Gaussian 09 GINC-KIMIK2023 CBGUSER 000257274 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,13,14,12,7,6,11,15,8,5,9,10,16,4,2,3,1/CRV:1.3,2.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s6s8;s2s4;s5;s10;s4;s11s12;s8;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1777.inp" -scrdir="/scratch/" chk=000257274.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257274 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 9 16 10 34 16 5 6 10 13 7 11 19 9 20 21 8 22 23 9 15 24 25 12 26 14 17 14 27 28 29 30 31 32 33 16 18 35 36 37 38 1.4793 1.3892 1.4418 0.9738 1.2011 1.5616 1.5454 1.5642 1.5306 1.535 1.5169 1.1213 1.5166 1.1184 1.1081 1.5371 1.1078 1.1112 1.5538 1.5126 1.1141 1.1156 1.534 1.1135 1.5115 1.3339 1.5317 1.1048 1.1096 1.0982 1.1008 1.094 1.1093 1.1088 1.5008 1.3278 1.0778 1.0796 1.0823 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 9 9 20 5 5 5 8 8 22 7 7 7 9 9 15 1 1 1 6 6 8 2 2 2 4 4 12 5 5 14 10 10 10 14 14 27 4 4 4 29 29 30 11 11 11 12 12 32 8 8 16 1 1 3 11 11 35 15 15 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 34 6 10 13 10 13 13 7 11 19 11 19 19 9 20 21 20 21 21 8 22 23 22 23 23 9 15 24 15 24 24 6 8 25 8 25 25 4 12 26 12 26 26 14 17 17 14 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 16 18 18 3 15 15 35 36 36 37 38 38 110.459 110.8456 109.132 107.5201 112.2697 107.3371 110.0827 110.3431 109.9324 110.7001 108.0574 113.028 107.9445 106.9788 116.0211 107.8757 110.1498 108.664 108.7201 104.8124 113.0291 109.9942 109.169 108.8196 109.8701 105.6989 115.1845 109.1731 109.2535 102.7144 108.9408 111.4688 107.4725 105.701 103.2573 118.9828 110.0751 110.0603 105.0975 110.5823 106.9334 112.6112 110.8227 110.5185 113.7746 125.2752 120.9411 110.2791 110.6504 109.5721 110.2731 110.1225 105.8539 111.4353 110.4272 112.3006 106.5483 108.1225 107.7639 111.036 109.4307 110.9872 110.4826 109.4703 105.2868 107.2825 128.4027 124.3141 119.4454 108.9237 131.6296 124.7307 123.2834 111.9845 123.5206 122.6311 113.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 16 9 9 34 34 34 6 6 6 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 10 10 10 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 15 15 15 24 24 24 7 7 9 9 24 24 2 2 2 4 4 4 26 26 26 5 5 5 17 17 17 5 5 14 14 10 10 10 27 27 27 28 28 28 8 8 18 18 8 8 16 16 1 1 1 1 1 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 9 9 9 16 16 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 6 8 25 3 15 4 12 26 7 11 19 7 11 19 7 11 19 9 20 21 9 20 21 9 20 21 2 12 26 2 12 26 2 12 26 29 30 31 29 30 31 29 30 31 8 22 23 8 22 23 8 22 23 14 17 14 17 14 17 1 8 25 1 8 25 1 8 25 9 15 24 9 15 24 9 15 24 1 6 25 1 6 25 1 6 25 16 18 16 18 16 18 14 27 28 14 27 28 14 27 28 12 32 33 12 32 33 35 36 35 36 11 32 33 11 32 33 11 32 33 1 3 1 3 37 38 37 38 144.609 16.5729 -99.04 176.4152 -3.9506 -170.1793 -48.398 71.9804 62.529 -171.8901 -55.0476 178.6501 -55.769 61.0735 -59.8019 65.779 -177.3785 -47.4322 -169.5479 76.5936 -163.6701 74.2141 -39.6444 76.2043 -45.9114 -159.7699 178.0233 57.5727 -66.8037 -64.6802 174.8692 50.4928 55.2796 -65.1711 170.4526 79.1223 -162.6653 -42.3578 -42.6679 75.5445 -164.1481 -160.9586 -42.7462 77.5613 -59.445 178.7068 63.155 176.3127 54.4645 -61.0873 58.2019 -63.6464 -179.1982 56.8866 -124.2035 -179.2919 -0.382 -60.6191 118.2909 -90.7522 29.1606 157.4703 30.9455 150.8583 -80.832 144.4851 -95.6021 32.7076 39.1558 154.0534 -83.813 161.6617 -83.4406 38.6929 -83.0526 31.845 153.9786 96.7292 -24.0843 -152.4008 -21.8348 -142.6483 89.0352 -140.1356 99.0509 -29.2656 -102.9456 76.7678 19.7586 -160.5281 136.2646 -44.0221 -174.4719 63.2512 -53.098 -57.2274 -179.5043 64.1465 67.3162 -54.9607 -171.3099 -55.1554 67.0676 -177.1624 125.8821 -111.8948 3.8752 1.0725 -179.3889 179.9094 -0.5519 53.822 -67.7878 176.7082 176.3208 54.7111 -60.7929 -67.224 171.1662 55.6622 -10.7136 168.8602 169.5584 -10.8678 0.4254 -179.3985 -179.906 0.2701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 11026 NPrTT= 55716 LenC2= 10270 LenP2D= 34293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00363 0.00506 0.00579 0.00675 0.00810 0.00861 0.01071 0.01198 0.01454 0.01750 0.02185 0.02874 0.02949 0.02972 0.02980 0.03041 0.03132 0.03587 0.03763 0.03870 0.04017 0.04343 0.04492 0.04692 0.04768 0.04831 0.05031 0.05128 0.05228 0.05349 0.05488 0.05713 0.05728 0.05887 0.06016 0.06237 0.06776 0.07012 0.07571 0.07925 0.08156 0.08232 0.08657 0.09052 0.09157 0.09913 0.10425 0.11455 0.12661 0.13406 0.14138 0.15214 0.15925 0.15994 0.16000 0.16002 0.16007 0.16114 0.16172 0.16749 0.17074 0.18546 0.20509 0.20839 0.23239 0.24627 0.25040 0.25285 0.25773 0.26443 0.26690 0.27764 0.28108 0.28580 0.28663 0.29359 0.30122 0.30300 0.30608 0.30805 0.31377 0.31505 0.31854 0.32031 0.32186 0.32216 0.32491 0.32684 0.32704 0.32717 0.32814 0.32841 0.33149 0.33579 0.33709 0.34162 0.34457 0.35230 0.35731 0.36070 0.36337 0.39671 0.44909 0.52239 0.58603 0.59727 0.96347 RFO step: Lambda=-7.47169691D-08. 1 2 0.00037480 0.00000013 0.00000034 0.00000032 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 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 D124 D125 D126 D127 D128 2.86523 2.67982 2.78766 1.87090 2.35140 2.98626 2.94002 2.94516 2.93317 2.91283 2.88922 2.11246 2.89093 2.08634 2.09872 2.94061 2.09039 2.09014 2.94032 2.87156 2.08837 2.09339 2.91022 2.11158 2.88015 2.56728 2.93533 2.09700 2.08898 2.08231 2.08516 2.08716 2.10062 2.08762 2.84721 2.55967 2.06903 2.07237 2.07056 2.07134 1.89486 1.90215 1.89598 1.86627 1.95912 1.87949 1.93158 1.92845 1.93265 1.93693 1.84547 2.00239 1.87645 1.86059 2.03330 1.91328 1.89451 1.90669 1.85481 1.85209 1.95840 1.92633 1.91265 1.88711 1.91594 1.86075 1.96296 1.92892 1.91053 1.77232 1.92161 1.96509 1.94188 1.81427 1.82890 2.04803 1.90460 1.91259 1.87212 1.95206 1.90152 1.97146 1.87834 1.88614 1.98510 2.17348 2.12456 1.92674 1.91487 1.91007 1.91276 1.92620 1.87243 1.94469 1.90522 1.95080 1.87404 1.89020 1.89677 1.94099 1.90501 1.93184 1.89216 1.92409 1.86774 1.87520 2.26985 2.13790 2.13654 1.88679 2.25974 2.14082 2.11347 2.02888 2.13177 2.09436 2.05705 2.68713 0.46719 -1.54011 2.97949 -0.17634 -3.04250 -0.87173 1.21221 1.02660 -3.01173 -1.00085 3.05051 -0.98782 1.02306 -1.11514 1.12971 3.14059 -0.82628 -3.00209 1.26528 -2.84164 1.26574 -0.75008 1.33201 -0.84379 -2.85961 -3.09797 1.02628 -1.05424 -1.06311 3.06115 0.98062 1.04839 -1.11054 3.09212 1.36134 -2.85505 -0.75622 -0.76017 1.30663 -2.87772 -2.84038 -0.77358 1.32525 -1.07168 3.10554 1.06144 3.00249 0.89652 -1.14758 0.93648 -1.16949 3.06960 