Gaussian 09 GINC-KIMIK2022 CBGUSER 000158158 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.63369999999986 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41ClOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7540.inp" -scrdir="/scratch/" chk=000158158.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 000158158 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 35 16 16 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 1 1 1 34.9688527 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 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 40 20 41 1.7209 1.3634 1.4312 1.2235 1.4905 1.5007 1.4919 1.4925 1.4911 1.4753 1.0857 1.4743 1.0869 1.0956 1.0957 1.0955 1.0954 1.0955 1.0958 1.3468 1.0893 1.5034 1.5025 1.0949 1.0949 1.0951 1.0949 1.0951 1.0939 1.5005 1.0972 1.0973 1.3903 1.3905 1.3949 1.0864 1.3949 1.0865 1.3948 1.0871 1.3949 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|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 115.4449 116.7785 120.3727 119.093 117.3039 113.4985 119.7438 118.093 117.8912 117.8141 113.2141 120.416 117.079 118.2001 117.7802 113.5268 113.1807 110.3794 110.5499 106.937 107.6847 107.8947 110.6211 113.2079 110.3217 107.8713 107.7907 106.8054 127.7195 115.029 117.2471 126.4165 109.5276 124.0559 121.1616 123.7899 115.0486 110.2349 110.2534 112.3666 108.5299 107.6542 107.6735 110.1718 110.1249 112.9169 108.4516 107.5383 107.4881 109.0545 109.698 109.7347 110.2167 110.2305 107.8936 119.6901 119.662 120.6479 119.6708 120.9193 119.4097 119.6734 120.9236 119.4029 120.0128 119.1867 120.8004 120.0017 119.1917 120.8066 120.0062 120.0005 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 2 2 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 18 -0.005 179.9737 179.9953 59.1993 -59.1692 -143.1635 1.8831 1.2693 146.3159 1.156 146.2429 -142.0459 3.041 -26.9387 92.872 -147.8318 41.7151 161.5258 -79.178 -173.7631 -53.9523 65.3439 -79.496 41.7087 161.3287 -148.7871 -27.5823 92.0377 66.0159 -172.7794 -53.1594 139.177 -3.4231 -2.4006 -145.0007 86.411 -94.3769 156.5059 -24.282 -60.2263 118.9858 85.7008 -94.3198 155.3464 -24.6743 -60.5336 119.4457 -179.9947 0.0137 0.8083 -179.1832 120.1442 -120.0515 0.065 -59.8635 59.9408 -179.9427 120.3018 -120.1121 0.0464 -59.6903 59.8959 -179.9457 -90.0609 90.0035 30.417 -149.5185 149.4075 -30.5281 -179.9343 0.1989 0.0006 -179.8661 179.9387 -0.1799 0.0037 179.8851 -0.0023 -179.9794 179.8665 -0.1106 -0.0064 179.9797 -179.8896 0.0966 179.9495 -0.0004 -0.0739 179.9763 -179.9451 0.0047 0.069 -179.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11404 LenP2D= 35684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.53D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00168 0.00414 0.00559 0.00744 0.00757 0.00825 0.00892 0.01437 0.01640 0.01813 0.02060 0.02156 0.02158 0.02160 0.02168 0.02170 0.02189 0.02195 0.02238 0.02264 0.02278 0.02556 0.02985 0.03081 0.04134 0.04534 0.04980 0.05744 0.05784 0.05989 0.06019 0.06685 0.06814 0.07053 0.07240 0.07280 0.07406 0.09379 0.10528 0.11356 0.12626 0.13850 0.15593 0.15812 0.15898 0.15967 0.15997 0.16001 0.16003 0.16005 0.16015 0.16022 0.16036 0.16060 0.16072 0.16100 0.16147 0.16204 0.16243 0.16559 0.18241 0.19468 0.21295 0.21752 0.22094 0.23106 0.23303 0.23879 0.24723 0.25002 0.25095 0.25382 0.25792 0.27121 0.28069 0.30893 0.31317 0.32167 0.32872 0.33015 0.33261 0.33843 0.33956 0.34011 0.34130 0.34165 0.34175 0.34201 0.34208 0.34224 0.34247 0.34249 0.34253 0.34306 0.34580 0.34667 0.35006 0.35125 0.35161 0.35200 0.35238 0.35278 0.35373 0.35389 0.37161 0.38950 0.40082 0.42694 0.42886 0.46476 0.46709 0.47346 0.49900 0.51809 0.58443 0.94683 RFO step: Lambda=-1.79249653D-07. 1 2 0.00166356 0.00000090 0.00000040 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.44833 2.66073 2.83739 2.37979 2.90381 2.95299 2.88638 2.88946 2.97117 2.80614 2.07132 2.79583 2.06621 2.08311 2.09080 2.09163 2.09083 2.08554 2.08959 2.58394 2.07837 2.87233 2.86921 2.09500 2.09496 2.08598 2.09411 2.09439 2.08140 2.85039 2.08838 2.08716 2.68081 2.67573 2.66634 2.07070 2.67138 2.07140 2.66370 2.06685 2.65889 2.06655 2.01105 2.05502 2.08943 2.08860 2.01634 1.98226 2.16338 1.97299 2.09703 1.94468 2.02424 2.14162 2.01938 2.05809 2.04125 1.98912 1.95253 1.91441 1.93321 1.89465 1.88563 1.88154 1.92408 1.96991 1.92250 1.88223 1.88435 1.87806 2.21150 2.02450 2.04719 2.13481 1.92553 2.22273 2.10458 2.17842 2.00019 1.93804 1.93761 1.95486 1.85845 1.88532 1.88580 1.92621 1.93017 1.98081 1.85817 1.87966 1.88386 1.88013 1.88091 1.88670 1.97042 1.95552 1.88712 2.10277 2.10661 2.07378 2.11167 2.08888 2.08260 2.11366 2.09096 2.07857 2.07063 2.11126 2.10129 2.06862 2.11081 2.10376 2.07710 2.07808 2.12800 -0.01125 3.11459 2.91622 0.78525 -1.25051 -2.46779 0.13889 0.06536 2.67204 -0.03716 2.53991 -2.50604 0.07104 -0.62042 1.48303 -2.72531 0.61242 2.71587 -1.49246 3.09355 -1.08618 0.98867 -1.43193 0.67401 2.77352 -2.64860 -0.54266 1.55685 1.12496 -3.05229 -0.95278 2.31202 -0.16190 -0.14092 -2.61484 2.67914 -0.45979 -2.33677 0.80749 0.08653 -3.05239 2.44403 -0.71431 -2.63494 0.48991 -0.14183 2.98302 -3.12907 0.01074 0.00983 -3.13355 2.10838 -2.11083 -0.00106 -1.03159 1.03238 -3.14104 2.13373 -2.09795 