Gaussian 09 GINC-KIMIK2024 CBGUSER 000132698 EM64L-G09RevD.01 13-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 248.19139999999987 0 1 AuxInfo=1/0/N:10,11,12,19,20,17,18,15,16,13,14,8,9,5,6,7,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1CCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s2s3s4;s5;s6s8;s4;s4;s4;s5;s6;s8;s9;s13;s14;s15s17;s16s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5001.inp" -scrdir="/scratch/" chk=000132698.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 000132698 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 16 16 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 1 1 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 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 0 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 32 7 5 6 7 7 10 11 12 8 13 9 14 9 15 16 21 22 23 24 25 26 27 28 29 17 30 18 31 19 33 20 34 19 35 20 36 37 38 1.4147 0.9718 1.2332 1.5196 1.5217 1.4972 1.541 1.5335 1.534 1.5386 1.4138 1.386 1.4139 1.3859 1.4477 1.3854 1.3854 1.0889 1.0944 1.0982 1.0916 1.095 1.0975 1.0963 1.0964 1.0958 1.3958 1.0813 1.396 1.0831 1.3979 1.085 1.3978 1.0849 1.4048 1.0868 1.4045 1.0867 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 5 5 6 7 7 7 10 10 11 3 3 8 3 3 9 2 2 3 5 5 9 6 6 8 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 17 6 6 18 8 8 19 9 9 20 13 13 19 14 14 20 15 15 17 16 16 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 5 6 7 6 7 7 10 11 12 11 12 12 8 13 13 9 14 14 3 4 4 9 15 15 8 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 18 31 31 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 109.5008 111.8959 109.7658 108.1366 101.8697 112.6227 112.4984 108.8644 110.7947 109.4275 110.1758 109.025 108.5278 110.2476 128.5338 121.2178 110.1786 128.6124 121.209 119.6554 121.874 118.462 108.8516 120.5915 130.5568 108.8525 120.5964 130.5511 116.4736 110.9552 109.4886 108.5361 104.6572 106.0757 115.2775 111.0316 110.19 108.0649 105.005 106.7855 111.158 111.2409 111.5312 107.4194 107.7161 107.5778 118.1459 122.1459 119.7024 118.1509 121.6593 120.189 118.3516 121.623 120.0253 118.3423 121.624 120.0336 120.7885 119.7187 119.4925 120.7856 119.7033 119.5111 120.9043 119.6307 119.465 120.9158 119.6197 119.4646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 10 10 11 11 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 3 3 13 13 3 3 8 8 3 3 14 14 3 3 9 9 5 5 15 15 5 5 9 9 6 6 8 8 5 5 30 30 6 6 31 31 8 8 33 33 9 9 34 34 13 13 35 35 14 14 36 36 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 6 7 8 13 8 13 8 13 9 14 9 14 9 14 2 4 2 4 2 4 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 15 9 15 17 30 17 30 8 16 8 16 18 31 18 31 6 16 6 16 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 38 11.6886 124.0212 -112.9146 117.0879 -63.2386 -0.0997 179.5738 -120.8434 58.8301 -118.6264 61.4579 0.0887 -179.827 120.9191 -58.9966 -176.8771 4.1685 58.9543 -120.0 -55.4886 125.5571 -118.9273 60.0027 119.7651 -61.3049 0.137 179.067 -73.5781 51.2429 167.991 48.1069 172.9279 -70.324 167.1063 -68.0727 48.6754 77.719 -45.5775 -163.6798 -42.8124 -166.1088 75.7888 -162.1149 74.5887 -43.5136 60.7536 -58.9054 -179.0163 179.7185 60.0594 -60.0514 -60.2596 -179.9186 59.9705 0.0771 179.9385 -179.6243 0.2371 -179.8592 1.0196 -0.2173 -179.3386 -0.0484 -179.986 179.8745 -0.063 179.9748 -0.3609 0.0673 179.7316 -0.0177 179.9116 -179.8607 0.0686 -0.0981 179.9699 179.7292 -0.2028 0.0177 179.9991 -179.9046 0.0768 0.0688 -179.7506 179.2122 -0.6072 -0.029 179.9034 -179.6984 0.234 -0.0491 179.9757 179.8841 -0.0912 0.0203 -179.9876 -179.9614 0.0307 0.0647 -179.9599 179.8846 -0.1401 -0.0149 179.993 -179.9473 0.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11253 LenP2D= 36977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.90D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00195 0.00281 0.00332 0.00380 0.00867 0.01317 0.01507 0.01697 0.01745 0.01846 0.01968 0.02065 0.02068 0.02095 0.02096 0.02101 0.02107 0.02181 0.02203 0.02203 0.02209 0.02217 0.02222 0.03135 0.04961 0.05029 0.05267 0.05429 0.05468 0.05591 0.05748 0.05777 0.06083 0.06960 0.07715 0.10961 0.12412 0.14714 0.15212 0.15652 0.15901 0.15945 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16032 0.16049 0.16062 0.16083 0.16223 0.16544 0.17144 0.21313 0.21991 0.22003 0.22577 0.22721 0.24238 0.24523 0.24843 0.25448 0.28076 0.28740 0.28844 0.29420 0.29645 0.30740 0.32474 0.33901 0.34042 0.34061 0.34139 0.34161 0.34246 0.34362 0.34733 0.35160 0.35172 0.35180 0.35192 0.35275 0.35407 0.35441 0.35656 0.35884 0.37316 0.37562 0.40315 0.41578 0.42714 0.42777 0.43737 0.44021 0.45188 0.45838 0.46479 0.47296 0.47333 0.47740 0.51467 0.53562 0.89534 RFO step: Lambda=-5.05951362D-09. 1 2 0.00032828 0.00000012 0.00000012 0.00000006 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 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 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 2.78962 1.87322 2.37562 2.91099 2.91050 2.98009 2.92837 2.94630 2.94674 2.92873 2.69049 2.65075 2.69051 2.65080 2.79528 2.66388 2.66383 2.08026 2.09060 2.09009 2.08030 2.09069 2.09019 2.08551 2.08534 2.08978 2.68104 2.06932 2.68106 2.06941 2.67642 2.07026 2.67646 2.07031 2.67674 2.07032 2.67673 2.07035 2.07078 2.07076 1.87506 1.96032 1.96115 1.91947 1.77608 1.92144 1.92121 1.91836 1.91866 1.89253 1.92337 1.90566 1.90489 1.92696 2.24079 2.11544 1.92694 2.24121 2.11504 2.02247 2.11704 2.14368 1.89628 2.09860 2.28791 1.89651 2.09894 2.28734 1.94259 1.93411 1.89794 1.90930 1.89906 1.87939 1.94402 1.93432 1.89747 1.90825 1.89908 1.87920 1.94392 1.94302 1.90699 1.87341 1.89741 1.89790 2.06953 2.10953 2.10412 2.06964 