0.98357 -2.14802 -3.09280 0.05879 -1.01788 2.13372 -1.42235 0.66332 2.85126 0.75681 2.84248 -1.25276 2.74809 -1.44942 0.73852 0.84902 2.81619 -1.29295 2.97750 -1.33852 0.83553 -1.28223 0.68494 2.85899 1.50798 -0.64410 -2.82807 -0.55398 -2.70605 1.39316 -2.63949 1.49162 -0.69235 -1.62331 1.49457 0.46299 -2.70231 2.51733 -0.64797 -3.12092 1.05250 -0.99755 -1.00672 -3.11649 1.11665 1.06928 -1.04048 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0.00023 0.00037 0.00032 0.00032 0.00033 0.00029 0.00029 0.00047 0.00043 0.00042 -0.00018 -0.00008 -0.00011 -0.00016 -0.00005 -0.00009 -0.00017 -0.00006 -0.00009 0.00014 0.00045 0.00006 0.00037 0.00013 0.00044 -0.00020 -0.00024 -0.00024 -0.00017 -0.00020 -0.00020 -0.00029 -0.00032 -0.00032 0.00030 0.00027 0.00031 0.00002 -0.00001 0.00002 -0.00006 -0.00031 0.00026 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00005 -0.00003 0.00005 0.00012 0.00004 0.00008 -0.00008 -0.00021 -0.00036 -0.00011 -0.00016 0.00025 0.00019 2.86521 2.67993 2.78769 1.87100 2.35143 2.98621 2.94007 2.94513 2.93313 2.91265 2.88917 2.11248 2.89100 2.08634 2.09873 2.94072 2.09043 2.09014 2.94021 2.87150 2.08835 2.09336 2.91021 2.11161 2.88017 2.56726 2.93533 2.09702 2.08896 2.08232 2.08518 2.08721 2.10063 2.08759 2.84716 2.55968 2.06905 2.07239 2.07059 2.07134 1.89480 1.90202 1.89595 1.86624 1.95893 1.87967 1.93168 1.92844 1.93244 1.93701 1.84552 2.00210 1.87670 1.86076 2.03329 1.91339 1.89448 1.90672 1.85467 1.85213 1.95835 1.92634 1.91263 1.88708 1.91587 1.86091 1.96290 1.92893 1.91054 1.77231 1.92168 1.96508 1.94184 1.81426 1.82893 2.04795 1.90460 1.91271 1.87225 1.95197 1.90162 1.97137 1.87828 1.88616 1.98514 2.17333 2.12467 1.92673 1.91490 1.90997 1.91277 1.92623 1.87246 1.94469 1.90523 1.95076 1.87408 1.89015 1.89679 1.94105 1.90494 1.93181 1.89215 1.92407 1.86782 1.87522 2.26985 2.13788 2.13656 1.88675 2.25977 2.14075 2.11346 2.02897 2.13176 2.09444 2.05698 2.68721 0.46740 -1.54004 2.97946 -0.17651 -3.04405 -0.87336 1.21061 1.02687 -3.01194 -1.00080 3.05096 -0.98785 1.02329 -1.11485 1.12953 3.14066 -0.82638 -3.00230 1.26496 -2.84178 1.26548 -0.75044 1.33172 -0.84421 -2.86013 -3.09786 1.02648 -1.05397 -1.06295 3.06139 0.98094 1.04877 -1.11008 3.09265 1.36106 -2.85525 -0.75640 -0.76033 1.30654 -2.87780 -2.84082 -0.77395 1.32489 -1.07209 3.10519 1.06089 3.00238 0.89647 -1.14782 0.93616 -1.16975 3.06914 0.98332 -2.14798 -3.09350 0.05839 -1.01832 2.13357 -1.42228 0.66330 2.85134 0.75704 2.84262 -1.25253 2.74832 -1.44929 0.73875 0.84939 2.81651 -1.29263 2.97783 -1.33823 0.83582 -1.28176 0.68537 2.85941 1.50779 -0.64418 -2.82818 -0.55414 -2.70610 1.39308 -2.63966 1.49156 -0.69245 -1.62317 1.49502 0.46305 -2.70194 2.51746 -0.64753 -3.12113 1.05226 -0.99778 -1.00689 -3.11669 1.11645 1.06899 -1.04081 -3.09085 -0.93136 1.15542 -3.07645 2.20025 -1.99615 0.05516 -0.00251 3.13549 -3.13302 0.00498 0.91596 -1.17843 3.06549 3.02703 0.93264 -1.10662 -1.19774 2.99106 0.95180 -0.19409 2.93178 2.96874 -0.18858 0.02928 -3.11387 -3.13878 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.002742 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565122e-07 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 9 16 10 34 16 5 6 10 13 7 11 19 9 20 21 8 22 23 9 15 24 25 12 26 14 17 14 27 28 29 30 31 32 33 16 18 35 36 37 38 1.5162 1.4181 1.4752 0.99 1.2443 1.5803 1.5558 1.5585 1.5522 1.5414 1.5289 1.1179 1.5298 1.104 1.1106 1.5561 1.1062 1.1061 1.556 1.5196 1.1051 1.1078 1.54 1.1174 1.5241 1.3585 1.5533 1.1097 1.1054 1.1019 1.1034 1.1045 1.1116 1.1047 1.5067 1.3545 1.0949 1.0966 1.0957 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 9 9 20 5 5 5 8 8 22 7 7 7 9 9 15 1 1 1 6 6 8 2 2 2 4 4 12 5 5 14 10 10 10 14 14 27 4 4 4 29 29 30 11 11 11 12 12 32 8 8 16 1 1 3 11 11 35 15 15 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 34 6 10 13 10 13 13 7 11 19 11 19 19 9 20 21 20 21 21 8 22 23 22 23 23 9 15 24 15 24 24 6 8 25 8 25 25 4 12 26 12 26 26 14 17 17 14 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 16 18 18 3 15 15 35 36 36 37 38 38 108.5675 108.985 108.6316 106.9294 112.2493 107.6871 110.6716 110.4922 110.7324 110.978 105.7379 114.7283 107.5126 106.6042 116.4998 109.6226 108.5473 109.2452 106.273 106.1167 112.2079 110.3703 109.5867 108.1233 109.7754 106.613 112.4694 110.5191 109.465 101.5466 110.1003 112.5915 111.2613 103.9499 104.7883 117.3437 109.1258 109.5835 107.2646 111.8451 108.9488 112.9564 107.6209 108.0681 113.7379 124.5313 121.7283 110.3938 109.714 109.439 109.5929 110.363 107.2822 111.4223 109.1608 111.7724 107.3743 108.3004 108.6769 111.2106 109.1491 110.6864 108.413 110.2422 107.0137 107.4409 130.0527 122.4924 122.4149 108.1053 129.4738 122.6601 121.0931 116.2465 122.1417 119.9978 117.8605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 16 16 16 9 9 34 34 34 6 6 6 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 10 10 10 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 15 15 15 24 24 24 7 7 9 9 24 24 2 2 2 4 4 4 26 26 26 5 5 5 17 17 17 5 5 14 14 10 10 10 27 27 27 28 28 28 8 8 18 18 8 8 16 1 1 1 1 1 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 9 9 9 16 16 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 6 8 25 3 15 4 12 26 7 11 19 7 11 19 7 11 19 9 20 21 9 20 21 9 20 21 2 12 26 2 12 26 2 12 26 29 30 31 29 30 31 29 30 31 8 22 23 8 22 23 8 22 23 14 17 14 17 14 17 1 8 25 1 8 25 1 8 25 9 15 24 9 15 24 9 15 24 1 6 25 1 6 25 1 6 25 16 18 16 18 16 18 14 27 28 14 27 28 14 27 28 12 32 33 12 32 33 35 36 35 36 11 32 33 11 32 33 11 32 33 1 3 1 3 37 38 37 153.9615 26.7682 -88.2416 170.712 -10.1038 -174.3224 -49.9464 69.4547 58.82 -172.5593 -57.3445 174.7816 -56.5977 58.6171 -63.893 64.7277 179.9425 -47.3425 -172.0071 72.4952 -162.8138 72.5215 -42.9761 76.3188 -48.3458 -163.8435 -177.5006 58.8017 -60.4037 -60.9115 175.3908 56.1854 60.0683 -63.6294 177.1652 77.9988 -163.5822 -43.3281 -43.5543 74.8647 -164.8812 -162.7419 -44.3229 75.9313 -61.4026 177.9344 60.8161 172.03 51.3671 -65.7512 53.6563 -67.0066 175.8751 56.3544 -123.0723 -177.2046 3.3687 -58.3203 122.253 -81.4947 38.0055 163.3654 43.3618 162.862 -71.778 157.4541 -83.0456 42.3143 48.6451 161.3555 -74.0805 170.5981 -76.6914 47.8725 -73.4663 39.2441 163.8081 86.4006 -36.904 -162.0364 -31.7407 -155.0453 79.8223 -151.2318 85.4636 -39.6688 -93.0085 85.6328 26.5276 -154.8311 144.2327 -37.126 -178.8158 60.3036 -57.1553 -57.6811 -178.5617 63.9794 61.2654 -59.6153 -177.0742 -53.3804 66.1853 -176.2854 126.0644 -114.3699 3.1594 -0.1407 179.6683 -179.5237 0.2852 52.4839 -67.5192 175.6438 173.4367 53.4337 -63.4033 -68.6283 171.3687 54.5317 -11.1248 167.983 170.1081 -10.784 1.6839 -178.4022 -179.8529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,14,12,7,6,11,15,8,5,9,10,16,4,2,3,1/CRV:1.3,2.