0.02206 -1.00956 1.04195 -3.12123 -1.22206 1.92784 0.85253 -2.28075 2.98822 -0.14507 -3.13519 0.01525 -0.00175 -3.13449 3.13074 -0.01427 -0.00268 3.13550 0.00458 -3.14051 3.13736 -0.00774 0.00411 -3.14015 -3.13409 0.00483 3.13770 -0.00312 -0.00041 -3.14123 3.14120 -0.00117 0.00226 -3.14011 0.00006 0.00010 0.00000 -0.00008 -0.00004 -0.00002 0.00000 -0.00004 0.00005 0.00008 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00006 0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00004 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00008 0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 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0.00014 -0.00010 -0.00003 0.00000 0.00007 0.00007 -0.00008 -0.00007 -0.00002 -0.00007 0.00017 -0.00002 0.00004 0.00007 0.00005 -0.00008 -0.00005 -0.00003 0.00001 0.00002 0.00002 -0.00008 0.00005 -0.00001 0.00001 0.00001 -0.00009 0.00006 0.00003 -0.00006 0.00006 0.00000 -0.00005 -0.00007 0.00012 -0.00015 0.00006 -0.00110 -0.00117 -0.00118 -0.00023 0.00009 -0.00019 0.00012 -0.00034 0.00017 -0.00016 0.00035 0.00004 0.00004 0.00012 0.00024 0.00024 0.00031 0.00003 0.00004 0.00011 0.00089 0.00080 0.00083 0.00073 0.00063 0.00067 0.00094 0.00084 0.00088 -0.00007 0.00023 -0.00011 0.00020 0.00169 0.00155 0.00142 0.00129 0.00137 0.00124 0.00019 0.00041 0.00017 0.00040 -0.00027 -0.00004 0.00016 0.00044 0.00030 0.00058 -0.00033 -0.00032 -0.00021 -0.00058 -0.00058 -0.00046 -0.00030 -0.00033 -0.00021 -0.00003 -0.00006 0.00005 0.00084 0.00099 0.00091 0.00106 0.00082 0.00097 0.00020 0.00035 0.00006 0.00021 -0.00011 -0.00040 0.00003 -0.00025 -0.00009 0.00019 -0.00024 0.00004 -0.00010 -0.00025 0.00019 0.00003 0.00000 0.00002 -0.00028 -0.00026 0.00009 0.00007 0.00024 0.00022 0.00027 0.00029 -0.00007 -0.00008 -0.00005 -0.00039 0.00006 -0.00008 0.00058 0.00018 0.00008 -0.00010 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00013 0.00006 -0.00018 -0.00016 0.00007 0.00000 -0.00016 0.00010 -0.00021 -0.00011 0.00031 0.00038 0.00005 0.00005 -0.00053 0.00000 -0.00005 -0.00001 -0.00004 0.00011 -0.00006 0.00006 -0.00002 -0.00010 0.00011 -0.00003 0.00003 0.00002 -0.00007 -0.00001 0.00007 -0.00007 -0.00021 0.00027 0.00001 -0.00029 0.00028 -0.00007 0.00012 -0.00013 0.00000 -0.00001 0.00009 0.00002 0.00003 -0.00017 -0.00002 -0.00010 0.00026 -0.00003 0.00009 0.00012 0.00002 -0.00014 -0.00004 0.00007 -0.00009 0.00002 0.00002 -0.00010 0.00008 -0.00001 -0.00001 0.00003 -0.00009 0.00005 0.00004 -0.00006 0.00009 -0.00003 -0.00007 -0.00006 0.00013 0.00054 0.00053 -0.00034 -0.00040 -0.00046 -0.00044 0.00015 -0.00065 -0.00005 -0.00041 0.00042 -0.00028 0.00055 -0.00009 0.00001 0.00006 0.00026 0.00036 0.00041 0.00017 0.00026 0.00031 0.00086 0.00073 0.00077 0.00050 0.00038 0.00041 0.00068 0.00056 0.00059 -0.00020 0.00053 -0.00032 0.00040 0.00016 0.00001 -0.00035 -0.00050 -0.00038 -0.00054 0.00175 0.00174 0.00183 0.00181 0.00093 0.00091 0.00026 0.00069 0.00042 0.00084 -0.00063 -0.00061 -0.00049 -0.00102 -0.00099 -0.00088 -0.00075 -0.00075 -0.00051 -0.00034 -0.00035 -0.00011 -0.00010 -0.00003 0.00001 0.00008 -0.00014 -0.00007 0.00017 0.00022 0.00010 0.00015 -0.00012 -0.00032 -0.00005 -0.00025 -0.00006 0.00013 -0.00011 0.00008 -0.00004 -0.00017 0.00017 0.00003 -0.00007 -0.00002 -0.00026 -0.00022 0.00011 0.00007 0.00025 0.00020 3.44860 2.66102 2.83733 2.37971 2.90375 2.95260 2.88645 2.88938 2.97175 2.80631 2.07140 2.79573 2.06624 2.08309 2.09079 2.09161 2.09084 2.08557 2.08957 2.58397 2.07837 2.87228 2.86919 2.09499 2.09493 2.08598 2.09414 2.09437 2.08139 2.85041 2.08837 2.08717 2.68079 2.67575 2.66637 2.07070 2.67138 2.07141 2.66366 2.06685 2.65884 2.06654 2.01092 2.05507 2.08926 2.08844 2.01642 1.98226 2.16321 1.97309 2.09682 1.94458 2.02456 2.14200 2.01943 2.05814 2.04072 1.98912 1.95248 1.91440 1.93317 1.89476 1.88556 1.88161 1.92406 1.96981 1.92262 1.88219 1.88438 1.87808 2.21143 2.02449 2.04726 2.13474 1.92532 2.22300 2.10459 2.17813 2.00047 1.93797 1.93772 1.95473 1.85844 1.88532 1.88590 1.92623 1.93020 1.98065 1.85815 1.87956 1.88411 1.88010 1.88100 1.88681 1.97044 1.95538 1.88708 2.10284 2.10652 2.07380 2.11169 2.08878 2.08268 2.11364 2.09094 2.07859 2.07054 2.11131 2.10133 2.06856 2.11090 2.10372 2.07704 2.07802 2.12812 -0.01071 3.11512 2.91588 0.78485 -1.25098 -2.46823 0.13905 0.06471 2.67199 -0.03757 2.54034 -2.50632 0.07158 -0.62051 1.48304 -2.72525 0.61268 2.71623 -1.49206 3.09371 -1.08592 0.98898 -1.43107 0.67474 2.77428 -2.64810 -0.54228 1.55726 1.12564 -3.05173 -0.95219 2.31183 -0.16137 -0.14124 -2.61443 2.67930 -0.45978 -2.33711 0.80699 0.08615 -3.05293 2.44578 -0.71257 -2.63311 0.49172 -0.14091 2.98393 -3.12881 0.01142 0.01024 -3.13271 2.10775 -2.11143 -0.00156 -1.03261 1.03139 3.14126 2.13298 -2.09870 0.02154 -1.00990 1.04160 -3.12134 -1.22216 1.92781 0.85254 -2.28067 2.98808 -0.14514 -3.13502 0.01547 -0.00165 -3.13435 3.13062 -0.01459 -0.00273 3.13525 0.00452 -3.14038 3.13724 -0.00766 0.00408 -3.14032 -3.13393 0.00487 3.13763 -0.00314 -0.00067 -3.14145 3.14132 -0.00110 0.00251 -3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.006395 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.680904e-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 R41 R42 