2.10948 2.10405 2.07225 2.11273 2.09821 2.07223 2.11268 2.09827 2.10226 2.09175 2.08916 2.10244 2.09163 2.08910 2.10822 2.08885 2.08611 2.10798 2.08902 2.08618 -0.99289 0.99727 -3.13926 2.15767 -0.98352 0.05677 -3.08442 -1.98025 1.16175 -2.15733 0.98350 -0.05702 3.08381 1.98017 -1.16218 -3.13907 0.00229 0.97506 -2.16676 -0.96912 2.17224 -2.08108 1.06075 2.08208 -1.05928 0.00087 -3.14048 -1.05768 1.07120 3.13371 1.05952 -3.09478 -1.03226 -3.13159 -1.00271 1.05980 1.06997 -1.05871 -3.12083 -1.04706 3.10744 1.04533 -3.13959 1.01491 -1.04720 1.04823 -1.04202 -3.13851 3.13815 1.04791 -1.04859 -1.04161 -3.13186 1.05483 -0.03756 3.13084 3.10367 -0.01112 -3.13846 0.00730 0.00357 -3.13385 0.03819 -3.13049 -3.10270 0.01180 3.13813 -0.00817 -0.00430 3.13258 -0.00039 -3.11095 3.11048 -0.00009 0.00741 -3.13551 -3.10049 0.03978 -0.00759 3.13528 3.09997 -0.04035 0.00742 -3.13895 -3.13833 -0.00152 -0.00712 3.13919 3.13916 0.00229 0.00353 -3.14137 -3.13676 0.00153 -0.00377 3.14109 3.13655 -0.00178 -0.01109 3.13380 3.13527 -0.00302 0.01128 -3.13357 -3.13503 0.00331 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 2.78964 1.87322 2.37564 2.91100 2.91049 2.98003 2.92842 2.94629 2.94672 2.92876 2.69051 2.65077 2.69050 2.65080 2.79530 2.66389 2.66384 2.08027 2.09061 2.09009 2.08031 2.09069 2.09019 2.08549 2.08536 2.08978 2.68105 2.06932 2.68107 2.06942 2.67643 2.07027 2.67646 2.07031 2.67674 2.07033 2.67674 2.07035 2.07078 2.07077 1.87500 1.96033 1.96113 1.91940 1.77609 1.92153 1.92119 1.91836 1.91858 1.89251 1.92340 1.90569 1.90491 1.92694 2.24085 2.11540 1.92695 2.24119 2.11505 2.02251 2.11701 2.14366 1.89628 2.09862 2.28789 1.89650 2.09894 2.28734 1.94256 1.93415 1.89793 1.90926 1.89914 1.87934 1.94404 1.93430 1.89750 1.90825 1.89903 1.87922 1.94395 1.94301 1.90697 1.87341 1.89744 1.89787 2.06955 2.10952 2.10411 2.06963 2.10949 2.10405 2.07225 2.11272 2.09821 2.07222 2.11268 2.09828 2.10226 2.09174 2.08917 2.10245 2.09163 2.08910 2.10821 2.08886 2.08611 2.10799 2.08902 2.08618 -0.99274 0.99743 -3.13919 2.15764 -0.98352 0.05675 -3.08441 -1.98030 1.16173 -2.15730 0.98359 -0.05697 3.08392 1.98033 -1.16197 -3.13876 0.00265 0.97534 -2.16643 -0.96891 2.17251 -2.08145 1.06033 2.08172 -1.05969 0.00054 -3.14087 -1.05848 1.07037 3.13284 1.05866 -3.09568 -1.03321 -3.13239 -1.00354 1.05892 1.06964 -1.05904 -3.12118 -1.04736 3.10714 1.04499 -3.13997 1.01454 -1.04761 1.04764 -1.04262 -3.13905 3.13757 1.04732 -1.04912 -1.04212 -3.13237 1.05438 -0.03756 3.13086 3.10363 -0.01112 -3.13848 0.00736 0.00358 -3.13375 0.03815 -3.13044 -3.10280 0.01180 3.13809 -0.00823 -0.00427 3.13259 -0.00036 -3.11103 3.11048 -0.00020 0.00739 -3.13559 -3.10046 0.03974 -0.00760 3.13527 3.10008 -0.04024 0.00741 -3.13895 -3.13842 -0.00159 -0.00716 3.13918 3.13915 0.00230 0.00354 -3.14140 -3.13667 0.00158 -0.00377 3.14108 3.13656 -0.00177 -0.01110 3.13383 3.13525 -0.00300 0.01130 -3.13354 -3.13503 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002262 0.000328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.902701e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 32 7 5 6 7 7 10 11 12 8 13 9 14 9 15 16 21 22 23 24 25 26 27 28 29 17 30 18 31 19 33 20 34 19 35 20 36 37 38 1.4762 0.9913 1.2571 1.5404 1.5402 1.577 1.5496 1.5591 1.5593 1.5498 1.4237 1.4027 1.4238 1.4027 1.4792 1.4097 1.4096 1.1008 1.1063 1.106 1.1008 1.1063 1.1061 1.1036 1.1035 1.1059 1.4187 1.095 1.4188 1.0951 1.4163 1.0955 1.4163 1.0956 1.4165 1.0956 1.4165 1.0956 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 5 5 6 7 7 7 10 10 11 3 3 8 3 3 9 2 2 3 5 5 9 6 6 8 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 17 6 6 18 8 8 19 9 9 20 13 13 19 14 14 20 15 15 17 16 16 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 5 6 7 6 7 7 10 11 12 11 12 12 8 13 13 9 14 14 3 4 4 9 15 15 8 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 18 31 31 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 107.4331 112.3181 112.3656 109.9776 101.7618 110.0902 110.077 109.9138 109.931 108.434 110.2008 109.186 109.142 110.4065 128.3879 121.2056 110.4053 128.4117 121.1829 115.8792 121.2973 122.8236 108.6488 120.2412 131.0876 108.6618 120.2606 131.0548 111.3019 110.8165 108.7438 109.3946 108.8084 107.6814 111.3842 110.8285 108.7168 109.3348 108.8091 107.6703 111.3784 111.327 109.2626 107.3386 108.7133 108.7418 118.5751 120.8672 120.5573 118.5817 120.8646 120.5531 118.7309 121.0505 120.2185 118.7301 121.0476 120.2223 120.4504 119.8487 119.7003 120.4611 119.8416 119.6967 120.7922 119.6825 119.525 120.7786 119.6918 119.5294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 10 10 11 11 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 3 3 13 13 3 3 8 8 3 3 14 14 3 3 9 9 5 5 15 15 5 5 9 9 6 6 8 8 5 5 30 30 6 6 31 31 8 8 33 33 9 9 34 34 13 13 35 35 14 14 36 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 6 7 8 13 8 13 8 13 9 14 9 14 9 14 2 4 2 4 2 4 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 15 9 15 17 30 17 30 8 16 8 16 18 31 18 31 6 16 6 16 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 -56.8884 57.1395 -179.8664 123.6255 -56.3514 3.2529 -176.7241 -113.4599 66.5632 -123.6061 56.3501 -3.2668 176.6894 113.4556 -66.5882 -179.8555 0.1315 55.8669 -124.1461 -55.5267 124.4602 -119.2373 60.7765 119.2941 -60.6921 0.0501 -179.9361 -60.6008 61.375 179.5486 60.7063 -177.3179 -59.1443 -179.4271 -57.4513 60.7223 61.3049 -60.6598 -178.8103 -59.9919 178.0434 59.8928 -179.8851 58.1502 -60.0004 60.0592 -59.7031 -179.8235 179.803 60.0408 -60.0796 -59.6798 -179.4421 60.4375 -2.1519 179.3838 177.827 -0.6372 -179.8206 0.4183 0.2046 -179.5565 2.1884 -179.3638 -177.7715 0.6764 179.8015 -0.4681 -0.2465 179.4839 -0.0225 -178.2445 178.2171 -0.0049 0.4244 -179.6514 -177.6449 2.2793 -0.4348 179.6385 177.615 -2.3117 0.4251 -179.8488 -179.8131 -0.087 -0.4078 179.8625 179.8609 0.1312 0.202 -179.9875 -179.7229 0.0876 -0.216 179.9709 179.7113 -0.1018 -0.6356 179.5536 179.6379 -0.1729 0.6462 -179.5404 -179.