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s6s8;s2s4;s5;s10;s4;s11s12;s8;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791127 0.000000 2.238977 6.723249 0.000000 3.306617 2.387544 5.111543 0.000000 3.926438 3.755807 5.438096 1.561589 0.000000 2.415674 2.849330 4.575353 1.545373 2.531520 0.000000 3.351138 4.922253 4.379935 2.535602 1.535034 2.997595 0.000000 2.417986 5.246110 3.603935 3.027694 2.562272 2.645416 1.537140 0.000000 1.479259 4.331278 3.484525 2.597048 2.953947 1.516605 2.609589 1.553837 0.000000 4.674349 1.441791 6.593095 1.564218 2.521114 2.505121 3.891470 4.446251 3.893345 0.000000 5.249619 4.211092 6.531355 2.532582 1.516856 3.876730 2.545359 3.916992 4.434277 2.907769 0.000000 5.850877 2.446808 7.531449 2.577775 2.974414 3.895906 4.407518 5.362851 5.134410 1.533973 2.508580 0.000000 3.268144 2.798529 4.603986 1.530633 2.567688 2.521003 3.022341 3.626785 3.236808 2.540529 3.088905 3.094080 0.000000 6.189156 3.789520 7.714879 3.002044 2.536565 4.367171 3.905375 5.097657 5.303387 2.515540 1.511523 1.531716 3.686435 0.000000 2.352614 6.297412 2.467784 4.142660 3.821905 3.731266 2.485572 1.512623 2.395209 5.670850 5.000406 6.537117 4.261759 6.311075 0.000000 1.389234 5.951634 1.201060 4.158649 4.382497 3.565715 3.340928 2.426799 2.356862 5.666650 5.587014 6.656683 3.936277 6.762626 1.500821 0.000000 5.887311 5.380263 6.764552 3.628884 2.533162 4.946543 2.905745 4.434798 5.245700 4.169037 1.333854 3.580053 3.789932 2.477318 5.234181 5.935763 0.000000 3.612981 7.554155 3.059467 5.315567 4.742526 5.019141 3.252290 2.558552 3.678753 6.834997 5.738832 7.569751 5.386369 7.152303 1.327768 2.502432 5.715768 0.000000 4.391564 4.048577 6.073764 2.186653 1.121318 2.705576 2.162015 2.776388 3.130597 2.736401 2.133442 3.318713 3.515129 2.761945 4.229161 4.931248 3.206100 5.105856 0.000000 2.434183 2.585440 4.572554 2.167927 3.487149 1.118359 3.926884 3.519830 2.153227 2.835963 4.688966 4.262267 2.626563 5.040886 4.327413 3.767170 5.739904 5.653887 3.767987 0.000000 3.296805 2.992247 5.499093 2.189974 2.914691 1.108143 3.601502 3.181044 2.146356 2.578192 4.223250 4.039162 3.459923 4.472648 4.438589 4.442707 5.414121 5.664962 2.651400 1.764193 0.000000 4.309339 5.857739 5.073544 3.504077 2.178644 4.001990 1.107813 2.165340 3.522442 4.694826 2.762105 5.006016 4.026086 4.182631 2.918349 4.081187 2.770766 3.260860 2.517979 4.988501 4.451468 0.000000 3.317355 5.076521 3.932239 2.789448 2.170525 3.429057 1.111173 2.181418 3.057730 4.214678 2.801775 4.584828 2.664920 4.211561 2.532290 3.104066 2.857379 3.231324 3.085503 4.138074 4.256297 1.768648 0.000000 3.287050 5.844400 4.455423 3.711234 3.009433 3.214725 2.175616 1.114064 2.186167 4.934096 4.331142 5.855583 4.576409 5.431117 2.182357 3.297671 4.870962 2.853420 2.810873 4.179153 3.399638 2.366474 3.062997 0.000000 2.046831 4.953230 3.919924 3.515367 3.832669 2.169332 3.511072 2.201816 1.115551 4.601188 5.347026 5.948757 4.284508 6.125037 2.893668 2.872053 6.205207 4.036483 3.737628 2.638678 2.331208 4.269031 4.079790 2.358632 0.000000 5.060858 2.062493 7.121085 2.219237 2.825857 2.676745 4.227141 4.600720 4.031431 1.113513 3.352329 2.188697 3.507105 2.832665 5.971683 6.101480 4.683299 7.117152 2.574218 3.144983 2.270785 4.920497 4.791572 4.849017 4.516327 0.000000 6.779412 2.746221 8.546330 3.537672 3.974080 4.685277 5.455040 6.349479 6.025577 2.183818 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4.156858 4.104875 2.955309 2.687545 2.947623 1.093972 3.325625 4.732172 4.583119 3.105699 5.690680 3.777572 3.701281 4.338193 3.993934 2.635828 5.081916 5.192253 3.978390 3.968945 2.388846 1.774863 1.772984 0.000000 6.581886 4.173662 8.245812 3.462183 2.846030 4.574970 4.246532 5.282399 5.497594 2.833683 2.151912 2.183053 4.467562 1.109266 6.630757 7.204681 3.143539 7.450241 2.611188 5.343389 4.419180 4.403380 4.792595 5.396475 6.164953 2.699905 2.492380 3.098793 5.334040 5.001479 4.279854 0.000000 7.138812 4.602708 8.518382 3.997483 3.495792 5.427588 4.713588 6.029648 6.332753 3.476515 2.171348 2.169760 4.427164 1.108824 7.154191 7.626176 2.597791 7.903450 3.780379 6.051452 5.574629 4.856158 4.881999 6.376671 7.192514 3.843699 2.515315 2.482337 5.341977 4.906505 3.841154 1.763103 0.000000 5.755572 0.973793 7.679654 3.261706 4.497553 3.771481 5.771080 6.165539 5.272579 2.006556 4.741304 2.563727 3.640908 4.024777 7.255726 6.924072 5.903836 8.502046 4.707629 3.494910 3.760427 6.650197 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85919 0.95525 0.89557 1.11123 1.18849 1.12115 0.28882 0.35872 0.29091 1.13227 0.85952 0.93912 0.90997 1.09467 1.06016 1.31212 0.31822 0.32366 0.50210 1.13245 0.85921 0.97659 0.82456 1.09180 1.26658 1.05186 0.29923 0.40607 0.26395 1.17435 0.81388 0.72253 0.52365 0.85407 0.85179 0.87660 -0.04334 -0.06425 -0.15131 1.17428 0.81391 0.71670 0.64864 0.87112 0.87283 0.89566 0.01182 0.04322 0.19238 1.17423 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0.91164 0.82292 0.22081 0.19834 0.27270 0.51020 0.27322 0.50098 0.22502 0.51444 0.27385 0.51396 0.25731 0.51149 0.24500 0.51140 0.23756 0.51664 0.24333 0.51886 0.27646 0.51590 0.28470 0.51042 0.24351 0.51479 0.23032 0.50672 0.22245 0.51627 0.25756 0.51186 0.27508 0.51284 0.26428 0.49608 0.16377 0.52381 0.23735 0.52076 0.24883 0.51833 0.24519 0.51271 0.22780 4.6105 -3.0687 3.8651 6.7537 -106.5341 -110.6818 -108.1022 13.9124 -8.8761 4.4908 1.9053 -2.2424 0.3371 13.9124 -8.8761 4.4908 76.4977 -13.7850 2.9210 -0.0192 -18.8478 30.7334 2.5559 -1.3782 0.2250 -6.0903 -3815.5577 -1468.1777 -524.6390 274.8505 -104.5396 93.7129 14.3642 -5.8239 -0.9557 -817.3873 -787.4652 -328.3713 48.4208 -31.8087 16.1498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,14,12,7,6,11,15,8,5,9,10,16,4,2,3,1/CRV:1.3,2.