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 40 20 41 1.8248 1.408 1.5015 1.2593 1.5366 1.5627 1.5274 1.529 1.5723 1.4849 1.0961 1.4795 1.0934 1.1023 1.1064 1.1068 1.1064 1.1036 1.1058 1.3674 1.0998 1.52 1.5183 1.1086 1.1086 1.1039 1.1082 1.1083 1.1014 1.5084 1.1051 1.1045 1.4186 1.4159 1.411 1.0958 1.4136 1.0961 1.4096 1.0937 1.407 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 115.2244 117.7439 119.7158 119.6678 115.528 113.5749 123.9523 113.0442 120.1509 111.4221 115.9806 122.7059 115.702 117.92 116.9551 113.9683 111.8716 109.6874 110.7648 108.5554 108.0384 107.8045 110.2415 112.8672 110.1513 107.8437 107.9656 107.6052 126.7094 115.995 117.2954 122.3153 110.3245 127.3531 120.5837 124.8141 114.6022 111.0415 111.0166 112.0052 106.4811 108.021 108.0486 110.3639 110.5906 113.4923 106.4654 107.6969 107.937 107.7236 107.7683 108.0997 112.8966 112.0432 108.1238 120.48 120.6997 118.8187 120.99 119.684 119.3241 121.1037 119.8029 119.0931 118.6386 120.9663 120.3948 118.523 120.9405 120.5363 119.0093 119.0653 121.9253 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 2 2 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 -0.6448 178.453 167.0872 44.9917 -71.6492 -141.3937 7.9581 3.7448 153.0966 -2.1292 145.5263 -143.5855 4.07 -35.5475 84.9714 -156.1485 35.089 155.6079 -85.5119 177.2473 -62.2338 56.6464 -82.0438 38.6178 158.9108 -151.7536 -31.092 89.201 64.4553 -174.8831 -54.5901 132.4691 -9.276 -8.074 -149.8191 153.5034 -26.3438 -133.887 46.2658 4.9579 -174.8893 140.0324 -40.9268 -150.971 28.0697 -8.1264 170.9144 -179.2823 0.6151 0.5631 -179.5395 120.8015 -120.9414 -0.061 -59.1059 59.1512 180.0316 122.2536 -120.2036 1.2638 -57.8435 59.6993 -178.8333 -70.019 110.457 48.8466 -130.6773 171.2121 -8.3119 -179.6332 0.8739 -0.1004 -179.5933 179.3781 -0.8174 -0.1537 179.6508 0.2626 -179.938 179.7573 -0.4434 0.2356 -179.9171 -179.5703 0.277 179.7768 -0.1787 -0.0237 -179.9792 179.9776 -0.067 0.1296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63369999999986 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41ClOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.610540 0.000000 8.677419 2.310059 0.000000 9.125494 3.211130 3.379612 0.000000 10.075494 3.659009 2.921716 1.490498 0.000000 8.674960 2.318632 2.385555 1.500659 1.491064 0.000000 8.916858 3.407764 3.563616 1.491878 2.539876 2.579692 0.000000 9.351328 4.160607 4.770146 1.492511 2.588200 2.556239 2.495782 0.000000 11.139843 4.845995 4.117315 2.565137 1.475289 2.541222 3.811050 2.977214 0.000000 7.968764 1.363370 1.223530 2.581800 2.544485 1.474293 2.972738 3.824808 3.772880 0.000000 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10.603259 3.781874 2.408040 1.394873 2.789673 0.000000 2.703316 4.438820 6.382219 7.336191 8.015543 6.562667 7.370612 7.775476 9.027383 5.740202 10.312344 11.331243 10.994768 3.781857 2.408285 2.789850 1.394942 2.415893 0.000000 1.720946 4.938176 6.961564 7.606605 8.474588 7.079190 7.411287 7.986839 9.582978 6.286749 10.807849 11.911996 11.338170 4.281268 2.780796 2.416120 2.416083 1.394842 1.394886 0.000000 10.494595 3.974484 2.642781 2.219067 1.085662 2.216440 2.700196 3.496497 2.148904 2.715975 2.917616 4.327107 3.129610 4.958753 6.261965 6.824775 7.155737 8.132534 8.412238 8.844968 0.000000 8.567344 2.640508 3.120765 2.217710 2.217035 1.086878 3.483768 2.704594 2.710304 2.152698 4.001448 4.933727 4.975476 3.998029 4.855204 5.668240 5.284040 6.719457 6.398756 7.039894 3.103317 0.000000 9.085068 3.349105 2.960523 2.170871 2.669784 2.792756 1.095557 3.459741 4.078176 2.731538 4.794933 6.284180 4.591506 4.107229 5.150128 5.255874 6.342103 6.524251 7.427233 7.505747 2.409714 3.841106 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4.636826 4.067205 4.849385 4.977185 4.351207 5.189829 6.805936 5.965672 7.576198 6.713253 6.819661 6.572478 8.812627 7.911252 8.168861 6.606994 7.643023 5.926640 1.789006 0.000000 4.964181 3.030553 4.540570 5.722800 6.359562 4.837648 5.839330 6.284967 7.440502 4.013869 8.556935 9.706649 8.993210 2.748529 2.180095 1.095770 3.434659 2.169319 3.925978 3.418795 6.635702 4.765065 5.729699 6.914330 5.323240 7.321856 6.457734 5.827747 7.498449 10.628523 10.011092 9.594545 9.311385 9.950194 8.338944 2.708033 3.817200 0.000000 4.963048 3.675953 5.199697 7.360667 7.028306 5.870153 7.900575 8.273189 7.686119 4.833825 8.256750 9.209077 8.350176 2.752667 2.179267 3.436237 1.096138 3.923929 2.169503 3.416196 7.064890 5.700291 7.454498 8.960247 7.976040 9.300491 8.105729 8.368148 7.972427 10.225734 9.023162 9.345093 8.128987 9.429686 7.845295 3.627116 2.409160 4.344644 0.000000 2.921655 5.128721 6.961145 7.958811 8.577197 7.009691 8.223361 8.264397 9.472523 6.331320 10.582431 11.565499 11.138822 4.725114 3.457173 2.185212 3.921506 1.093729 3.449231 2.177882 8.965975 6.665055 8.207799 9.278601 7.640240 9.327086 8.244746 7.704611 9.362557 12.559971 11.771852 11.326416 11.352835 12.148014 10.584163 4.921925 5.606047 2.510454 5.017592 0.000000 2.923032 5.536417 7.408083 9.209608 9.086279 7.760781 9.796773 9.864698 9.669401 6.881764 10.343595 11.154119 10.627801 4.727574 3.457405 3.923765 2.187215 3.450459 1.093571 2.176966 9.289409 7.366145 9.493369 10.890643 9.679223 