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:10,11,12,19,20,17,18,15,16,13,14,8,9,5,6,7,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1CCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s2s3s4;s5;s6s8;s4;s4;s4;s5;s6;s8;s9;s13;s14;s15s17;s16s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.510549 0.000000 1.414667 2.364213 0.000000 2.673817 2.429481 2.610656 0.000000 2.431876 2.968514 1.519648 3.692450 0.000000 2.402687 2.941451 1.521717 3.734332 2.361406 0.000000 2.358307 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AuxInfo=1/0/N:10,11,12,19,20,17,18,15,16,13,14,8,9,5,6,7,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1CCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s2s3s4;s5;s6s8;s4;s4;s4;s5;s6;s8;s9;s13;s14;s15s17;s16s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641381 0.000000 1.476204 2.407881 0.000000 2.922569 2.450646 2.745459 0.000000 2.505830 2.929858 1.540428 3.818794 0.000000 2.506311 2.926703 1.540173 3.820634 2.390042 0.000000 2.501362 1.257126 1.576997 1.549624 2.555138 2.554723 0.000000 3.522848 3.512032 2.435035 4.942563 1.423744 2.358577 3.492360 0.000000 3.523063 3.510091 2.434811 4.943259 2.358377 1.423754 3.491945 1.479201 0.000000 3.001052 3.509152 3.259642 1.559116 3.953533 4.665916 2.545195 5.307488 5.654048 0.000000 2.997126 3.509979 3.259359 1.559349 4.664125 3.958385 2.545654 5.655204 5.311659 2.557627 0.000000 4.447456 2.721720 4.024061 1.549815 4.919938 4.919934 2.514380 5.929324 5.929082 2.533962 2.533460 0.000000 3.200485 3.663489 2.650313 4.235166 1.402719 3.771041 3.290643 2.462542 3.694203 3.881819 5.309156 5.239602 0.000000 3.201582 3.658811 2.650368 4.239601 3.771156 1.402742 3.290716 3.694232 2.462298 5.314847 3.891133 5.240557 5.126911 0.000000 4.759133 4.576316 3.770559 6.144559 2.456790 3.741648 4.715653 1.409665 2.629829 6.346491 6.988695 7.032763 2.860560 5.026288 0.000000 4.759758 4.573082 3.770417 6.146110 3.741330 2.457017 4.715171 2.629464 1.409640 6.988417 6.353004 7.032571 5.026141 2.860510 3.331474 0.000000 4.517620 4.691649 3.904839 5.590729 2.425744 4.753405 4.565170 2.819119 4.276606 5.210439 6.711971 6.463948 1.418747 6.152906 2.462984 5.418314 0.000000 4.518853 4.686195 3.904820 5.595113 4.753327 2.425856 4.564963 4.276385 2.818815 6.717132 5.220982 6.464654 6.152811 1.418757 5.418277 2.462831 6.991503 0.000000 5.151709 5.067308 4.334055 6.404709 2.807573 4.738778 5.142429 2.431563 3.864185 6.292635 7.431664 7.253181 2.460923 6.108625 1.416302 4.724174 1.416469 6.680783 0.000000 5.152928 5.062597 4.334142 6.407941 4.738720 2.807962 5.142139 3.863999 2.431546 7.434321 6.301886 7.253466 6.108654 2.461060 4.724228 1.416319 6.680934 1.416466 6.097043 0.000000 2.282134 3.941741 2.947457 2.211263 3.595860 4.390193 2.809260 4.974990 5.354986 1.100829 2.821739 3.505637 3.510831 5.093044 6.009489 6.705132 4.861778 6.496283 5.949528 7.182491 0.000000 3.620237 3.487874 3.589161 2.209225 3.881030 5.055632 2.810568 5.239779 5.826678 1.106297 3.526752 2.764521 3.503414 5.899043 6.094293 7.195282 4.682363 7.255303 5.848255 7.809380 1.801261 0.000000 3.843521 4.413369 4.280492 2.182289 5.050634 5.620120 3.498086 6.404084 6.691162 1.106028 2.771916 2.759542 4.931232 6.112418 7.449417 7.997878 6.227834 7.521564 7.361120 8.348543 1.794493 1.786186 0.000000 2.281215 3.950420 2.955439 2.212522 4.394138 3.613814 2.816749 5.364565 4.991038 2.817284 1.100849 3.505954 5.089376 3.535932 6.712725 6.029348 6.493355 4.887989 7.184492 5.973678 2.634423 3.846315 3.136403 0.000000 3.605036 3.484906 3.578820 2.209619 5.046717 3.873746 2.805450 5.819881 5.233875 3.527063 1.106345 2.769707 5.888899 3.498761 7.188943 6.090637 7.246226 4.680577 7.801721 5.846422 3.846568 4.384994 3.780405 1.800651 0.000000 3.848184 4.410851 4.283821 2.182178 5.621557 5.057118 3.498181 6.694352 6.409549 2.777798 1.106079 2.752404 6.110420 4.941328 7.999990 7.456534 7.519391 6.238666 8.348171 7.370597 3.153616 3.781083 2.532253 1.794560 1.786139 0.000000 4.885463 2.668844 4.285849 2.206089 5.274783 4.853422 2.770050 6.076207 5.854562 3.510646 2.786792 1.103606 5.813566 4.965202 7.217479 6.792611 7.000812 6.044493 7.614989 6.863229 4.377411 3.789491 3.777013 3.805720 2.564850 3.114889 0.000000 4.886009 2.662579 4.283182 2.205371 4.850953 5.269091 2.766302 5.849896 6.069354 2.789656 3.509849 1.103513 4.964521 5.808089 6.788081 7.209203 6.043475 6.993604 6.860285 7.606639 3.804427 2.562071 3.129144 4.377654 3.791559 3.772685 1.778079 0.000000 5.055425 3.820773 4.889437 2.180749 5.835683 5.837968 3.478910 6.927337 6.928310 2.759534 2.761839 1.105862 6.051529 6.057231 8.039208 8.041400 7.300935 7.307084 8.191356 8.195900 3.776558 3.089950 2.522551 3.775653 3.102683 2.517732 1.795548 1.795791 0.000000 3.134204 3.858219 2.933339 3.832796 2.177808 4.317341 3.286437 3.457936 4.534023 3.123319 4.961753 4.834893 1.095037 5.568775 3.955596 5.917571 2.188979 6.741351 3.455008 6.884131 2.748105 2.663315 4.089001 4.785567 5.701928 5.609801 5.580674 4.559691 5.499721 0.000000 3.135209 3.854210 2.933628 3.839059 4.317720 2.177843 3.287299 4.534256 3.457796 4.970575 3.134537 4.837050 5.568957 1.095087 5.917855 3.955594 6.741585 2.188985 6.884228 3.455126 4.795103 5.713684 5.614192 2.775792 2.658493 4.101107 4.558861 5.577527 5.507722 5.815023 0.000000 0.991265 4.385158 2.009621 3.911828 2.648321 2.650907 3.352546 