 0.10031 0.11197 0.12125 0.12443 0.12549 0.13050 0.13492 0.14016 0.14379 0.14541 0.15096 0.15659 0.15966 0.16349 0.17134 0.17813 0.18774 0.19136 0.19494 0.19855 0.20225 0.21152 0.21785 0.21968 0.22497 0.23122 0.24205 0.24752 0.24958 0.25315 0.25556 0.26066 0.26651 0.27517 0.27792 0.28326 0.30064 0.30156 0.31282 0.31805 0.32028 0.32337 0.33224 0.33491 0.34459 0.34951 0.35306 0.35586 0.36060 0.36490 0.36933 0.37080 0.37704 0.38124 0.38745 0.39619 0.41089 0.41905 0.42460 0.42599 0.43302 0.43584 0.44651 0.45161 0.46435 0.46873 0.47368 0.47887 0.48639 0.49133 0.49685 0.50986 0.51658 0.52294 0.53072 0.53936 0.54492 0.54740 0.55947 0.56924 0.57455 0.58137 0.60455 0.61022 0.61306 0.63245 0.64457 0.66222 0.67060 0.68756 0.69276 0.70481 0.71383 0.72498 0.73547 0.77294 0.78199 0.79952 0.80110 0.81927 0.82443 0.84301 0.84471 0.85684 0.86591 0.87298 0.87925 0.88944 0.90836 0.92596 0.93500 0.94034 0.95679 0.96388 0.96550 0.98331 0.99167 1.00367 1.02518 1.03688 1.05936 1.06525 1.07639 1.08431 1.09785 1.11876 1.12398 1.12542 1.14848 1.15922 1.16751 1.17580 1.20112 1.20303 1.21928 1.22163 1.25151 1.26617 1.28110 1.30819 1.32100 1.41155 1.43276 1.49732 1.51794 1.68378 1.71918 1.73311 1.75294 1.80332 22.26850 22.40308 22.47857 22.53035 22.53405 22.56079 22.58547 22.61116 22.61390 22.62774 22.65351 22.66836 22.68958 22.69852 22.71051 22.71650 22.72903 22.77414 22.80945 41.50523 41.54413 41.56281 41.57281 41.57699 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.446679 -0.202295 -0.190012 -0.159598 -0.375214 0.300236 -0.477183 -0.508253 -0.645317 0.246436 -0.525514 0.191688 0.186922 0.481178 -0.538720 -0.211647 -0.123216 0.358668 0.100184 -0.817905 0.191055 -0.420361 -0.415060 -0.203560 0.309895 0.241603 0.227054 0.232494 0.239393 0.252881 0.272444 0.264009 0.333104 0.237706 0.242809 0.233980 0.293758 0.224103 0.239718 0.359213 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 21 22 23 24 O O O O O C C C C C C C C C C C C C C C C C C C -0.113575 -0.202295 -0.190012 -0.159598 -0.016001 0.300236 -0.167288 -0.039595 -0.173430 0.246436 -0.000189 0.191688 0.186922 0.481178 -0.274711 -0.211647 -0.123216 0.358668 0.100184 -0.103410 0.191055 -0.126603 -0.190957 0.036158 0.00000 5.68229601e-01 -1.27833256e-01 3.78509703e-01 3.19599715e+02 1.15295674e+01 2.22559323e+02 1.66189342e+01 -1.20172082e+01 1.37728914e+02 -6.3927 -0.0009 -0.0006 -0.0006 4.9390 10.7833 30.0305 47.1829 55.9740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9594 47.1822 55.9711 67.8200 90.2306 119.1622 138.8387 148.8525 171.6203 178.6295 187.8515 200.5930 231.1052 256.8234 273.0769 295.4682 296.6163 316.2840 342.2904 361.1777 369.8547 380.2859 406.8392 413.2559 419.1929 435.4786 452.9830 470.3047 474.5580 497.8395 517.4714 532.3502 542.6174 570.1178 582.8590 597.4507 624.2391 676.2189 690.8958 725.7091 752.0900 763.7918 780.0988 796.7404 831.6704 849.0873 857.7743 877.4636 887.1804 907.4101 914.0486 920.8855 930.9769 984.8561 988.9266 1000.9175 1014.3032 1038.5660 1051.4312 1064.0488 1069.7177 1097.6205 1135.8781 1147.0511 1150.5695 1152.9777 1168.9047 1177.0916 1196.8688 1206.3742 1215.7504 1237.0626 1241.5293 1259.7176 1278.5946 1281.7233 1301.1347 1321.5941 1334.6906 1351.9261 1371.0923 1376.6661 1394.3958 1401.2616 1430.1722 1436.5313 1443.5790 1458.1407 1462.1862 1463.5189 1468.1845 1525.2631 1540.2680 1579.0966 1594.4989 1601.7167 1643.3295 1650.1156 2942.4615 2943.6246 2967.5010 2996.1571 3006.8170 3021.8991 3039.1517 3048.5786 3068.0309 3095.2744 3114.4259 3140.3638 3153.6984 3175.6711 3536.2539 3547.1935 6.2097 5.3072 6.2135 6.8544 6.3219 4.7645 2.0646 2.4047 4.9943 2.4477 2.9675 3.0114 4.5599 3.7450 2.5650 2.0134 1.9585 4.0048 5.5535 5.1339 6.0094 6.3061 3.7590 2.1321 1.8372 3.0025 7.1013 4.2215 3.9700 3.8852 5.1976 5.8800 5.1661 5.5106 4.1643 5.7158 4.1336 3.5713 4.3164 5.3531 3.0937 3.7129 2.3780 2.3801 2.6328 2.9927 4.6757 3.2174 3.0494 1.6433 1.9000 2.6965 2.6859 2.7802 1.3679 1.6881 1.9150 1.9205 4.4817 2.3369 2.3063 1.8614 1.8142 2.0804 2.3478 2.0367 1.2010 1.1942 1.4248 1.4624 1.4185 2.2966 1.9338 2.5628 3.7750 1.7664 1.9791 1.7405 1.9615 2.4531 2.2976 2.4087 1.2438 7.8012 1.1028 1.0934 2.7933 1.0524 1.0764 1.0897 3.1555 10.4230 10.0595 10.4023 7.0145 7.1024 8.6449 6.4949 1.0686 1.0779 1.0383 1.0631 1.0618 1.0921 1.0957 1.0945 1.1025 1.0986 1.0894 1.0924 1.0915 1.0971 1.0656 1.0659 0.0033 0.0070 0.0115 0.0186 0.0303 0.0399 0.0234 0.0314 0.0867 0.0460 0.0617 0.0714 0.1435 0.1455 0.1127 0.1036 0.1015 0.2360 0.3834 0.3946 0.4843 0.5373 0.3666 0.2145 0.1902 0.3355 0.8585 0.5501 0.5268 0.5673 0.8200 0.9818 0.8962 1.0553 0.8335 1.2021 0.9490 0.9622 1.2139 1.6610 1.0310 1.2762 0.8526 0.8902 1.0729 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