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s6s8;s2s4;s5;s10;s4;s11s12;s8;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956065 0.000000 2.334751 7.166052 0.000000 3.323749 2.443305 5.349532 0.000000 3.869794 3.815685 5.513770 1.580260 0.000000 2.514255 2.871795 4.798253 1.555791 2.547280 0.000000 3.209150 5.005438 4.341232 2.568604 1.541404 2.988470 0.000000 2.420197 5.299906 3.650748 3.074431 2.571103 2.635908 1.556106 0.000000 1.516216 4.377715 3.569776 2.623886 2.977208 1.529817 2.587119 1.555951 0.000000 4.735216 1.475167 6.863972 1.558514 2.522006 2.514518 3.903488 4.439659 3.913788 0.000000 5.181658 4.304183 6.619495 2.562174 1.528908 3.908201 2.585565 3.954090 4.468572 2.929392 0.000000 5.874870 2.497689 7.795213 2.583196 2.989361 3.914691 4.451862 5.389845 5.166115 1.540024 2.539430 0.000000 3.269100 2.916256 4.961495 1.552166 2.600751 2.556293 3.111772 3.779369 3.287316 2.555762 3.118286 3.097911 0.000000 6.177923 3.859902 7.875328 3.029321 2.556665 4.407657 3.946808 5.120292 5.350841 2.540003 1.524107 1.553308 3.704199 0.000000 2.368346 6.488189 2.490392 4.284028 3.879002 3.781478 2.527494 1.519565 2.382559 5.765918 5.104413 6.676782 4.568184 6.411784 0.000000 1.418101 6.236630 1.244305 4.306350 4.408056 3.694158 3.277692 2.439587 2.383113 5.821494 5.629706 6.812465 4.191463 6.852100 1.506679 0.000000 5.759305 5.504436 6.773352 3.665908 2.556957 4.980993 2.958085 4.499006 5.273419 4.211483 1.358545 3.639403 3.813351 2.519194 5.357450 5.931453 0.000000 3.648537 7.791149 3.037203 5.519470 4.873055 5.086411 3.404798 2.606296 3.682971 6.977304 5.945321 7.788715 5.798873 7.333446 1.354520 2.509466 5.982508 0.000000 4.374971 4.017780 6.122321 2.169131 1.117864 2.699285 2.159294 2.733595 3.160600 2.678211 2.136345 3.282260 3.524152 2.754108 4.205502 4.931819 3.245934 5.118505 0.000000 2.629134 2.612561 4.944410 2.189303 3.509953 1.104041 3.945418 3.543135 2.161634 2.849374 4.734954 4.288552 2.702966 5.086262 4.449375 4.005842 5.795247 5.790598 3.743920 0.000000 3.410553 3.010585 5.655553 2.180166 2.868710 1.110597 3.506236 3.036714 2.127426 2.588877 4.203904 4.049820 3.491674 4.481490 4.338917 4.495369 5.400767 5.544297 2.566705 1.770049 0.000000 4.159417 5.934314 4.932216 3.535883 2.187831 4.004910 1.106187 2.171638 3.518460 4.704837 2.791085 5.045124 4.098712 4.216356 2.891453 3.951999 2.813804 3.346708 2.543345 5.009183 4.364198 0.000000 3.028019 5.189869 3.835250 2.806610 2.177692 3.370370 1.106054 2.193048 2.945248 4.244414 2.887419 4.672889 2.746822 4.302271 2.623075 2.979493 2.960564 3.501292 3.081303 4.122867 4.140371 1.773871 0.000000 3.348945 5.720656 4.537300 3.641131 2.931103 3.108348 2.188345 1.105117 2.196391 4.770343 4.278348 5.730665 4.633396 5.324079 2.195585 3.350605 4.892476 2.890925 2.660996 4.089524 3.116434 2.422242 3.087946 0.000000 2.093688 4.944556 3.909973 3.538208 3.893149 2.162873 3.517493 2.191715 1.107777 4.619992 5.417284 5.986619 4.304803 6.205750 2.781358 2.816175 6.272322 3.909513 3.828943 2.567534 2.332236 4.313033 3.976279 2.412734 0.000000 5.122009 2.120193 7.303961 2.175294 2.717433 2.681149 4.116497 4.466547 4.018844 1.117401 3.258849 2.165104 3.506494 2.766889 5.914580 6.169413 4.615674 7.062448 2.390789 3.175490 2.279819 4.797494 4.708503 4.534916 4.533209 0.000000 6.822575 2.759801 8.827502 3.536900 3.977772 4.692261 5.484915 6.346257 6.045772 2.180827 3.492542 1.109682 4.097161 2.190931 7.687940 7.828650 4.555682 8.805575 4.068598 4.965738 4.647745 6.037455 5.768117 6.589832 6.769950 2.491757 0.000000 5.901306 2.729321 7.676688 2.857053 3.432705 4.278250 4.708472 5.738286 5.466357 2.174121 2.866474 1.105440 2.770696 2.197668 6.865536 6.820948 3.685083 7.993959 4.007065 4.498055 4.656442 5.355940 4.667764 6.255503 6.377650 3.083772 1.783882 0.000000 2.462757 3.795188 3.910803 2.207444 3.014165 2.697414 2.963523 3.403977 2.915128 3.506410 3.746168 4.166777 1.101914 4.608302 3.858148 3.257569 4.232924 5.076124 3.961208 2.802162 3.774753 3.977018 2.362001 4.408583 3.940495 4.337622 5.183913 3.848375 0.000000 3.744249 2.437578 5.520427 2.179688 3.530400 2.912385 4.166555 4.659680 3.869868 2.663034 3.984835 3.250286 1.103421 4.243218 5.423588 4.847346 4.749301 6.704583 4.320861 2.644737 3.786779 5.178331 3.824251 5.484779 4.755358 3.697144 4.060104 2.783318 1.777049 0.000000 4.139612 3.521841 5.528756 2.213788 2.750132 3.515531 3.298598 4.333239 4.166458 2.956790 2.704291 2.928821 1.104480 3.313425 5.079660 4.834519 3.121979 6.183032 3.783733 3.780694 4.358656 4.091572 2.797380 5.165518 5.234606 3.943611 3.962933 2.367852 1.788404 1.793864 0.000000 6.575257 4.183082 8.358235 3.471040 2.854064 4.596605 4.260858 5.253598 5.531397 2.826769 2.161030 2.176972 4.476698 1.111603 6.652656 7.250441 3.196228 7.521108 2.592461 5.355312 4.402606 4.419745 4.851958 5.227172 6.245522 2.592728 2.464582 3.096388 5.341253 5.006309 4.265516 0.000000 7.100198 4.679817 8.663997 4.016229 3.509082 5.460229 4.756215 6.057414 6.370718 3.500481 2.175513 2.195583 4.429286 1.104720 7.267054 7.705366 2.632320 8.116161 3.775315 6.093599 5.580071 4.891495 4.985031 6.284114 7.264228 3.790748 2.553861 2.506995 5.332667 4.920102 3.810734 1.781769 0.000000 5.941934 0.990040 8.155463 3.312262 4.535814 3.791445 5.841150 6.194898 5.314882 2.026460 4.817497 2.610690 3.781279 4.070203 7.434759 7.223442 6.024881 8.722421 4.633982 3.536200 3.759726 6.706427 6.062561 6.537092 5.827307 2.442317 2.454152 2.892550 4.721005 3.243751 4.229741 4.303527 4.765424 0.000000 5.442143 6.119801 6.112110 4.011968 2.836262 5.139509 2.624446 4.149524 5.117187 4.878704 2.156348 4.541941 4.020096 3.533759 4.739499 5.365635 1.094885 5.208387 3.594599 5.974957 5.661642 2.293288 2.439831 4.618466 6.115655 5.291643 5.527848 4.523869 4.152148 5.051954 3.400768 4.145531 3.726523 6.753948 0.000000 6.798740 6.093636 7.767069 4.543883 3.553414 5.948198 4.054056 5.594137 6.341309 4.840925 2.141750 3.946020 4.585832 2.749714 6.430079 6.978235 1.096650 7.000915 4.154375 6.710446 6.334294 3.840855 4.000456 5.954333 7.343266 5.261150 4.704219 3.895472 5.093257 5.409759 3.739209 3.449875 2.395802 6.485522 1.861021 0.000000 4.509989 8.208596 4.129518 5.891254 4.995034 5.543158 3.582961 2.924921 4.238016 7.250904 5.969753 7.980833 6.357591 7.341923 2.148125 3.518351 5.956959 1.095696 5.075050 6.374423 5.839821 3.215865 3.902268 2.846950 4.420091 7.210603 8.960804 8.289396 5.768861 7.323805 6.662890 7.408554 8.091462 9.092397 5.191122 6.933529 0.000000 4.075322 8.577313 2.783722 6.351426 5.818120 5.887324 4.324399 3.571834 4.439424 7.856601 6.847511 8.668444 6.437659 8.267092 2.126209 2.730902 6.788451 1.096105 6.150412 6.468903 6.429603 4.296957 4.213329 3.947454 4.613630 8.017594 9.709721 8.782828 5.591036 7.292165 6.812603 8.524885 9.017191 9.534031 5.936633 7.774694 1.877363 0.000000 0.7711318 0.2963268 0.2463777 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= 215 215 215 215 216 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 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= 11026 NPrTT= 55716 LenC2= 10236 LenP2D= 