3.423148 3.424479 3.900486 3.898659 5.429566 3.349279 3.353651 4.557654 4.560137 4.491801 4.496556 4.990777 4.994930 3.055442 4.447951 4.720017 3.057443 4.434631 4.726853 5.834155 5.833749 6.045855 3.447577 3.451820 0.000000 5.637867 5.310454 4.620699 7.052382 3.456633 4.278863 5.566772 2.186430 2.952435 7.369228 7.820914 7.891709 3.956072 5.411978 1.095537 3.172167 3.454236 5.525339 2.183566 4.581157 7.042426 7.142796 8.474241 7.537412 7.913236 8.867422 7.968803 7.659006 8.930417 5.051106 6.401891 5.367871 0.000000 5.638255 5.307778 4.620425 7.053182 4.278274 3.456797 5.566125 2.951776 2.186396 7.819005 7.375096 7.891197 5.411602 3.956046 3.171842 1.095559 5.525133 3.454176 4.580861 2.183640 7.527011 7.918203 8.864181 7.061058 7.139374 8.480630 7.664384 7.959909 8.931646 6.401414 5.051127 5.369627 2.659900 0.000000 5.280676 5.490785 4.818956 6.191648 3.421184 5.792003 5.346577 3.914622 5.370522 5.584017 7.387282 6.986306 2.181818 7.184366 3.450654 6.507903 1.095567 8.068137 2.178166 7.775968 5.255134 4.918822 6.509961 7.196633 8.012009 8.097564 7.626284 6.469855 7.736270 2.520751 7.713522 5.273557 4.352106 6.576322 0.000000 5.282000 5.484805 4.818938 6.196872 5.791955 3.421241 5.346408 5.370315 3.914334 7.394079 5.596037 6.987255 7.184280 2.181763 6.507872 3.450541 8.068140 1.095583 7.775823 2.178139 7.202987 8.021477 8.101314 5.282818 4.918766 6.522158 6.469513 7.619193 7.743940 7.713296 2.520609 5.278758 6.576534 4.352117 9.138890 0.000000 6.222717 6.051015 5.428889 7.454548 3.903318 5.772075 6.203041 3.426281 4.788495 7.290508 8.517473 8.240639 3.449009 7.118804 2.178024 5.472119 2.176471 7.590897 1.095810 6.878992 6.955372 6.771750 8.340188 8.275994 8.885749 9.422849 8.602137 7.774778 9.175429 4.354668 7.934151 6.015109 2.510329 5.140157 2.499304 8.681849 0.000000 6.224041 6.045925 5.428966 7.457887 5.771993 3.903696 6.202627 4.788280 3.426318 8.520204 7.300453 8.240768 7.118837 3.449129 5.472162 2.178133 7.591063 2.176508 6.879015 1.095801 8.274358 8.892985 9.423520 6.980397 6.771030 8.350138 7.777523 8.592996 9.180292 7.934065 4.354742 6.019526 5.140437 2.510569 8.682013 2.499318 7.564307 0.000000 0.4492094 0.3377425 0.2251189 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11225 LenP2D= 36672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.617988669610 -845.682360444518 -0.064371774909 -845.912615030257 -0.230254585739 -843.817362005507 2.095253024750 -845.713998953798 -1.896636948291 -846.003263119469 -0.289264165671 -846.015148826435 -0.011885706966 -846.016007704642 -0.000858878207 -846.016248575939 -0.000240871297 -846.016253587115 -0.000005011176 -846.016148372283 0.000105214832 -846.016147895003 0.000000477280 -846.016149038921 -0.000001143919 -846.016149297062 -0.000000258140 -846.016149343290 -0.000000046228 -846.016149348453 -0.000000005164 -846.016149348633 -0.000000000179 -846.016149348664 -0.000000000031 -846.016149348646 0.000000000018 -846.016149349 19 8.430589185967e+02 -5.097246024068e+03 1.844619071288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18578353e-01 -5.46328567e-01 -8.71712118e-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 8 8 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 1 1 -0.002649280 0.011832872 -0.038531816 0.007179636 0.001354330 0.036680482 0.020909521 0.001068079 0.002259842 -0.002993386 0.000667150 -0.003563708 0.001169524 0.004456140 0.004755969 0.001484832 -0.003635641 0.003686408 -0.024966901 0.000140211 -0.003946296 -0.005929321 0.000027707 -0.000033274 -0.008120517 0.002513680 -0.001059718 -0.014421874 -0.013248565 -0.001368686 -0.008586760 0.011484603 -0.007406075 0.002553405 -0.001631054 0.005378866 -0.006520521 0.000353037 -0.003541243 -0.008656455 -0.001338039 -0.001705954 0.010769049 -0.003330209 0.001479416 0.011305462 0.002104661 0.001623627 0.006580738 -0.013717410 0.000081095 0.006238313 0.011872294 0.000346369 0.002831106 -0.010066227 0.000963229 0.004774383 0.009512409 0.000867202 0.004869746 0.003669654 -0.003359541 0.001279400 -0.007182674 0.004376011 -0.007293147 0.000364054 0.001705125 0.007375236 -0.002989973 -0.001181594 0.001576720 0.006981025 0.003092689 -0.007833792 -0.000068779 0.004007448 0.001792979 0.003655759 0.003137436 0.001763877 -0.003411028 0.004156715 -0.004609228 -0.000011499 -0.005415456 -0.009099970 -0.002172639 -0.000053928 -0.007367949 0.002064546 -0.001451666 0.004952378 -0.010826103 -0.010494638 0.006415373 0.002632701 0.001242211 0.006506338 -0.003000671 0.001405271 -0.001049413 -0.005921598 0.000037969 -0.000494068 0.006178183 -0.000081850 0.003936726 -0.004609731 0.000978442 0.004327835 0.004228747 0.000933620 0.038531816 0.007934487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.042498374999 -846.042519070710 -0.000020695711 -846.042518595982 0.000000474728 -846.042519359945 -0.000000763963 -846.042519399169 -0.000000039224 -846.042519411907 -0.000000012737 -846.042519413416 -0.000000001509 -846.042519413447 -0.000000000031 -846.042519413439 0.000000000008 -846.042519413 9 8.417154954580e+02 -5.041801211685e+03 1.817844077411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.776729 -18.755535 -9.989551 -9.981262 -9.921333 -9.920630 -9.920468 -9.917678 -9.917630 -9.913936 -9.913897 -9.913250 -9.913215 -9.913048 -9.913007 -9.912613 -9.912574 -9.880634 -9.880585 -9.873568 -0.958922 -0.942963 -0.812437 -0.774628 -0.736996 -0.729976 -0.700070 -0.680679 -0.654697 -0.638607 -0.614539 -0.607345 -0.583764 -0.561502 -0.535468 -0.526824 -0.525900 -0.482025 -0.463922 -0.452495 -0.450628 -0.424229 -0.416894 -0.405534 -0.399367 -0.393711 -0.387169 -0.385550 -0.377599 -0.377466 -0.368542 -0.348248 -0.343855 -0.337510 -0.328386 -0.326921 -0.325054 -0.318820 -0.316085 -0.311314 -0.304711 -0.303912 -0.296651 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1.791366 2.442659 2.013045 2.140336 1.859779 2.597971 2.082956 2.759033 2.701975 2.096194 3.516696 1.794586 2.262391 2.410365 2.697295 2.507937 2.296404 2.479749 2.620496 2.351393 2.266713 2.855614 3.074267 2.615426 2.661763 3.018782 2.850851 2.875338 2.902677 2.793528 2.867762 2.953920 3.046154 2.990630 2.941404 3.000891 2.772765 2.917251 2.851715 2.713973 2.647156 2.634287 2.739203 2.624097 2.587549 2.645285 2.809151 2.623659 2.708062 2.988059 2.670324 2.914170 3.182048 2.926980 2.676582 2.864038 3.227052 2.873471 3.548825 3.064870 2.888664 5.102466 5.235637 57.409946 57.406741 57.410037 57.409131 57.402688 57.401700 57.399774 57.406254 57.395751 57.398057 57.396706 57.401468 57.396633 57.407904 57.394207 57.402716 57.388632 57.383184 105.844437 105.842539 8.417154954580D+02 PT6787S 2017-07-13T07:09:10.000+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 O O C C C C C C C C C C C C C C C C C C H H H H H 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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 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 -18.77673 -18.75554 -9.98955 -9.98126 -9.92133 -9.92063 -9.92047 -9.91768 -9.91763 -9.91394 -9.91390 -9.91325 -9.91321 -9.91305 -9.91301 -9.91261 -9.91257 -9.88063 -9.88059 -9.87357 -0.95892 -0.94296 -0.81244 -0.77463 -0.73700 -0.72998 -0.70007 -0.68068 -0.65470 -0.63861 -0.61454 -0.60734 -0.58376 -0.56150 -0.53547 -0.52682 -0.52590 -0.48202 -0.46392 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85941 0.94254 0.93173 1.12802 1.35523 0.95321 0.36393 0.55811 0.23971 1.13254 0.85910 0.97887 0.86146 1.33021 0.94637 1.09053 0.39706 0.34424 0.22137 1.17444 0.81349 0.72464 0.72238 0.88617 0.89617 0.73947 0.10420 0.00484 0.05583 1.17439 0.81395 0.72752 0.50993 0.83086 0.85687 0.87786 0.04851 -0.01147 -0.04568 1.17436 0.81364 0.75097 0.40561 0.88430 0.91395 0.79649 -0.09578 -0.09063 0.21187 1.17436 0.81364 0.75103 0.40539 0.88136 0.91655 0.79687 -0.09393 -0.09265 0.21166 1.17475 0.81363 0.79206 0.44208 0.92120 0.63701 0.85416 -0.00825 0.19413 0.02963 1.17435 0.81370 0.75421 0.46420 0.91370 0.91181 0.78355 -0.08879 -0.05780 0.18882 1.17435 0.81370 0.75423 0.46424 0.91508 0.91051 0.78349 -0.09377 -0.05419 0.18961 1.17425 0.81425 0.72342 0.72240 0.92063 0.86659 0.91804 0.22134 0.15290 0.21812 1.17425 0.81425 0.72341 0.72233 0.92222 0.86667 0.91613 0.22204 0.15447 0.21599 1.17426 0.81426 0.72498 0.70624 0.89221 0.92988 0.88003 0.19101 0.25426 0.13633 1.17436 0.81397 0.75075 0.56077 0.92972 0.92015 0.77144 0.19507 0.03338 0.23092 1.17436 0.81397 0.75076 0.56065 0.92860 0.92035 0.77228 0.18644 0.04138 0.23180 1.17436 0.81401 0.74937 0.55850 0.92511 0.91587 0.77889 0.18740 0.06287 0.23952 1.17436 0.81401 0.74938 0.55848 0.92419 0.91638 0.77927 0.18104 0.06851 0.24032 1.17441 0.81413 0.75462 0.53529 0.89601 0.93704 0.76877 -0.00633 0.14493 0.22480 1.17441 0.81413 0.75465 0.53511 0.89546 0.93700 0.76931 -0.00978 0.14817 0.22474 1.17443 0.81413 0.75603 0.53270 0.91113 0.92318 0.76463 0.07206 0.05047 0.22889 1.17443 0.81413 0.75602 0.53276 0.91296 0.92121 0.76475 0.08231 0.04220 0.22705 0.50770 0.22322 0.51135 0.27885 0.50965 0.27874 0.50760 0.22322 0.51137 0.27891 0.50965 0.27891 0.50991 0.26264 0.50993 0.26228 0.51079 0.28750 0.51578 0.22634 0.51574 0.22671 0.48389 0.16097 0.51588 0.24130 0.51587 0.24134 0.51549 0.25576 0.51549 0.25581 0.51570 0.25638 0.51570 0.25637 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 O O 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 H H -0.464238 -0.161749 -0.121642 0.217269 0.235233 0.235727 0.149596 0.142235 0.142761 -0.731947 -0.731767 -0.703453 -0.380525 -0.380565 -0.405902 -0.405946 -0.243674 -0.243212 -0.227647 -0.227816 0.269073 0.209802 0.211611 0.269185 0.209723 0.211432 0.227450 0.227788 0.201712 0.257883 0.257552 0.355137 0.242820 0.242793 0.228745 0.228700 0.227926 0.227931 0.00000 4.31466224e-01 -2.91454266e-02 -9.19179232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0967 -0.0741 -2.3363 2.5820 -104.9783 -104.0878 -125.2099 0.0544 3.8462 -0.3351 6.4470 7.3375 -13.7845 0.0544 3.8462 -0.3351 62.8887 7.6817 -11.2990 31.7534 3.7031 20.6529 17.5207 3.2147 4.7965 -0.7551 -3520.3547 -2364.9615 -581.4939 12.8848 59.3135 15.4866 5.8145 -22.1145 17.5373 -1003.2258 -770.8857 -595.7089 1.8596 17.5563 3.5138 0 -846.0425194 5.65E-9 5.624E-6 4.7931908,5.4552569,-10.2484477,0.0404723,2.8595734,-0.2491027 C01 [X(C18H18O2)] 0.4314662 -0.0291454 -0.9191792 @ -0.000007467 0.000000250 -0.000006126 -0.000004803 0.000001320 0.000006121 -0.000000691 -0.000004171 0.000018449 -0.000017115 0.000006905 -0.000017772 -0.000009860 0.000003556 -0.000004980 0.000002917 -0.000003739 -0.000002260 0.000019036 0.000009027 -0.000017292 -0.000001421 -0.000006736 0.000006125 -0.000000093 0.000000316 -0.000005640 0.000002827 0.000005892 -0.000008396 0.000008893 -0.000009639 0.000003589 -0.000002143 0.000017013 0.000007758 0.000003472 -0.000003048 0.000007394 -0.000006567 0.000000372 0.000001691 0.000001261 0.000000546 0.000006883 0.000002702 0.000002209 0.000003716 0.000002522 -0.000000432 0.000004407 0.000001515 0.000001228 -0.000003852 0.000000239 -0.000003434 0.000006311 0.000000632 -0.000000565 0.000001452 0.000004978 -0.000000412 -0.000000930 0.000000778 -0.000005636 -0.000003059 0.000001405 -0.000003783 0.000006520 0.000000403 0.000001178 -0.000005270 0.000000172 0.000000194 -0.000003816 -0.000000739 0.000000489 -0.000008056 -0.000001234 -0.000003455 -0.000003741 -0.000003125 -0.000002872 0.000000010 -0.000001260 -0.000000322 -0.000004895 0.000001479 -0.000000585 0.000000044 -0.000000392 0.000000218 -0.000004009 0.000002411 -0.000002875 0.000005935 0.000000251 0.000001401 0.000002845 -0.000000123 -0.000000215 0.000002150 -0.000001247 -0.000001103 0.000004961 0.000000592 0.000000416 -0.000002784 -0.000000465 -0.000000718 0.000005995 0.000000259 0.000001209 0.000000522 248.19139999999987 AuxInfo=1/0/N:10,11,12,19,20,17,18,15,16,13,14,8,9,5,6,7,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1CCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s2s3s4;s5;s6s8;s4;s4;s4;s5;s6;s8;s9;s13;s14;s15s17;s16s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000132698 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:10,11,12,19,20,17,18,15,16,13,14,8,9,5,6,7,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1CCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s2s3s4;s5;s6s8;s4;s4;s4;s5;s6;s8;s9;s13;s14;s15s17;s16s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5941.inp" -scrdir="/scratch/" chk=000132698-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 000132698 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 16 16 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 1 1 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 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 0 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 (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| 0.000130 0.000028 0.014065 0.004673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.1991742413 236 552 236 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 38 38 38 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 0 248.19139999999987 AuxInfo=1/0/N:10,11,12,19,20,17,18,15,16,13,14,8,9,5,6,7,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1CCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s2s3s4;s5;s6s8;s4;s4;s4;s5;s6;s8;s9;s13;s14;s15s17;s16s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641380 0.000000 1.476203 2.407881 0.000000 2.922569 2.450645 2.745459 0.000000 2.505830 2.929858 1.540429 3.818794 0.000000 2.506311 2.926703 1.540173 3.820634 2.390042 0.000000 2.501362 1.257125 1.576996 1.549625 2.555137 2.554723 0.000000 3.522847 3.512032 2.435035 4.942563 1.423744 2.358578 3.492360 0.000000 3.523063 3.510092 2.434812 4.943259 2.358377 1.423755 3.491945 1.479201 0.000000 3.001053 3.509151 3.259641 1.559116 3.953533 4.665916 2.545194 5.307488 5.654048 0.000000 2.997126 3.509978 3.259358 1.559349 4.664125 3.958384 2.545654 5.655204 5.311659 2.557627 0.000000 4.447456 2.721719 4.024061 1.549815 4.919938 4.919934 2.514380 5.929324 5.929082 2.533962 2.533460 0.000000 3.200485 3.663489 2.650314 4.235166 1.402718 3.771042 3.290643 2.462542 3.694204 3.881819 5.309156 5.239603 0.000000 3.201582 3.658811 2.650368 4.239601 3.771156 1.402742 3.290715 3.694233 2.462299 5.314847 3.891132 5.240557 5.126912 0.000000 4.759132 4.576315 3.770559 6.144559 2.456789 3.741648 4.715652 1.409664 2.629828 6.346490 6.988694 7.032762 2.860560 5.026287 0.000000 4.759758 4.573082 3.770417 6.146109 3.741329 2.457017 4.715170 2.629464 1.409639 6.988417 6.353003 7.032570 5.026141 2.860510 3.331474 0.000000 4.517619 4.691649 3.904839 5.590729 2.425744 4.753406 4.565169 2.819119 4.276606 5.210438 6.711970 6.463948 1.418747 6.152907 2.462984 5.418314 0.000000 4.518853 4.686196 3.904821 5.595113 4.753327 2.425856 4.564963 4.276386 2.818816 6.717132 5.220981 6.464653 6.152812 1.418757 5.418277 2.462832 6.991503 0.000000 5.151708 5.067307 4.334054 6.404709 2.807572 4.738778 5.142428 2.431562 3.864185 6.292634 7.431663 7.253180 2.460923 6.108625 1.416302 4.724173 1.416469 6.680783 0.000000 5.152927 5.062596 4.334142 6.407940 4.738720 2.807961 5.142138 3.863999 2.431545 7.434320 6.301885 7.253465 6.108653 2.461060 4.724227 1.416319 6.680933 1.416467 6.097042 0.000000 2.282135 3.941741 2.947457 2.211264 3.595861 4.390194 2.809261 4.974991 5.354987 1.100829 2.821739 3.505638 3.510831 5.093045 6.009489 6.705132 4.861779 6.496284 5.949529 7.182491 0.000000 3.620238 3.487874 3.589161 2.209225 3.881031 5.055633 2.810568 5.239780 5.826679 1.106297 3.526752 2.764521 3.503415 5.899043 6.094293 7.195282 4.682363 7.255303 5.848255 7.809379 1.801261 0.000000 3.843521 4.413368 4.280491 2.182289 5.050634 5.620120 3.498086 6.404084 6.691162 1.106028 2.771916 2.759542 4.931232 6.112417 7.449416 7.997877 6.227834 7.521564 7.361120 8.348542 1.794493 1.786186 0.000000 2.281216 3.950420 2.955439 2.212522 4.394139 3.613813 2.816750 5.364566 4.991039 2.817284 1.100849 3.505954 5.089376 3.535932 6.712725 6.029348 6.493355 4.887989 7.184492 5.973677 2.634424 3.846315 3.136403 0.000000 3.605037 3.484906 3.578820 2.209619 5.046717 3.873746 2.805451 5.819881 5.233876 3.527063 1.106344 2.769707 5.888899 3.498761 7.188942 6.090636 7.246226 4.680577 7.801720 5.846422 3.846568 4.384994 3.780404 1.800651 0.000000 3.848185 4.410851 4.283820 2.182178 5.621558 5.057118 3.498182 6.694353 6.409550 2.777798 1.106080 2.752404 6.110420 4.941328 7.999990 7.456534 7.519391 6.238666 8.348171 7.370597 3.153616 3.781083 2.532253 1.794560 1.786139 0.000000 4.885463 2.668844 4.285849 2.206089 5.274783 4.853422 2.770051 6.076207 5.854563 3.510645 2.786791 1.103606 5.813566 4.965202 7.217479 6.792611 7.000812 6.044493 7.614989 6.863229 4.377411 3.789490 3.777013 3.805720 2.564850 3.114889 0.000000 4.886009 2.662578 4.283182 2.205372 4.850953 5.269091 2.766302 5.849896 6.069354 2.789655 3.509848 1.103513 4.964522 5.808089 6.788081 7.209203 6.043475 6.993604 6.860285 7.606639 3.804427 2.562071 3.129144 4.377654 3.791559 3.772685 1.778079 0.000000 5.055425 3.820773 4.889436 2.180749 