10.952473 9.594421 9.772087 9.749810 12.223778 10.946849 11.119488 10.406228 11.726764 10.200626 5.480884 4.759479 5.019508 2.508949 4.347254 0.000000 0.5795890 0.0940768 0.0904473 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11276 LenP2D= 34934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.56D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1269.21203546057 -1269.28093935737 -0.068903896801 -1269.56042897139 -0.279489614015 -1268.11837318426 1.442055787123 -1269.51363105202 -1.395257867754 -1269.68844338157 -0.174812329548 -1269.68928666419 -0.000843282619 -1269.68976900438 -0.000482340194 -1269.68988037760 -0.000111373225 -1269.68989014387 -0.000009766263 -1269.69030728091 -0.000417137046 -1269.69030762944 -0.000000348523 -1269.69030760804 0.000000021398 -1269.69030794440 -0.000000336361 -1269.69030798459 -0.000000040191 -1269.69030798630 -0.000000001707 -1269.69030798655 -0.000000000248 -1269.69030798660 -0.000000000051 -1269.69030799 18 1.265848016691e+03 -6.114533900691e+03 2.010903004666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81365816e-01 4.93504454e-01 -2.68397932e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 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 1 1 1 -0.039242504 0.021155100 -0.010342594 -0.002288580 0.016958050 -0.011113658 -0.003999556 -0.039885865 0.028365897 -0.006229422 0.023640075 0.010859401 0.034122986 -0.015730000 -0.004985548 -0.014873992 -0.015761828 -0.011887944 -0.007842390 0.004039974 0.013262088 0.001639391 0.011398181 -0.008111137 -0.001008042 -0.006803773 -0.011237279 0.021124039 0.026209215 -0.021796511 0.004936044 0.001394280 0.001717905 -0.002301679 -0.001697411 -0.001800537 -0.004712544 -0.000494866 0.002388012 -0.026962751 -0.014554318 0.010577095 0.022884722 -0.011808093 0.005528468 -0.003939179 0.006525499 0.005368894 -0.005184779 -0.001861855 -0.007792717 -0.003075007 0.010594425 0.011392314 -0.005049803 -0.005379832 -0.013763084 0.025814207 -0.013827590 0.006791995 -0.004558589 -0.003384671 0.007984875 -0.001202642 0.002725503 -0.005725974 -0.000804606 -0.005898421 0.002617491 0.004112765 0.004663368 0.003302691 -0.006748653 0.004458214 0.001598008 0.005891504 0.004391043 0.001837117 0.003091503 -0.002087856 -0.004080318 -0.005745892 0.004702449 0.000773576 -0.000656509 -0.002344089 -0.008409812 0.006095543 0.006637490 -0.001386113 0.008551150 -0.002748899 0.001170389 -0.002930424 -0.002273570 -0.004632280 0.007847700 -0.002255544 0.003191706 0.005483234 0.006963786 0.000487836 -0.005217698 -0.000226563 0.003415420 0.002927311 -0.002067058 0.005635056 0.002256579 -0.006154205 -0.000826014 0.003412941 0.000732415 0.004881533 0.002799563 -0.004250141 -0.003055611 -0.003970985 0.004037304 0.001871696 -0.004444956 0.000270077 -0.004072336 0.039885865 0.010840322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1269.72146615504 -1269.72154875365 -0.000082598607 -1269.72154875391 -0.000000000268 -1269.72174408164 -0.000195327730 -1269.72174401794 0.000000063707 -1269.72174426718 -0.000000249239 -1269.72174448130 -0.000000214127 -1269.72174452832 -0.000000047015 -1269.72174452936 -0.000000001042 -1269.72174452951 -0.000000000150 -1269.72174452953 -0.000000000018 -1269.72174453 11 1.264273327730e+03 -6.025830211705e+03 1.967620719059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.12507 1.02830 0.51908 -0.20431 -0.21794 0.10615 0.08535 0.21769 0.31700 0.53833 -0.15191 -0.01489 -1.68449 -0.03273 -0.22901 -0.13442 0.38277 0.15731 1.23554 0.46164 -1.01488 -0.55386 -0.45189 0.07319 -0.12321 -0.40532 0.85774 -0.13863 0.64170 0.84146 -1.10372 -0.06533 0.39213 -1.01522 -1.77427 -0.52597 0.39527 -1.27717 -1.94318 -0.42371 0.22444 1.27079 -1.13009 2.05556 -0.03416 0.09103 0.00100 -0.08987 -0.03520 -0.25298 -0.06866 0.01505 -0.00139 -0.08388 0.00522 -0.13132 -0.06454 -0.00076 0.00461 0.01248 -0.00656 0.00167 0.00628 0.01052 0.01468 0.08545 0.01091 0.00332 -0.00313 -0.05180 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97457 1.01045 1.08772 0.92839 1.78672 1.80240 1.79842 0.22867 0.22745 0.22795 0.71810 0.91760 0.86501 0.66356 0.95911 0.89322 1.13246 0.85919 0.95505 0.90802 1.01786 1.17518 1.20459 0.22403 0.39223 0.40791 1.13252 0.85917 0.97331 0.86065 1.25263 1.08285 1.04467 0.44752 0.34589 0.27495 1.17435 0.81410 0.73731 0.43315 0.86122 0.83939 0.87250 0.09875 -0.07526 -0.06689 1.17427 0.81407 0.73381 0.58305 0.81376 0.91142 0.91872 0.07114 0.14891 0.10043 1.17421 0.81411 0.72953 0.58740 0.83653 0.90161 0.92772 0.06740 0.15037 0.20305 1.17422 0.81429 0.72367 0.71919 0.92051 0.94513 0.85440 0.21600 0.24291 0.13826 1.17424 0.81429 0.72618 0.70966 0.92509 0.87225 0.91596 0.23023 0.15802 0.21027 1.17440 0.81402 0.75236 0.49430 0.85555 0.88965 0.86042 0.12272 0.12319 0.17741 1.17465 0.81389 0.80582 0.24730 0.81133 0.82008 0.80624 0.04825 0.11381 0.09004 1.17447 0.81405 0.75511 0.38870 0.84656 0.85511 0.83860 0.06084 -0.05681 -0.03681 1.17423 0.81430 0.72518 0.72829 0.90857 0.92385 0.88782 0.21136 0.24467 0.17299 1.17421 0.81430 0.72371 0.73004 0.92330 0.88896 0.91497 0.23145 0.18101 0.21220 1.17438 0.81409 0.74246 0.70014 0.80026 0.85422 0.94531 0.06453 0.16180 0.17024 1.17437 0.81400 0.75615 0.38956 