34063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.25D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.767090957608 -807.785183692155 -0.018092734547 -808.044559476082 -0.259375783927 -807.969556607129 0.075002868953 -808.154942534207 -0.185385927078 -808.170081656193 -0.015139121986 -808.170836119705 -0.000754463513 -808.170942544831 -0.000106425126 -808.170951254144 -0.000008709313 -808.171139670133 -0.000188415989 -808.171140003317 -0.000000333184 -808.171140118370 -0.000000115053 -808.171140550235 -0.000000431864 -808.171140602291 -0.000000052056 -808.171140606567 -0.000000004277 -808.171140606883 -0.000000000315 -808.171140606956 -0.000000000074 -808.171140606916 0.000000000040 -808.171140607 18 8.049772789955e+02 -4.741735345135e+03 1.700032743500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81390770e+00 -1.20731779e+00 1.52065940e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006612540 0.007603619 -0.002843358 -0.009548112 0.019010396 -0.007271283 -0.052365003 0.007690608 -0.051438598 0.007946714 0.000881335 0.013600282 -0.003704368 -0.004720825 0.001119462 0.007813342 0.013438551 0.001855019 0.004410188 -0.005303388 -0.005924872 -0.003065305 -0.003517604 0.012130684 -0.002931211 0.007192695 0.011080515 -0.001379260 -0.002545582 -0.004642635 0.007275092 0.011916441 0.013106965 0.001025178 0.002285991 -0.001625121 -0.002631319 0.002953188 -0.008239223 0.010889379 -0.009243612 -0.000845873 0.013725746 0.020092160 0.005166416 0.027913137 -0.012452031 0.034038320 -0.005648055 -0.017571965 -0.011895599 -0.020285831 -0.018517673 -0.003465751 0.000050465 0.002426796 -0.002933403 -0.001650401 -0.006904308 0.004635514 0.000965776 -0.003088915 0.000865484 -0.000902636 0.001126713 0.000408810 0.001253781 0.000706553 0.003217072 0.001235429 0.001713072 -0.004956630 0.004791665 -0.004685979 -0.000837194 -0.002087600 -0.008574110 0.002005537 0.002338179 0.001720394 0.002762165 -0.002109335 0.000075693 0.002329113 -0.002183538 -0.000435067 -0.000954631 0.000512849 0.001570832 0.001624026 0.002616846 -0.005830487 -0.003628214 -0.000758768 0.002858157 0.002040846 -0.002508546 -0.000122132 0.000108800 0.013013021 0.004499091 0.000842622 -0.013861606 -0.000833194 0.000154778 0.012942759 -0.003248741 -0.002924726 0.004639206 -0.006607342 0.007402101 -0.004350399 0.004440671 -0.006067421 0.052365003 0.010607283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.186168670630 -808.186184108961 -0.000015438331 -808.186183663689 0.000000445272 -808.186184197269 -0.000000533580 -808.186184236289 -0.000000039020 -808.186184241642 -0.000000005353 -808.186184242160 -0.000000000518 -808.186184242169 -0.000000000009 -808.186184242208 -0.000000000039 -808.186184242 9 8.041515329782e+02 -4.706050897082e+03 1.682664946792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797545 -18.762813 -18.755481 -10.021928 -9.967899 -9.954614 -9.935633 -9.930556 -9.920164 -9.919367 -9.917358 -9.916290 -9.908599 -9.907009 -9.904971 -9.900755 -9.890833 -9.868404 -0.997075 -0.933033 -0.931028 -0.789334 -0.759507 -0.729947 -0.705599 -0.683498 -0.668685 -0.622230 -0.608361 -0.594955 -0.577589 -0.556827 -0.525038 -0.500092 -0.487055 -0.469153 -0.460237 -0.453235 -0.434148 -0.424632 -0.418665 -0.411207 -0.395441 -0.383400 -0.382823 -0.372305 -0.370826 -0.365288 -0.357371 -0.351329 -0.348662 -0.339549 -0.328362 -0.324747 -0.319203 -0.311388 -0.304477 -0.296554 -0.289540 -0.282492 -0.270692 -0.266890 -0.247637 -0.240931 -0.226542 -0.220832 -0.218594 -0.089643 -0.027667 0.017561 0.037609 0.046496 0.070595 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1.182425 1.205260 1.213530 1.228828 1.234680 1.261779 1.277837 1.290119 1.306059 1.346986 1.389539 1.414193 1.479147 1.517039 1.564218 1.687763 1.736272 1.815838 22.362464 22.442141 22.523438 22.529116 22.560519 22.606718 22.625160 22.653111 22.667598 22.683625 22.684256 22.689743 22.704680 22.736133 22.743030 41.530693 41.533407 41.564385 29.115469 29.118090 29.116944 15.955833 15.958593 15.959417 15.953883 15.956273 15.958849 15.955011 15.955921 15.956613 15.956849 15.956202 15.956500 15.955515 15.955046 15.955207 2.451616 2.706853 2.518288 1.407388 1.549528 1.469499 1.533969 1.569833 1.533069 1.450262 1.522995 1.520152 1.520580 1.479686 1.494807 1.448919 1.515985 1.203521 1.297225 1.257872 1.215226 1.278890 1.223120 1.149769 1.209985 1.421195 1.627548 1.278262 1.388897 1.417440 1.306102 1.503081 1.377609 1.288113 1.443921 1.378519 1.343345 1.451316 1.331701 1.593037 1.596741 1.500409 1.644723 1.590875 1.809811 1.823936 1.673876 2.343458 1.716602 1.754411 1.357199 2.038291 1.502809 2.065541 1.297916 1.268241 1.156413 1.276032 1.235790 1.167489 1.451416 1.379533 1.199091 1.387991 1.406294 1.298365 1.269299 1.440449 1.393803 1.279250 1.472302 1.547111 1.238311 1.068152 1.307235 1.465343 1.279245 1.388637 1.342139 1.299213 1.762422 1.482172 1.667367 1.422321 1.408252 1.391571 1.612691 1.606476 1.595407 1.319088 1.524956 1.508818 1.749872 1.566674 1.879590 1.509321 1.928439 1.694334 1.932344 1.699203 1.835293 2.203716 1.999807 2.170973 1.824231 1.899702 2.125726 1.963879 2.355939 2.061603 2.165273 2.120851 2.244481 1.895476 1.929620 1.968602 2.457892 1.755613 1.986148 2.032774 2.129796 2.312567 1.999113 2.394084 1.952446 2.129580 2.390341 2.096284 2.147905 1.963451 1.886227 2.552250 2.205110 2.372253 2.551119 2.166358 2.639649 2.471675 2.464855 2.578346 2.553350 2.435362 2.732610 2.801678 2.749789 2.736579 2.895654 2.847124 2.977361 2.774412 2.938379 2.912564 2.939977 3.011276 3.027955 2.951615 3.007040 2.940252 2.908933 2.971708 2.701323 2.866970 2.914837 2.773956 2.721843 2.683941 2.764792 2.701971 2.727120 2.731168 2.737833 2.743587 2.845496 2.802265 2.914187 2.919071 2.918408 3.224665 3.200738 3.336657 3.098779 5.066994 4.935560 5.225106 57.409535 57.411995 57.392545 57.404664 57.416211 57.407219 57.408721 57.398084 57.378985 57.388614 57.388229 57.399933 57.395398 57.399104 57.397271 105.847486 105.846890 105.839911 8.041515329782D+02 PT2844.100S 2018-02-16T11:11:06.000+01:00 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.201745 -0.451800 -0.172311 0.442026 -0.240566 -0.533923 -0.543932 -0.284864 -0.136399 -0.163235 0.569079 -0.490135 -0.868565 -0.617011 0.377648 0.063705 -0.818755 -0.738176 0.216587 0.273997 0.211711 0.228730 0.243511 0.251040 0.240033 0.204677 0.199405 0.246069 0.254896 0.270828 0.226176 0.213058 0.222888 0.340148 0.238840 0.230406 0.236475 0.259484 0.00000 -9.95461 