5.835683 5.837967 3.478910 6.927337 6.928310 2.759533 2.761839 1.105862 6.051529 6.057231 8.039207 8.041400 7.300934 7.307083 8.191355 8.195899 3.776558 3.089949 2.522551 3.775653 3.102683 2.517732 1.795547 1.795791 0.000000 3.134204 3.858219 2.933339 3.832796 2.177808 4.317342 3.286436 3.457937 4.534024 3.123319 4.961753 4.834894 1.095038 5.568775 3.955596 5.917571 2.188979 6.741352 3.455009 6.884131 2.748104 2.663316 4.089000 4.785567 5.701928 5.609801 5.580675 4.559691 5.499721 0.000000 3.135210 3.854210 2.933629 3.839059 4.317720 2.177842 3.287300 4.534257 3.457797 4.970575 3.134536 4.837050 5.568958 1.095087 5.917854 3.955594 6.741585 2.188985 6.884228 3.455126 4.795104 5.713685 5.614192 2.775792 2.658493 4.101107 4.558862 5.577527 5.507722 5.815024 0.000000 0.991264 4.385157 2.009620 3.911827 2.648321 2.650906 3.352545 3.423147 3.424479 3.900486 3.898659 5.429566 3.349279 3.353651 4.557653 4.560137 4.491801 4.496556 4.990777 4.994929 3.055442 4.447951 4.720017 3.057443 4.434631 4.726853 5.834155 5.833748 6.045854 3.447577 3.451820 0.000000 5.637867 5.310454 4.620700 7.052382 3.456633 4.278864 5.566772 2.186430 2.952435 7.369228 7.820914 7.891709 3.956073 5.411978 1.095538 3.172167 3.454237 5.525340 2.183566 4.581156 7.042427 7.142797 8.474241 7.537412 7.913236 8.867422 7.968804 7.659006 8.930417 5.051107 6.401891 5.367871 0.000000 5.638254 5.307778 4.620425 7.053182 4.278274 3.456798 5.566125 2.951776 2.186395 7.819004 7.375096 7.891196 5.411602 3.956046 3.171841 1.095559 5.525133 3.454176 4.580861 2.183640 7.527011 7.918204 8.864180 7.061058 7.139374 8.480630 7.664385 7.959909 8.931645 6.401414 5.051127 5.369627 2.659899 0.000000 5.280676 5.490785 4.818956 6.191649 3.421184 5.792004 5.346577 3.914622 5.370522 5.584017 7.387282 6.986307 2.181819 7.184366 3.450654 6.507903 1.095568 8.068138 2.178167 7.775968 5.255135 4.918823 6.509961 7.196634 8.012010 8.097564 7.626284 6.469856 7.736270 2.520752 7.713523 5.273557 4.352106 6.576322 0.000000 5.281999 5.484804 4.818938 6.196871 5.791955 3.421240 5.346408 5.370315 3.914334 7.394078 5.596036 6.987254 7.184279 2.181763 6.507871 3.450541 8.068140 1.095582 7.775822 2.178139 7.202987 8.021476 8.101313 5.282818 4.918766 6.522158 6.469513 7.619192 7.743939 7.713296 2.520608 5.278758 6.576533 4.352117 9.138890 0.000000 6.222717 6.051015 5.428890 7.454549 3.903318 5.772076 6.203041 3.426281 4.788495 7.290508 8.517473 8.240640 3.449009 7.118805 2.178025 5.472119 2.176472 7.590898 1.095811 6.878992 6.955373 6.771751 8.340188 8.275995 8.885750 9.422849 8.602138 7.774778 9.175429 4.354669 7.934151 6.015109 2.510330 5.140157 2.499304 8.681849 0.000000 6.224041 6.045925 5.428966 7.457887 5.771993 3.903697 6.202627 4.788281 3.426318 8.520204 7.300453 8.240768 7.118837 3.449129 5.472162 2.178133 7.591063 2.176509 6.879015 1.095802 8.274359 8.892986 9.423520 6.980398 6.771031 8.350139 7.777524 8.592996 9.180292 7.934066 4.354742 6.019526 5.140437 2.510570 8.682013 2.499318 7.564308 0.000000 C18H18O2 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 0 248.19139999999987 AuxInfo=1/0/N:10,11,12,19,20,17,18,15,16,13,14,8,9,5,6,7,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1CCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s2s3s4;s5;s6s8;s4;s4;s4;s5;s6;s8;s9;s13;s14;s15s17;s16s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4492094 0.3377425 0.2251189 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= 12246 NPrTT= 62602 LenC2= 11225 LenP2D= 36672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.661503671009 -845.679241183868 -0.017737512858 -845.918176014225 -0.238934830357 -845.917408891382 0.000767122843 -846.023373818867 -0.105964927486 -846.041408514235 -0.018034695368 -846.042267405288 -0.000858891052 -846.042455493546 -0.000188088258 -846.042480513942 -0.000025020397 -846.042505626553 -0.000025112611 -846.042505739583 -0.000000113029 -846.042506087300 -0.000000347718 -846.042506346701 -0.000000259401 -846.042506373766 -0.000000027065 -846.042506375395 -0.000000001629 -846.042506375520 -0.000000000125 -846.042506375544 -0.000000000024 -846.042506375541 0.000000000003 -846.042506376 18 8.417155756426e+02 -5.041801438027e+03 1.817844181768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729637. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 5.92D+02 1.50D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.04D+02 2.10D+00. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.71D-01 7.71D-02. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.35D-04 1.23D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.23D-08 1.90D-05. 10 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 4.88D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.16D-15 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.864 0.069 252.191 -19.113 0.027 122.006 408.565 0.166 488.594 -68.793 0.039 227.