0.87239 0.88586 0.83511 -0.08340 -0.15858 0.01320 1.17440 0.81403 0.75488 0.55636 0.87525 0.89064 0.84066 0.09210 0.12958 0.22452 1.17441 0.81405 0.75508 0.55107 0.88276 0.89886 0.82450 0.14163 0.20695 0.16302 1.17438 0.81410 0.75422 0.51477 0.88969 0.89953 0.82755 0.08605 0.15466 0.09629 1.17438 0.81409 0.75372 0.51749 0.88109 0.88223 0.85364 0.05731 0.06668 0.20723 1.17452 0.81399 0.75296 0.64020 0.76673 0.91927 0.84135 0.02417 0.04347 0.12184 0.51414 0.22662 0.51144 0.22161 0.50668 0.23017 0.50904 0.27782 0.50936 0.28361 0.50820 0.27026 0.51332 0.27305 0.50958 0.26844 0.51681 0.28567 0.50738 0.27512 0.50736 0.27426 0.51183 0.26012 0.50705 0.27150 0.50709 0.27242 0.51366 0.24987 0.50868 0.25160 0.51353 0.25789 0.51398 0.24180 0.51477 0.24539 0.51140 0.23268 0.51142 0.23154 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O 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 H H H -0.057195 -0.276538 -0.274169 0.311398 -0.269574 -0.391914 -0.748571 -0.736191 -0.264014 0.268580 0.360179 -0.791259 -0.794143 -0.427439 0.501345 -0.352409 -0.412324 -0.211230 -0.207861 -0.098489 0.259239 0.266946 0.263159 0.213139 0.207029 0.221539 0.213633 0.221976 0.197521 0.217502 0.218377 0.228048 0.221447 0.220489 0.236467 0.239718 0.228577 0.244214 0.239839 0.255924 0.257038 0.00000 8.68899053e-01 1.94824765e-01 -1.33201405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2085 0.4952 -0.3386 2.2885 -130.8231 -117.3507 -130.5185 1.8796 -8.7597 6.7025 -4.5923 8.8801 -4.2878 1.8796 -8.7597 6.7025 251.5140 -26.9823 39.8121 14.8949 -11.9957 36.8416 37.4076 -2.9043 5.8018 -12.0212 -13493.7900 -1365.6125 -1584.2717 -700.4565 -931.3175 -491.8880 -185.5573 -687.8905 -199.6030 -2280.2167 -2435.4131 -470.5072 6.4640 -193.6503 -134.0295 0 -1269.7217445 8.844E-9 3.768E-5 -3.4142746,6.6021156,-3.187841,1.3974266,-6.5126102,4.983114 C01 [X(C17H21Cl1O2)] 0.8688991 0.1948248 -0.1332014 @ -0.000057707 0.000010013 -0.000027343 -0.000093529 0.000017457 -0.000100644 -0.000034626 0.000033490 -0.000067724 0.000011222 -0.000021951 -0.000092084 0.000085841 0.000019406 0.000081044 -0.000159207 0.000016055 0.000105511 -0.000025694 0.000007719 0.000008226 -0.000021158 -0.000031631 0.000028109 0.000031441 0.000023635 -0.000062500 0.000141652 -0.000033446 0.000129602 0.000076587 0.000005182 -0.000017654 -0.000013597 -0.000000918 -0.000018732 -0.000018828 0.000004492 0.000040484 0.000027658 -0.000004633 0.000041915 -0.000003381 0.000024166 -0.000013935 -0.000000653 -0.000004165 -0.000005225 0.000005376 -0.000009310 0.000014973 -0.000034398 0.000006361 -0.000003649 -0.000030813 0.000009767 -0.000004507 0.000110632 -0.000035086 0.000038014 -0.000015120 -0.000030296 0.000018184 0.000042930 0.000007389 -0.000020529 -0.000007862 -0.000002914 -0.000003095 0.000005427 -0.000007347 -0.000000796 0.000004455 -0.000008916 -0.000002212 0.000007149 0.000000221 -0.000003933 0.000003025 -0.000007680 -0.000005549 0.000009138 0.000002650 -0.000001033 -0.000021024 -0.000003619 -0.000008729 -0.000003512 0.000002981 0.000006106 0.000011308 0.000006844 0.000007043 -0.000006750 0.000003345 0.000014133 -0.000006128 -0.000010952 0.000004876 -0.000001874 0.000005885 -0.000022074 -0.000023704 0.000009300 -0.000017995 -0.000004325 -0.000009807 -0.000004884 -0.000012436 -0.000003864 -0.000002295 0.000012448 -0.000009259 -0.000007145 0.000007259 0.000003478 -0.000009535 0.000002143 0.000005134 -0.000007585 0.000000633 0.000010826 -0.000006835 271.63369999999986 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41ClOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000158158 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63369999999986 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41ClOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32476.inp" -scrdir="/scratch/" chk=000158158-Freq.chk nprocshared=12 mem=21GB #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 000158158 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 35 16 16 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 1 1 1 34.9688527 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 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000067 0.090042 0.026969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.820958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.2143958139 250 576 250 78 78 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63369999999986 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41ClOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.767101 0.000000 8.793382 2.337547 0.000000 10.093632 3.747765 3.205807 0.000000 10.384507 3.767851 3.058896 1.536628 0.000000 8.871513 2.370325 2.456761 1.562657 1.572276 0.000000 10.577358 4.313955 3.133164 1.527409 2.622864 2.671644 0.000000 10.450626 4.694889 4.648399 1.529037 2.651137 2.615197 2.557158 0.000000 11.061566 4.744350 4.399654 2.667409 1.484943 2.649999 3.926203 3.126512 0.000000 8.146870 1.407996 1.259331 2.670055 2.615215 1.479491 3.119538 3.917232 3.832746 0.000000 11.985768 5.696296 5.155148 3.913571 2.549934 3.831038 4.987210 4.431896 1.367360 4.782650 0.000000 12.800966 6.880166 6.608448 5.141469 3.926259 5.069868 6.319571 5.318863 2.508963 6.121677 1.519971 