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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 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0.05390 0.03059 0.20059 1.17450 0.81391 0.74037 0.62643 0.88061 0.89267 0.75353 0.10466 0.06057 0.06470 1.17448 0.81395 0.73799 0.58934 0.90392 0.71188 0.91293 0.10528 0.01473 0.17676 1.17448 0.81391 0.75518 0.38373 0.88043 0.86661 0.79862 -0.20619 -0.05144 0.04503 1.17429 0.81415 0.72218 0.64463 0.88883 0.85443 0.92099 0.15247 0.09619 0.20817 1.17419 0.81422 0.71659 0.75740 0.93744 0.93592 0.85243 0.25401 0.25311 0.14754 1.17426 0.81415 0.72133 0.68685 0.88301 0.87262 0.91747 0.14269 0.15085 0.24452 1.17443 0.81393 0.75818 0.36775 0.89280 0.87004 0.81681 -0.10055 -0.00706 0.03452 1.17462 0.81386 0.80028 0.26987 0.78788 0.82684 0.83380 0.11067 0.17682 0.12070 1.17439 0.81415 0.74323 0.67644 0.93709 0.87415 0.81883 0.29084 0.19916 0.25551 1.17442 0.81413 0.75104 0.68111 0.91734 0.86528 0.82940 0.21888 0.20149 0.27095 0.51177 0.28826 0.50725 0.22044 0.51223 0.28366 0.51351 0.26338 0.51286 0.24296 0.51421 0.22986 0.51837 0.24392 0.51739 0.29954 0.51387 0.29136 0.51206 0.24058 0.51081 0.23066 0.50704 0.23398 0.51186 0.26552 0.51086 0.28111 0.51357 0.26237 0.48920 0.17230 0.51558 0.25220 0.51298 0.26667 0.51218 0.25248 0.50750 0.23290 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.223337 -0.457621 -0.205759 0.416100 -0.211874 -0.521794 -0.539177 -0.292815 -0.111948 -0.141250 0.539638 -0.476332 -0.842839 -0.607758 0.379163 0.084675 -0.783786 -0.724037 0.199971 0.272310 0.204105 0.223110 0.244182 0.255937 0.237707 0.183065 0.194770 0.247358 0.258526 0.258980 0.222624 0.208025 0.224057 0.338504 0.232224 0.220354 0.235342 0.259603 0.00000 1.86485881e+00 -1.04013671e+00 1.77161695e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7400 -2.6438 4.5030 7.0522 -108.2818 -110.6301 -108.7279 11.2158 -9.6900 4.3314 0.9315 -1.4168 0.4854 11.2158 -9.6900 4.3314 93.2684 -1.6015 9.2645 -4.5716 -13.1568 46.6971 6.0462 -0.4850 4.5851 0.3708 -4057.1936 -1457.8754 -556.6404 215.6918 -120.7416 29.0616 14.6278 0.3148 -7.3944 -836.2280 -836.9175 -325.1701 46.2795 -23.5386 3.9469 0 -808.1861842 6.255E-9 1.948E-5 0.6925289,-1.0533801,0.3608512,8.3386947,-7.204284,3.220298 C01 [X(C15H20O3)] 1.8648588 -1.0401367 1.7716169 @ 0.000055996 0.000033805 0.000006243 -0.000025454 -0.000008272 -0.000045752 -0.000017864 0.000010672 -0.000033443 -0.000008552 0.000002861 0.000022726 -0.000022637 -0.000003674 0.000006469 0.000017148 0.000022686 -0.000006570 0.000074866 -0.000011224 -0.000059355 -0.000016887 0.000032881 0.000007069 -0.000058409 -0.000032078 0.000008346 -0.000004951 0.000000193 -0.000007177 -0.000012770 -0.000044509 -0.000000240 0.000004503 -0.000004424 -0.000008396 0.000000840 -0.000009843 0.000019442 0.000016788 0.000008848 -0.000003506 0.000035934 0.000011655 -0.000022716 -0.000020140 -0.000032142 0.000045685 -0.000022938 -0.000001925 0.000010133 -0.000010361 0.000016198 -0.000013082 0.000004980 0.000006017 0.000006382 -0.000005427 0.000004150 0.000008032 -0.000010792 -0.000012391 0.000004116 0.000000830 -0.000008533 0.000005445 -0.000000734 0.000024248 -0.000004476 -0.000002971 -0.000004609 -0.000005819 0.000009350 0.000003983 -0.000007159 0.000003493 -0.000018751 0.000013591 0.000006723 -0.000001520 0.000007005 -0.000005763 0.000003004 0.000012402 -0.000003255 -0.000007070 0.000000945 0.000008246 0.000009044 0.000005988 0.000005433 -0.000010445 -0.000003807 -0.000012659 -0.000003152 0.000003024 -0.000010227 0.000001029 -0.000003955 0.000042128 0.000008418 0.000046837 -0.000012592 0.000013019 -0.000002312 0.000007642 0.000007219 -0.000006112 -0.000006292 -0.000003479 -0.000002727 -0.000003228 -0.000001889 -0.000003280 228.1586999999999 AuxInfo=1/0/N:17,18,13,14,12,7,6,11,15,8,5,9,10,16,4,2,3,1/CRV:1.3,2.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s6s8;s2s4;s5;s10;s4;s11s12;s8;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000257274 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,13,14,12,7,6,11,15,8,5,9,10,16,4,2,3,1/CRV:1.3,2.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s6s8;s2s4;s5;s10;s4;s11s12;s8;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2399.inp" -scrdir="/scratch/" chk=000257274-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 000257274 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000431 0.000074 0.018124 0.005816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.0482329916 220 512 220 67 67 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,14,12,7,6,11,15,8,5,9,10,16,4,2,3,1/CRV:1.3,2.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s6s8;s2s4;s5;s10;s4;s11s12;s8;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956065 0.000000 2.334751 7.166052 0.000000 3.323750 2.443305 5.349533 0.000000 3.869794 3.815685 5.513769 1.580260 0.000000 2.514256 2.871795 4.798253 1.555791 2.547280 0.000000 3.209150 5.005438 4.341231 2.568604 1.541404 2.988470 0.000000 2.420197 5.299906 3.650748 3.074431 2.571103 2.635908 1.556106 0.000000 1.516217 4.377714 3.569776 2.623886 2.977208 1.529817 2.587119 1.555951 0.000000 4.735215 1.475167 6.863972 1.558513 2.522006 2.514517 3.903488 4.439658 3.913788 0.000000 5.181658 4.304183 6.619495 2.562173 1.528908 3.908201 2.585565 3.954090 4.468572 2.929392 0.000000 5.874870 2.497689 7.795213 2.583196 2.989361 3.914691 4.451863 5.389845 5.166115 1.540024 2.539430 0.000000 3.269100 2.916254 4.961495 1.552165 2.600750 2.556292 3.111771 3.779369 3.287315 2.555762 3.118286 3.097911 0.000000 6.177923 3.859902 7.875328 3.029320 2.556665 4.407657 3.946809 5.120292 5.350841 2.540003 1.524107 1.553307 3.704199 0.000000 2.368346 6.488189 2.490392 4.284028 3.879002 3.781478 2.527494 1.519565 2.382559 5.765918 5.104413 6.676783 4.568184 6.411784 0.000000 1.418101 6.236630 1.244305 4.306351 4.408056 3.694159 3.277692 2.439587 2.383113 5.821494 5.629707 6.812466 4.191464 6.852101 1.506678 0.000000 5.759305 5.504436 6.773353 3.665908 2.556957 4.980993 2.958086 4.499007 5.273420 4.211483 1.358546 3.639403 3.813351 2.519194 5.357451 5.931454 0.000000 3.648538 7.791148 3.037204 5.519470 4.873055 5.086412 3.404798 2.606295 3.682971 6.977304 5.945321 7.788715 5.798873 7.333446 1.354520 2.509466 5.982509 0.000000 4.374971 4.017779 6.122321 2.169131 1.117865 2.699284 2.159295 2.733595 3.160599 2.678211 2.136345 3.282260 3.524152 2.754108 4.205502 4.931818 3.245935 5.118505 0.000000 2.629134 2.612561 4.944409 2.189304 3.509953 1.104041 3.945418 3.543135 2.161634 2.849374 4.734954 4.288553 2.702966 5.086262 4.449374 