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3716.800S 2017-07-13T07:25:15.000+02:00 -18.77672 -18.75554 -9.98955 -9.98126 -9.92133 -9.92063 -9.92047 -9.91768 -9.91763 -9.91393 -9.91390 -9.91325 -9.91321 -9.91305 -9.91301 -9.91261 -9.91257 -9.88064 -9.88058 -9.87357 -0.95892 -0.94296 -0.81244 -0.77463 -0.73700 -0.72997 -0.70007 -0.68068 -0.65470 -0.63861 -0.61454 -0.60735 -0.58376 -0.56150 -0.53547 -0.52682 -0.52590 -0.48202 -0.46392 -0.45249 -0.45063 -0.42423 -0.41689 -0.40553 -0.39937 -0.39371 -0.38717 -0.38555 -0.37760 -0.37747 -0.36854 -0.34825 -0.34385 -0.33751 -0.32839 -0.32692 -0.32505 -0.31882 -0.31608 -0.31131 -0.30471 -0.30391 -0.29665 -0.28440 -0.27204 -0.26081 -0.24356 -0.23448 -0.22435 -0.20104 -0.19874 -0.07332 -0.06981 -0.06030 -0.03364 -0.00526 0.04344 0.06859 0.08412 0.09039 0.09461 0.10362 0.11152 0.11581 0.12250 0.12511 0.12885 0.13065 0.13442 0.14097 0.14128 0.14884 0.16116 0.16225 0.17479 0.17740 0.18551 0.18854 0.19850 0.20259 0.20268 0.21296 0.21531 0.21629 0.23029 0.23105 0.23181 0.24258 0.24817 0.26341 0.27078 0.27657 0.27948 0.28247 0.28281 0.28533 0.28733 0.30267 0.31519 0.31898 0.32320 0.32829 0.33678 0.34126 0.34857 0.35649 0.35685 0.36462 0.36717 0.36792 0.37822 0.37919 0.38936 0.39018 0.39286 0.40325 0.41305 0.41322 0.41687 0.42436 0.43049 0.43557 0.44450 0.45587 0.46485 0.46567 0.47485 0.48400 0.50637 0.50758 0.50859 0.51794 0.54462 0.54894 0.56150 0.57750 0.58356 0.58951 0.60074 0.60127 0.60371 0.60939 0.63896 0.64679 0.66123 0.68114 0.69081 0.69520 0.70712 0.74282 0.75467 0.80418 0.81743 0.82005 0.82872 0.88577 0.88837 0.89548 0.90659 0.93101 0.93399 0.94371 0.95365 0.95973 0.96716 0.98113 0.98822 0.99964 1.02152 1.03920 1.04048 1.05570 1.09321 1.10109 1.13526 1.15302 1.15414 1.15610 1.17153 1.18775 1.19735 1.20169 1.22971 1.24898 1.27058 1.27128 1.30610 1.31126 1.33870 1.37876 1.38806 1.41691 1.46486 1.47847 1.73639 1.78657 22.29741 22.44466 22.48159 22.54050 22.57272 22.58967 22.59249 22.61721 22.64382 22.64817 22.67121 22.68006 22.70903 22.70978 22.73203 22.75688 22.80262 22.81253 41.54013 41.57663 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 O O 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 H H -0.464256 -0.161726 -0.121460 0.217298 0.235248 0.235637 0.149474 0.142242 0.142711 -0.731911 -0.731748 -0.703463 -0.380452 -0.380563 -0.405887 -0.405953 -0.243685 -0.243227 -0.227640 -0.227825 0.269064 0.209795 0.211609 0.269178 0.209714 0.211416 0.227448 0.227790 0.201711 0.257859 0.257551 0.355132 0.242816 0.242793 0.228751 0.228703 0.227921 0.227936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.109124 -0.161726 -0.121460 0.217298 0.235248 0.235637 0.149474 0.142242 0.142711 -0.041442 -0.041440 -0.046514 -0.122592 -0.123012 -0.163071 -0.163161 -0.014935 -0.014524 0.000281 0.000111 0.00000 -4.20109824e-01 4.58853355e-03 -9.24796441e-01 2.23863873e+02 6.87187767e-02 2.52191079e+02 -1.91126396e+01 2.65417831e-02 1.22005560e+02 -9.0271 -0.0008 -0.0007 0.0006 4.1314 7.4568 27.8531 54.5073 60.6735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4153 54.4965 60.6301 97.0057 98.2379 150.4233 168.6906 178.4475 203.8551 216.5673 232.0363 244.2829 250.4109 266.1904 291.5059 309.9294 324.0988 342.8263 350.6922 376.2499 403.6489 422.0441 442.3884 474.6813 480.1968 508.3231 566.9300 571.6533 599.8179 600.0131 618.5275 671.8824 713.3812 723.8230 750.2446 763.9301 764.1011 797.7046 799.1322 855.4426 884.6413 886.8713 893.7347 934.1559 936.3926 951.4653 953.3427 957.6997 988.2292 988.9633 991.3608 995.8541 1014.2325 1021.5262 1022.3955 1033.6351 1051.9895 1101.1154 1105.0339 1165.2847 1168.9876 1180.4739 1181.3131 1197.9124 1220.1102 1237.1810 1246.0292 1285.2489 1290.9416 1302.7903 1366.1826 1372.7555 1376.5981 1401.3617 1406.7470 1437.3329 1443.3359 1452.7543 1463.6276 1464.3999 1470.5317 1478.4548 1484.2194 1484.2639 1507.2338 1594.1167 1595.5923 1597.0541 1615.2469 1617.3042 2976.7659 2977.9364 2988.5105 3062.8897 3066.4582 3086.3485 3097.3360 3111.2220 3113.5609 3126.1476 3127.1487 3136.4413 3137.8596 3148.4373 3149.3433 3164.1951 3164.8944 3551.1350 4.8636 4.2957 3.1170 4.7311 6.0114 3.9081 4.1515 1.0577 2.7886 3.5093 1.9669 1.3823 2.7946 1.4472 3.2827 2.1358 1.5815 3.0587 3.7774 2.2617 5.2663 3.3495 3.6692 3.3786 4.3624 5.3652 3.3638 4.0197 6.4212 6.0311 6.8541 5.0290 5.0937 5.1941 2.1059 2.1390 1.6259 3.1742 2.5509 2.5026 1.4770 1.6435 5.5051 1.7262 1.6180 1.4380 1.4167 1.2087 1.3352 1.6980 1.9207 6.4063 3.2516 2.1453 1.5469 1.8747 2.0893 2.1204 1.8235 1.4415 1.3472 1.8964 1.5707 2.7393 2.7421 1.9441 2.3606 1.4841 1.7507 1.8831 1.1755 9.4695 1.1840 1.2069 3.3453 2.2137 2.8268 1.0484 2.4508 1.0513 1.0581 1.0938 1.7944 1.4930 1.0638 10.9603 7.2877 6.5946 7.3945 7.1719 1.0360 1.0364 1.0361 1.0999 1.0988 1.0994 1.0997 1.0990 1.0984 1.0854 1.0853 1.0894 1.0896 1.0947 1.0948 1.1003 1.1003 1.0661 0.0022 0.0075 0.0068 0.0262 0.0342 0.0521 0.0696 0.0198 0.0683 0.0970 0.0624 0.0486 0.1032 0.0604 0.1644 0.1209 0.0979 0.2118 0.2737 0.1886 0.5056 0.3515 0.4231 0.4485 0.5927 0.8168 0.6370 0.7739 1.3611 1.2793 1.5450 1.3376 1.5273 1.6033 0.6984 0.7355 0.5593 1.1901 0.9598 1.0790 0.6810 0.7616 2.5908 0.8875 0.8359 0.7670 0.7586 0.6532 0.7682 0.9785 1.1122 3.7432 1.9707 1.3190 0.9527 1.1801 1.3623 1.5148 1.3119 1.1533 1.0847 1.5571 1.2915 2.3160 2.4051 1.7532 2.1594 1.4444 1.7190 1.8831 1.2926 10.5138 1.3219 1.3965 3.9005 2.6946 3.4696 1.3037 3.0933 1.3283 1.3482 1.4087 2.3290 1.9379 1.4239 16.4102 10.9316 9.9101 11.3668 11.0527 5.4088 5.4151 5.4521 6.0794 6.0873 6.1702 6.2158 6.2677 6.2739 6.2500 6.2531 6.3142 6.3211 6.3933 6.3979 6.4906 6.4935 7.9213 1.2406 0.6913 0.6798 2.6256 0.6485 0.1424 0.2620 0.0004 2.5691 0.1590 0.0163 0.6753 0.0699 3.5132 6.5798 24.7549 80.6104 0.5522 5.2638 0.1476 1.2341 6.3979 2.1047 0.2489 1.1829 1.3141 0.1343 7.3955 3.4004 5.8414 7.9168 13.8212 0.1933 0.3274 95.6750 87.0328 2.1349 0.5002 0.0269 12.0811 4.6763 0.1718 11.9629 1.6204 8.9979 6.0699 0.0422 0.6173 0.0738 54.6351 78.4849 3.5749 11.9146 3.7628 0.3936 4.4278 108.5138 11.6519 2.0843 0.7929 2.8124 3.8389 0.1291 5.6735 3.2024 3.7116 16.5498 5.6312 38.8118 8.1762 20.5619 4.0461 19.4581 30.9224 2.5656 33.2113 12.4242 0.5637 6.5576 0.9305 8.9171 14.6991 1.7679 1.5428 40.2718 69.6685 0.3545 1.1556 7.3869 0.3587 40.2527 18.5003 38.3512 10.7029 45.2977 41.8155 25.4560 0.6171 15.4278 3.2396 0.1399 7.9752 0.5190 1.2523 46.4735 58.5007 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