0.000000 12.495007 6.052427 5.045769 4.586700 3.122360 4.455570 5.320214 5.446802 2.558421 5.026740 1.518322 2.556788 0.000000 6.150166 1.501483 2.736958 5.037222 5.014266 3.755001 5.305333 6.093374 6.054749 2.457396 6.870123 8.096347 6.985021 0.000000 4.641843 2.430744 4.196587 6.090116 6.194055 4.785057 6.454414 6.909565 7.112866 3.716382 7.985062 9.085139 8.248389 1.508363 0.000000 4.105849 3.091052 4.873865 6.308831 6.731478 5.208365 6.578723 6.915480 7.705005 4.313532 8.732882 9.822896 9.139439 2.541341 1.418622 0.000000 4.106213 3.460083 5.228864 7.198096 7.093335 5.771993 7.691626 8.003501 7.837464 4.760586 8.567238 9.548313 8.788239 2.541809 1.415937 2.440060 0.000000 2.794894 4.377359 6.276123 7.544995 7.992993 6.445732 7.877060 7.994675 8.868020 5.662035 9.900894 10.894374 10.382927 3.842754 2.462631 1.410970 2.827821 0.000000 2.793594 4.651908 6.561238 8.313891 8.307436 6.917879 8.839597 8.965466 8.989548 6.016627 9.758888 10.650620 10.076953 3.845962 2.463992 2.830224 1.413633 2.462559 0.000000 1.824778 4.997060 6.979229 8.441920 8.682113 7.184618 8.895857 8.938836 9.433564 6.369167 10.348554 11.257524 10.786123 4.325400 2.817066 2.425730 2.424385 1.409568 1.407027 0.000000 10.753008 3.996639 2.656529 2.209357 1.096098 2.220890 2.703497 3.547940 2.198299 2.685690 2.786115 4.294482 2.778937 4.999325 6.338548 6.994156 7.224527 8.326071 8.526474 8.989990 0.000000 8.380936 2.439439 3.346561 2.262612 2.286063 1.093394 3.562032 2.725772 2.836497 2.167649 4.047374 5.042105 4.924320 3.936573 4.675584 5.029089 5.547071 6.119800 6.561098 6.787673 3.130900 0.000000 10.469590 4.077253 2.381567 2.191478 2.769946 2.823007 1.102332 3.517793 4.202771 2.784276 5.097075 6.544242 5.136086 4.834929 6.125066 6.402962 7.331110 7.768874 8.560044 8.725388 2.442886 3.864096 0.000000 11.667585 5.386683 4.064337 2.166965 3.086595 3.557170 1.106401 2.827979 4.163923 4.145247 5.090949 6.346763 5.383684 6.383324 7.557350 7.676814 8.783288 8.964619 9.940614 9.996487 3.095472 4.404968 1.793176 0.000000 10.168282 4.400296 3.545175 2.181015 3.526934 3.154146 1.106843 2.801425 4.809477 3.447874 5.967115 7.252244 6.383240 5.309812 6.294697 6.187419 7.620800 7.421479 8.666523 8.555009 3.716716 3.883906 1.787698 1.788330 0.000000 11.552210 5.709987 5.370336 2.175488 3.102089 3.511216 2.854507 1.106422 3.364442 4.800605 4.500133 5.277313 5.493287 7.081172 7.968850 7.987101 9.068518 9.080165 10.057638 10.040307 3.876316 3.726289 3.866226 2.678412 3.204942 0.000000 10.220619 4.732223 5.084814 2.206226 2.844413 2.736883 3.525380 1.103623 2.874650 4.163972 4.171031 4.831743 5.398091 6.212071 6.903720 6.957380 7.865188 7.942354 8.760705 8.773929 3.898485 2.437109 4.374236 3.858167 3.802270 1.786191 0.000000 10.059268 4.792592 4.947032 2.173844 3.547062 3.114345 2.776337 1.105764 4.178959 4.196819 5.508830 6.395020 6.488504 6.117197 6.782487 6.565466 7.958511 7.567778 8.818527 8.622659 4.370045 3.144887 3.786584 3.139499 2.563195 1.789305 1.782946 0.000000 10.946241 5.009178 5.076509 2.885363 2.201431 2.926918 4.312000 2.798641 1.099827 4.297720 2.111531 2.665744 3.527803 6.429484 7.313531 7.771690 8.030602 8.832222 9.068383 9.412126 3.142778 2.749122 4.802790 4.550568 5.035649 3.058160 2.207254 3.814906 0.000000 13.872503 7.812967 7.314889 5.732475 4.579588 5.884711 6.766099 5.866007 3.245799 6.942558 2.179311 1.108625 2.830658 9.016156 10.070913 10.797989 10.575548 11.905360 11.707482 12.308540 4.828044 5.961493 7.000928 6.619166 7.741272 5.626160 5.484998 6.960968 3.447477 0.000000 12.769477 7.110398 6.967690 5.911184 4.585648 5.586734 7.113052 6.191355 3.246294 6.485337 2.178981 1.108603 2.830607 8.225771 9.161382 10.008943 9.464962 11.033153 10.543018 11.259996 4.868945 5.489708 7.232714 7.237357 8.043626 6.264733 5.640082 7.240956 3.443676 1.776343 0.000000 12.576529 6.925876 6.939029 5.104728 4.117552 5.073199 6.412027 4.981136 2.633773 6.280276 2.187725 1.103855 3.515901 8.244955 9.108517 9.728525 9.589531 10.722216 10.600777 11.110420 4.728005 4.851085 6.796240 6.461742 7.241349 4.948042 4.323594 6.005679 2.314684 1.790174 1.790469 0.000000 12.466609 6.298164 5.466575 5.425158 3.900797 5.025633 6.218460 6.308501 3.285024 5.439302 2.168938 2.809961 1.108155 7.110883 8.318446 9.330641 8.686036 10.525689 9.958035 10.787220 3.561200 5.386091 5.952300 6.385206 7.251059 6.454478 6.149967 7.331082 4.166391 3.169171 2.630533 3.824532 0.000000 13.577178 7.061874 5.878004 5.210520 3.875815 5.336253 5.795039 5.974857 3.276873 5.955221 2.171922 2.827645 1.108302 7.990657 9.290737 10.151683 9.866857 11.416974 11.166713 11.859586 3.482838 5.851258 5.642660 5.652739 6.890618 5.823864 5.997303 7.038475 4.165529 2.650003 3.194622 3.838092 1.775544 0.000000 12.045632 5.462225 4.146857 4.137496 2.730642 3.993131 4.644239 5.244890 2.740437 4.331309 2.202661 3.525714 1.101431 6.282286 7.636424 8.527426 8.258257 9.828314 9.597821 10.287388 2.047721 4.661350 4.286068 4.775953 5.707659 5.369228 5.376068 6.207023 3.828526 3.852499 3.842830 4.372914 1.784155 1.787002 0.000000 6.653225 2.118607 2.485634 5.038011 5.193334 4.010022 4.979732 6.176863 6.414547 2.604142 7.262370 8.592998 7.277046 1.105123 2.189418 2.820896 3.349119 4.177363 