4.005842 5.795247 5.790598 3.743919 0.000000 3.410554 3.010584 5.655554 2.180166 2.868709 1.110597 3.506236 3.036714 2.127426 2.588876 4.203904 4.049820 3.491673 4.481489 4.338917 4.495369 5.400767 5.544297 2.566704 1.770050 0.000000 4.159417 5.934314 4.932216 3.535883 2.187831 4.004910 1.106188 2.171638 3.518461 4.704837 2.791085 5.045124 4.098712 4.216356 2.891454 3.951999 2.813804 3.346708 2.543345 5.009183 4.364198 0.000000 3.028019 5.189869 3.835249 2.806611 2.177691 3.370371 1.106053 2.193048 2.945248 4.244414 2.887420 4.672890 2.746823 4.302272 2.623075 2.979493 2.960564 3.501291 3.081303 4.122867 4.140371 1.773871 0.000000 3.348945 5.720656 4.537301 3.641131 2.931103 3.108347 2.188345 1.105117 2.196391 4.770342 4.278347 5.730665 4.633395 5.324078 2.195586 3.350605 4.892476 2.890925 2.660996 4.089524 3.116433 2.422243 3.087946 0.000000 2.093688 4.944557 3.909973 3.538209 3.893149 2.162874 3.517493 2.191715 1.107777 4.619992 5.417285 5.986619 4.304804 6.205750 2.781357 2.816175 6.272323 3.909513 3.828943 2.567534 2.332236 4.313033 3.976279 2.412734 0.000000 5.122009 2.120194 7.303961 2.175294 2.717434 2.681149 4.116498 4.466547 4.018844 1.117400 3.258849 2.165104 3.506493 2.766889 5.914580 6.169413 4.615675 7.062448 2.390789 3.175491 2.279819 4.797494 4.708503 4.534916 4.533210 0.000000 6.822575 2.759801 8.827501 3.536900 3.977772 4.692260 5.484915 6.346257 6.045772 2.180827 3.492542 1.109682 4.097161 2.190931 7.687940 7.828650 4.555682 8.805574 4.068599 4.965738 4.647745 6.037454 5.768117 6.589832 6.769950 2.491757 0.000000 5.901307 2.729321 7.676688 2.857053 3.432705 4.278250 4.708472 5.738287 5.466357 2.174122 2.866475 1.105440 2.770696 2.197668 6.865536 6.820949 3.685083 7.993959 4.007066 4.498056 4.656443 5.355940 4.667765 6.255503 6.377651 3.083772 1.783882 0.000000 2.462757 3.795187 3.910803 2.207444 3.014164 2.697414 2.963523 3.403977 2.915128 3.506409 3.746169 4.166778 1.101914 4.608302 3.858147 3.257569 4.232924 5.076125 3.961208 2.802162 3.774753 3.977018 2.362001 4.408583 3.940495 4.337622 5.183912 3.848376 0.000000 3.744249 2.437577 5.520427 2.179688 3.530400 2.912385 4.166554 4.659680 3.869867 2.663033 3.984835 3.250287 1.103421 4.243217 5.423588 4.847346 4.749301 6.704583 4.320860 2.644737 3.786779 5.178331 3.824251 5.484779 4.755358 3.697144 4.060104 2.783317 1.777049 0.000000 4.139612 3.521841 5.528756 2.213788 2.750133 3.515532 3.298598 4.333240 4.166459 2.956790 2.704291 2.928821 1.104480 3.313425 5.079660 4.834520 3.121979 6.183032 3.783733 3.780694 4.358656 4.091572 2.797381 5.165518 5.234607 3.943611 3.962932 2.367852 1.788404 1.793864 0.000000 6.575257 4.183082 8.358235 3.471039 2.854065 4.596605 4.260859 5.253599 5.531397 2.826768 2.161030 2.176971 4.476698 1.111603 6.652656 7.250441 3.196229 7.521108 2.592462 5.355312 4.402606 4.419746 4.851958 5.227171 6.245522 2.592728 2.464582 3.096389 5.341253 5.006309 4.265517 0.000000 7.100198 4.679817 8.663997 4.016229 3.509081 5.460229 4.756215 6.057414 6.370718 3.500481 2.175513 2.195583 4.429285 1.104720 7.267054 7.705366 2.632319 8.116160 3.775316 6.093599 5.580071 4.891494 4.985031 6.284113 7.264229 3.790748 2.553862 2.506996 5.332667 4.920102 3.810734 1.781769 0.000000 5.941933 0.990040 8.155463 3.312262 4.535814 3.791444 5.841150 6.194898 5.314881 2.026460 4.817497 2.610691 3.781279 4.070203 7.434759 7.223442 6.024882 8.722421 4.633982 3.536200 3.759725 6.706427 6.062561 6.537092 5.827307 2.442317 2.454152 2.892550 4.721005 3.243751 4.229741 4.303527 4.765425 0.000000 5.442143 6.119800 6.112110 4.011968 2.836262 5.139509 2.624446 4.149524 5.117187 4.878703 2.156348 4.541941 4.020096 3.533759 4.739500 5.365635 1.094885 5.208387 3.594599 5.974957 5.661642 2.293288 2.439831 4.618466 6.115655 5.291644 5.527848 4.523869 4.152148 5.051953 3.400769 4.145532 3.726523 6.753948 0.000000 6.798739 6.093636 7.767068 4.543882 3.553414 5.948198 4.054056 5.594137 6.341308 4.840924 2.141749 3.946020 4.585832 2.749714 6.430078 6.978234 1.096649 7.000914 4.154375 6.710446 6.334293 3.840854 4.000455 5.954333 7.343265 5.261150 4.704219 3.895472 5.093257 5.409759 3.739209 3.449875 2.395802 6.485522 1.861021 0.000000 4.509989 8.208595 4.129518 5.891254 4.995034 5.543158 3.582961 2.924921 4.238016 7.250903 5.969752 7.980833 6.357591 7.341923 2.148125 3.518350 5.956959 1.095695 5.075050 6.374423 5.839820 3.215865 3.902267 2.846950 4.420090 7.210602 8.960804 8.289396 5.768860 7.323805 6.662891 7.408555 8.091461 9.092396 5.191122 6.933528 0.000000 4.075322 8.577313 2.783722 6.351427 5.818120 5.887325 4.324399 3.571834 4.439425 7.856600 6.847512 8.668445 6.437659 8.267092 2.126210 2.730901 6.788452 1.096105 6.150412 6.468903 6.429604 4.296958 4.213329 3.947455 4.613630 8.017595 9.709721 8.782829 5.591036 7.292165 6.812604 8.524886 9.017191 9.534031 5.936634 7.774694 1.877364 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,14,12,7,6,11,15,8,5,9,10,16,4,2,3,1/CRV:1.3,2.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s6s8;s2s4;s5;s10;s4;s11s12;s8;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7711318 0.2963268 0.2463777 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= 11026 NPrTT= 55716 LenC2= 10236 LenP2D= 34063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.25D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.798720010727 -807.925436384040 -0.126716373313 -807.998070670688 -0.072634286648 -807.312105944766 0.685964725923 -808.125390547462 -0.813284602697 -808.166251923720 -0.040861376258 -808.184940376945 -0.018688453225 -808.185965791706 -0.001025414760 -808.186025634899 -0.000059843193 -808.186039100641 -0.000013465742 -808.186259415104 -0.000220314463 -808.186259478138 -0.000000063034 -808.186259699742 -0.000000221605 -808.186259905852 -0.000000206110 -808.186259964695 -0.000000058843 -808.186259967828 -0.000000003133 -808.186259968228 -0.000000000400 -808.186259968263 -0.000000000035 -808.186259968228 0.000000000035 -808.186259968 19 8.041511529848e+02 -4.706050498169e+03 1.682664852224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908140. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 2.11D+02 6.88D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 6.45D+01 2.12D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.63D-01 4.23D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.22D-05 9.15D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.43D-09 8.86D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.50D-13 6.79D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.76D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 522 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.236 -15.169 164.235 -5.728 2.642 129.473 294.638 -42.206 295.921 -26.636 4.907 249.