4.555851 4.859205 5.048940 4.413308 4.400602 6.036657 4.885958 7.103085 6.483559 6.119821 6.859365 9.438582 8.814798 8.785784 7.507210 8.206892 6.455458 0.000000 6.644449 2.122433 2.858091 5.469309 5.140536 4.115840 5.782977 6.640147 6.077172 2.803366 6.692782 7.902195 6.626841 1.104476 2.178418 3.463976 2.657783 4.636826 4.067204 4.849385 4.977185 4.351208 5.189829 6.805936 5.965673 7.576198 6.713254 6.819661 6.572478 8.812628 7.911253 8.168861 6.606995 7.643023 5.926640 1.789006 0.000000 4.964181 3.030554 4.540570 5.722800 6.359563 4.837648 5.839329 6.284968 7.440503 4.013869 8.556936 9.706649 8.993210 2.748530 2.180095 1.095770 3.434659 2.169319 3.925979 3.418795 6.635702 4.765066 5.729699 6.914330 5.323240 7.321856 6.457735 5.827747 7.498450 10.628523 10.011093 9.594545 9.311386 9.950195 8.338944 2.708033 3.817201 0.000000 4.963049 3.675952 5.199697 7.360666 7.028306 5.870153 7.900575 8.273189 7.686119 4.833824 8.256750 9.209077 8.350175 2.752668 2.179267 3.436237 1.096138 3.923930 2.169503 3.416197 7.064889 5.700290 7.454497 8.960246 7.976040 9.300491 8.105728 8.368148 7.972426 10.225734 9.023161 9.345093 8.128987 9.429685 7.845295 3.627116 2.409159 4.344645 0.000000 2.921655 5.128721 6.961145 7.958811 8.577197 7.009691 8.223360 8.264397 9.472523 6.331319 10.582432 11.565499 11.138821 4.725115 3.457173 2.185213 3.921507 1.093729 3.449232 2.177882 8.965974 6.665055 8.207798 9.278600 7.640240 9.327085 8.244746 7.704611 9.362556 12.559971 11.771851 11.326416 11.352835 12.148014 10.584163 4.921925 5.606047 2.510453 5.017593 0.000000 2.923033 5.536416 7.408083 9.209607 9.086279 7.760781 9.796772 9.864698 9.669401 6.881763 10.343595 11.154119 10.627801 4.727574 3.457404 3.923765 2.187214 3.450459 1.093571 2.176966 9.289408 7.366145 9.493368 10.890642 9.679223 10.952472 9.594421 9.772087 9.749810 12.223778 10.946849 11.119488 10.406228 11.726764 10.200626 5.480883 4.759479 5.019509 2.508949 4.347254 0.000000 C17H21ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63369999999986 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41ClOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5795890 0.0940768 0.0904473 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= 13861 NPrTT= 69117 LenC2= 11276 LenP2D= 34934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.56D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1269.29208567128 -1269.31818143626 -0.026095764982 -1269.56047715131 -0.242295715048 -1268.38390174666 1.176575404653 -1269.59952296038 -1.215621213726 -1269.71922777399 -0.119704813602 -1269.72121112806 -0.001983354074 -1269.72167355487 -0.000462426813 -1269.72173373085 -0.000060175982 -1269.72173758903 -0.000003858173 -1269.72173355168 0.000004037345 -1269.72173340399 0.000000147690 -1269.72173381807 -0.000000414081 -1269.72173408720 -0.000000269124 -1269.72173414069 -0.000000053493 -1269.72173414283 -0.000000002140 -1269.72173414306 -0.000000000231 -1269.72173414309 -0.000000000027 -1269.72173414 18 1.264273468046e+03 -6.025830555748e+03 1.967620957746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500328548. IVT= 211048 IEndB= 211048 NGot= 2818572288 MDV= 2326150241 LenX= 2326150241 LenY= 2326087300 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129632. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.22D+02 7.56D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 7.91D+01 3.00D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.57D-01 1.36D-01. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.39D-04 3.03D-03. 74 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.00D-08 2.07D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 6.95D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.02D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.986 8.938 193.438 20.389 12.044 156.028 430.206 12.905 346.798 65.525 31.257 281.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2758S Sat Sep 2 05:14:54 2017 -100.70538 -18.80176 -18.75445 -10.02361 -9.97357 -9.96036 -9.93231 -9.93053 -9.92678 -9.92672 -9.92533 -9.92417 -9.91916 -9.91646 -9.91042 -9.89517 -9.89265 -9.88870 -9.88868 -9.88254 -9.18441 -7.01014 -6.99648 -6.99609 -0.99930 -0.92277 -0.81507 -0.80452 -0.77041 -0.73047 -0.70729 -0.69637 -0.66936 -0.64624 -0.62711 -0.62307 -0.61792 -0.57631 -0.57027 -0.53619 -0.50849 -0.48462 -0.47880 -0.46797 -0.44591 -0.43979 -0.42451 -0.42031 -0.40893 -0.40320 -0.39982 -0.39390 -0.38332 -0.38270 -0.38059 -0.37194 -0.35677 -0.35218 -0.34812 -0.34472 -0.33844 -0.33662 -0.33054 -0.32630 -0.32177 -0.32038 -0.31057 -0.30503 -0.29125 -0.28775 -0.27988 -0.27122 -0.25451 -0.24577 -0.24397 -0.23163 -0.21816 -0.19334 -0.05945 -0.05583 -0.04876 -0.01749 -0.00623 0.05194 0.08077 0.08476 0.08875 0.09121 0.09573 0.09863 0.10312 0.10829 0.11600 0.12641 0.12816 0.13258 0.13750 0.14080 0.14612 0.14882 0.15073 0.15367 0.15852 0.16114 0.16807 0.17548 0.18488 0.18880 0.19120 0.19609 0.20321 0.20684 0.20799 0.21159 0.22170 0.22970 0.23401 0.23850 0.24204 0.24825 0.25664 0.25958 0.27182 0.28001 0.28497 0.28652 0.29220 0.29539 0.30542 0.31680 0.32132 0.32420 0.33101 0.33495 0.33607 0.34186 0.35057 0.35406 0.35995 0.36334 0.36837 0.37309 0.38153 0.39205 0.39534 0.39606 0.39863 0.40597 0.41494 0.41953 0.42542 0.42715 0.43934 0.44599 0.45152 0.46165 0.47128 0.48870 0.49644 0.50395 0.50907 0.51187 0.52479 0.53457 0.54728 0.56014 0.57959 0.59709 0.60830 0.61780 0.62399 0.63347 0.65466 0.67134 0.67764 0.68490 0.69133 0.72641 0.73792 0.74546 0.75580 0.77574 0.79017 0.84587 0.86052 0.86835 0.87121 0.87265 0.87656 0.89989 0.92598 0.94243 0.95298 0.95759 0.97404 0.98230 1.00140 1.01645 1.02979 1.04025 1.04290 1.05413 1.05935 1.08620 1.09189 1.11247 1.11337 1.11698 1.13976 1.14991 1.16222 1.17369 1.17991 1.19786 1.21079 1.22265 1.29018 1.31003 1.31783 1.32318 1.37382 1.40767 1.43399 1.44608 1.67138 1.78517 5.87241 5.90329 5.90757 8.79932 22.28433 22.35069 22.44138 22.49195 22.52887 22.55446 22.58049 22.60278 22.63448 22.63885 22.64490 22.65604 22.66911 22.67190 22.67899 22.76299 22.77075 41.50758 41.57547 217.70012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O 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 H H H -0.057201 -0.276506 -0.274145 0.311216 -0.269768 -0.391709 -0.748624 -0.736059 -0.263969 0.268520 0.360228 -0.791216 -0.794320 -0.427560 0.501500 -0.352340 -0.412408 -0.211273 -0.207912 -0.098440 0.259288 0.266950 0.263180 0.213146 0.207029 0.221509 0.213637 0.221941 0.197572 0.217489 0.218363 0.228055 0.221470 0.220524 0.236518 0.239749 0.228589 0.244194 0.239839 0.255908 0.257035 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 Cl O O C C C C C C C C C C C C C C C C C -0.057201 -0.276506 -0.274145 0.311216 -0.010480 -0.124759 -0.065268 -0.078972 -0.066397 0.268520 0.360228 -0.127309 -0.115808 0.040778 0.501500 -0.108146 -0.172568 0.044635 0.049122 -0.098440 0.00000 -8.60961765e-01 -1.03676644e-01 2.42334114e-01 2.87986103e+02 8.93802314e+00 1.93438149e+02 2.03885241e+01 1.20437108e+01 1.56027951e+02 -11.1441 -11.1336 -6.2028 -0.0015 -0.0011 0.0004 3.6199 8.3017 20.4571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1198 2.7176 20.3473 28.9126 40.5484 77.3321 87.0257 109.1375 120.3433 132.5599 147.1565 164.4005 184.9076 188.9368 206.9377 225.5802 236.7695 256.1885 271.8722 284.5583 331.6977 336.3598 349.0318 367.9763 395.9523 407.8231 415.5813 425.6469 458.0208 500.6966 508.9891 524.8690 617.3722 626.1003 627.3970 700.6859 722.4939 728.1160 799.5227 813.1439 820.7884 829.0068 836.9966 858.6275 875.5452 885.4659 942.9280 948.5011 951.4687 963.2288 965.0499 973.0925 979.0945 990.5337 1002.0360 1012.3252 1036.9708 1053.4432 1071.3608 1076.5863 1082.3087 1111.2268 1111.8622 1125.7142 1166.3623 1184.2901 1191.3874 1196.9297 1226.5793 1242.7146 1286.1179 1296.4260 1323.2894 1343.9450 1369.7253 1382.0796 1386.7313 1389.8433 1396.2421 1399.0866 1400.7880 1418.6529 1455.0708 1462.2736 1466.9597 1471.5919 1472.0948 1473.5722 1476.3623 1481.2847 1483.2408 1489.8550 1589.6358 1604.8618 1613.7692 1684.9870 2956.8908 2965.5706 2973.5946 2977.8142 3010.5737 3027.5752 3032.8028 3057.2074 3065.7988 3072.1312 3078.6054 3081.6741 3093.2607 3096.9096 3097.5135 3122.9215 3135.5085 3141.2053 3152.9985 3171.0093 3174.5068 3.8932 5.0045 3.2384 7.0023 3.8758 4.1246 3.9964 1.3891 2.3608 2.8630 3.5531 1.9284 1.4987 1.1774 3.4175 2.1552 2.0970 3.8620 3.9619 3.4209 3.7709 2.8929 2.8829 2.7170 5.8738 2.9013 2.4752 3.4228 2.5309 2.9085 3.1277 3.3572 5.6726 6.9153 4.5095 4.5886 4.7420 5.6645 2.5684 2.9190 2.6365 1.2486 3.4888 1.6375 4.1777 3.3591 1.5445 1.4576 1.5400 1.6752 1.3773 1.6683 1.6456 1.2525 3.9315 1.6334 1.7768 1.7021 2.7575 1.4354 1.5163 1.4528 1.9330 1.8288 2.6313 1.1215 1.1063 2.0795 2.3983 2.4308 1.7482 1.2739 1.6489 1.6465 1.8373 5.3223 1.2373 1.2900 2.5728 1.2434 1.2568 2.2094 1.0497 1.0537 1.0525 1.0526 1.0463 1.1214 1.0835 2.4214 1.1282 1.0748 7.4398 6.3351 9.7223 6.3329 1.0374 1.0390 1.0369 1.0364 1.0575 1.0969 1.0963 1.0989 1.0989 1.1071 1.0981 1.0981 1.0889 1.0983 1.0963 1.0876 1.0901 1.0897 1.0890 1.0956 1.0963 0.0003 0.0000 0.0008 0.0034 0.0038 0.0145 0.0178 0.0097 0.0201 0.0296 0.0453 0.0307 0.0302 0.0248 0.0862 0.0646 0.0693 0.1493 0.1725 0.1632 0.2444 0.1928 0.2069 0.2168 0.5426 0.2843 0.2519 0.3654 0.3128 0.4296 0.4774 0.5449 1.2739 1.5972 1.0458 1.3273 1.4584 1.7693 0.9673 1.1372 1.0465 0.5056 1.4400 0.7113 1.8869 1.5517 0.8091 0.7726 0.8214 0.9157 0.7558 0.9308 0.9294 0.7240 2.3258 0.9862 1.1257 1.1129 1.8648 0.9802 1.0465 1.0569 1.4079 1.3654 2.1090 0.9268 0.9252 1.7553 2.1259 2.2117 1.7038 1.2615 1.7011 1.7521 2.0309 5.9898 1.4019 1.4682 2.9551 1.4340 1.4530 2.6198 1.3094 1.3275 1.3344 1.3431 1.3360 1.4347 1.3915 3.1304 1.4623 1.4056 11.0767 9.6134 14.9177 10.5936 5.3440 5.3836 5.4019 5.4147 5.6474 5.9237 5.9411 6.0513 6.0853 6.1565 6.1321 6.1440 6.1388 6.2062 6.1972 6.2493 6.3145 6.3351 6.3786 6.4905 6.5092 0.2523 0.2768 0.2852 0.2767 1.6301 1.2745 0.9091 0.3985 0.1671 0.0552 0.1115 1.4018 2.6361 0.6646 3.7799 0.2984 3.3366 0.6564 7.1064 3.0488 1.9348 2.2424 3.4919 2.1697 19.3245 0.3249 3.1824 14.3826 2.7969 13.9239 4.6900 18.6411 9.8463 0.1437 0.1137 1.0209 3.3194 5.8900 65.8398 23.9920 9.9312 0.0636 86.0462 17.5103 13.7776 48.7747 14.2099 7.3345 12.7583 17.3494 0.1332 1.4815 91.5480 1.8304 43.6478 22.6855 45.3639 53.1524 58.3086 4.4686 6.3231 118.6981 397.9412 2.8278 59.6109 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