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3404.100S 2018-02-16T11:25:25.000+01:00 -18.79754 -18.76282 -18.75548 -10.02193 -9.96790 -9.95462 -9.93563 -9.93056 -9.92018 -9.91937 -9.91736 -9.91630 -9.90860 -9.90701 -9.90498 -9.90076 -9.89083 -9.86841 -0.99707 -0.93303 -0.93103 -0.78934 -0.75951 -0.72995 -0.70560 -0.68350 -0.66868 -0.62223 -0.60836 -0.59495 -0.57759 -0.55683 -0.52504 -0.50009 -0.48706 -0.46915 -0.46024 -0.45324 -0.43415 -0.42464 -0.41867 -0.41121 -0.39544 -0.38340 -0.38282 -0.37231 -0.37083 -0.36529 -0.35737 -0.35133 -0.34866 -0.33955 -0.32836 -0.32475 -0.31920 -0.31139 -0.30448 -0.29655 -0.28954 -0.28249 -0.27069 -0.26689 -0.24764 -0.24093 -0.22654 -0.22083 -0.21859 -0.08964 -0.02766 0.01756 0.03760 0.04649 0.07059 0.07912 0.08666 0.08998 0.09615 0.10720 0.11246 0.11313 0.12043 0.12890 0.13465 0.13602 0.13913 0.14257 0.14675 0.15078 0.15116 0.16367 0.16589 0.16952 0.17365 0.17636 0.18054 0.19327 0.19970 0.20197 0.20544 0.22125 0.22356 0.22623 0.22957 0.23318 0.24463 0.24908 0.25523 0.27180 0.27873 0.28219 0.28733 0.29821 0.30511 0.31304 0.32412 0.32878 0.34292 0.34672 0.35763 0.36989 0.37061 0.37464 0.38525 0.39289 0.39804 0.40048 0.41395 0.42225 0.42947 0.43611 0.45041 0.45197 0.47312 0.47492 0.48004 0.48657 0.50135 0.50386 0.51896 0.52774 0.53844 0.54374 0.54952 0.56581 0.58270 0.59251 0.60258 0.61202 0.61905 0.62832 0.65691 0.67834 0.72167 0.75704 0.77176 0.77275 0.78515 0.80018 0.81478 0.85005 0.86185 0.87442 0.88370 0.88827 0.91216 0.92941 0.94451 0.95283 0.96007 0.97004 0.97620 0.98946 1.01584 1.02557 1.05148 1.06188 1.07372 1.07960 1.09797 1.10374 1.12865 1.13767 1.15343 1.16254 1.18243 1.20526 1.21353 1.22882 1.23468 1.26178 1.27784 1.29012 1.30606 1.34698 1.38953 1.41419 1.47915 1.51704 1.56422 1.68776 1.73628 1.81583 22.36246 22.44214 22.52344 22.52912 22.56052 22.60671 22.62516 22.65311 22.66759 22.68362 22.68425 22.68974 22.70468 22.73613 22.74302 41.53069 41.53341 41.56439 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.223318 -0.457622 -0.205748 0.415781 -0.211943 -0.521680 -0.539112 -0.292847 -0.111993 -0.141219 0.539677 -0.476373 -0.842736 -0.607728 0.379177 0.084651 -0.783801 -0.724037 0.200024 0.272309 0.204099 0.223102 0.244188 0.255944 0.237716 0.183088 0.194778 0.247365 0.258543 0.258979 0.222624 0.208036 0.224057 0.338507 0.232223 0.220347 0.235338 0.259604 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 O O O C C C C C C C C C C C C C C C -0.223318 -0.119115 -0.205748 0.415781 -0.011919 -0.045272 -0.071822 -0.036903 0.125723 0.041868 0.539677 -0.034230 -0.102591 -0.175635 0.379177 0.084651 -0.331231 -0.229095 0.00000 1.83295926e+00 1.07901919e+00 -1.78163069e+00 1.95236488e+02 -1.51685299e+01 1.64235265e+02 -5.72829447e+00 2.64188480e+00 1.29473075e+02 -19.6201 -5.9272 -0.0009 -0.0008 -0.0003 2.9528 53.6086 69.1927 101.5036 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 53.5476 69.1916 101.4916 110.8783 142.7192 174.3753 193.0282 216.6664 225.0280 238.7643 253.5791 272.0375 281.2365 304.0780 312.6345 337.9582 351.7770 389.2742 419.6237 434.8357 459.9393 475.2847 510.3134 533.7325 547.8102 603.6595 608.2868 656.6019 674.4605 688.9396 708.7645 733.6665 752.9354 787.7615 814.0705 830.3936 839.8393 857.3652 895.3317 926.8766 928.5816 936.2589 941.8461 957.8782 985.1825 990.4634 992.5389 1003.4947 1026.7092 1042.4877 1043.8245 1070.7777 1094.4588 1105.3671 1128.6154 1146.1443 1161.2893 1171.7692 1183.9083 1192.3271 1215.6956 1231.2166 1247.3499 1256.3693 1263.7856 1292.9443 1296.1578 1308.9068 1314.6820 1320.4860 1323.3832 1331.4980 1352.7511 1363.3270 1365.1826 1377.3694 1398.4191 1421.5275 1432.8950 1446.8217 1461.6336 1466.6908 1476.7875 1491.7944 1500.0339 1664.9118 1676.5328 1684.3744 2885.3304 2895.3283 2951.9654 2966.4784 2976.3525 2993.9825 2995.6717 2998.0193 3025.8723 3043.3227 3055.3546 3056.1620 3062.2201 3088.5262 3095.8461 3096.5332 3102.0352 3194.6060 3205.1942 3567.4458 4.6552 5.7538 4.0740 3.7325 4.0334 4.3873 1.6517 4.0995 1.6021 3.7569 1.1514 2.1831 3.2376 2.8808 3.5438 2.0972 3.5423 2.9664 4.0092 3.9406 3.1078 2.4946 3.6789 2.8171 2.7124 4.2717 6.0172 3.3165 2.2611 1.7282 2.3029 3.0417 1.7409 2.4593 3.1769 3.2181 2.2553 2.0628 2.2360 2.0899 1.9815 1.4179 2.3617 1.9895 1.5381 1.7951 2.4363 2.1264 2.0131 1.9804 3.8801 2.3678 2.0486 2.0626 1.5596 2.0288 1.6136 1.3783 1.6687 1.6594 1.6985 1.2623 1.8115 1.8047 1.7844 1.5348 1.2866 1.4090 1.5106 1.3338 1.4226 1.5431 1.4993 1.7925 1.3695 1.4293 1.2505 1.1725 1.1648 1.0794 1.0942 1.0824 1.0822 1.0638 1.0544 5.3001 7.6340 9.5689 1.0810 1.0818 1.0663 1.0684 1.0648 1.0427 1.0631 1.0759 1.0875 1.0946 1.0995 1.0990 1.0925 1.0986 1.0629 1.0618 1.0987 1.1128 1.1154 1.0662 0.0079 0.0162 0.0247 0.0270 0.0484 0.0786 0.0363 0.1134 0.0478 0.1262 0.0436 0.0952 0.1509 0.1569 0.2041 0.1411 0.2583 0.2648 0.4159 0.4390 0.3874 0.3320 0.5645 0.4728 0.4796 0.9171 1.3118 0.8424 0.6060 0.4833 0.6816 0.9646 0.5815 0.8992 1.2404 1.3074 0.9372 0.8934 1.0561 1.0578 1.0067 0.7323 1.2344 1.0755 0.8796 1.0375 1.4141 1.2616 1.2503 1.2681 2.4908 1.5996 1.4458 1.4848 1.1704 1.5703 1.2821 1.1150 1.3781 1.3899 1.4790 1.1274 1.6606 1.6784 1.6792 1.5117 1.2736 1.4222 1.5383 1.3703 1.4680 1.6118 1.6165 1.9629 1.5038 1.5976 1.4408 1.3960 1.4090 1.3312 1.3773 1.3719 1.3906 1.3948 1.3978 8.6560 12.6423 15.9952 5.3025 5.3432 5.4746 5.5392 5.5577 5.5068 5.6208 5.6977 5.8666 5.9730 6.0474 6.0477 6.0359 6.1746 6.0023 5.9986 6.2288 6.6915 6.7511 7.9947 1.6927 1.6134 1.3347 0.8343 0.2572 1.2629 6.3960 4.3381 6.5717 1.5615 112.2347 0.8424 6.0711 0.9800 17.1603 2.5595 2.4045 0.9561 0.4307 1.6160 1.6761 0.6996 0.1539 2.8918 2.4283 2.4418 7.8841 19.8180 7.3546 0.8731 1.7864 0.5605 0.3203 11.0552 17.1001 27.1580 0.8414 10.5926 5.8277 50.9342 7.2115 73.6986 9.9221 41.0218 44.7096 33.6498 73.2045 13.4928 2.6995 5.1896 171.2254 3.4581 4.7616 13.2969 32.3879 0.9083 18.5774 14.9160 2.1495 2.5487 25.6754 17.3562 22.6606 18.1150 11.8609 6.7427 0.4694 1.2697 16.9882 3.5140 2.6682 8.4625 2.2872 3.8784 5.0300 7.3706 18.3551 18.4161 11.6478 12.7343 17.5720 10.6357 4.6744 1.2085 8.4715 27.0850 93.2964 189.8841 2.9073 84.4440 30.9617 16.1837 65.0436 9.8386 56.7516 12.0055 19.3392 32.4680 10.5681 55.7422 7.7394 15.2746 8.0508 4.5942 9.4337 21.6311 3.2733 2.8582 8 8 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