Gaussian 09 GINC-KIMIK2075 CBGUSER 000138079 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,8,6,7,16,15,17,4,5,2,1,3/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:39OOOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s4;s4;s4;s5;s5;s5;s1s7;s2s6;s3s15s16;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9818.inp" -scrdir="/scratch/" chk=000138079.chk nprocshared=4 mem=3GB #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 000138079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 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 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 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 15 37 16 38 17 39 6 9 10 11 7 12 13 14 8 16 8 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 1.3638 0.9729 1.3638 0.9709 1.3636 0.9709 1.5377 1.5441 1.5441 1.5455 1.4933 1.5595 1.5595 1.564 1.3736 1.3726 1.3948 1.3949 1.0721 1.0987 1.097 1.097 1.0968 1.0971 1.0931 1.0965 1.0964 1.0936 1.0982 1.0968 1.0968 1.0965 1.0968 1.0934 1.0962 1.0938 1.0963 1.395 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 17 6 6 6 9 9 10 7 7 7 12 12 13 4 4 8 5 5 8 6 6 7 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 7 2 2 6 3 3 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 37 38 39 9 10 11 10 11 11 12 13 14 13 14 14 8 16 16 8 15 15 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 17 17 6 17 17 15 16 16 108.4263 109.5815 109.5979 109.657 109.6675 113.8643 109.1977 107.1643 107.1648 111.1967 111.2008 115.3482 107.6118 105.4969 105.4871 117.6155 119.1762 123.2083 119.2281 120.77 120.0019 118.3887 121.8565 119.7548 109.6685 112.9051 112.9641 104.9392 105.2742 110.4935 111.0478 110.5455 113.9747 107.1343 107.6099 106.1821 111.1366 110.651 113.2228 107.6406 106.7281 107.189 110.1437 112.4119 112.4682 105.4701 105.8085 110.099 110.6943 110.8435 113.4334 107.3578 107.6373 106.5914 111.3712 112.6272 110.3477 107.0998 107.876 107.296 120.1614 119.8396 119.9989 121.746 119.8405 118.4136 120.0146 119.9968 119.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 39 39 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 16 16 4 4 8 8 5 5 15 15 5 5 8 8 1 1 7 7 2 2 6 6 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 15 15 16 16 17 17 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 16 16 16 16 8 8 8 8 15 15 15 15 17 17 17 17 17 17 17 17 7 17 6 17 15 16 8 16 8 16 8 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 15 8 15 8 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 18 7 18 2 17 2 17 6 18 6 18 1 17 1 17 3 16 3 16 3 15 3 15 -179.9803 -0.0278 155.4608 -24.532 156.2068 -23.7545 -0.0016 179.9762 -119.9011 60.0767 120.0446 -59.9777 -179.4043 -62.7745 63.5117 -59.2182 57.4115 -176.3022 56.5424 173.1721 -60.5417 51.5856 170.3588 -70.1432 -68.594 50.1792 169.6771 175.6457 -65.5811 53.9169 -174.79 -55.2573 65.0989 -53.3487 66.184 -173.4597 63.755 -176.7122 -56.356 -0.0075 179.9859 -119.9088 60.0846 120.0468 -59.9598 -179.3484 -62.0511 62.8955 -57.3387 59.9585 -175.0948 54.9168 172.2141 -62.8393 52.5644 171.5814 -68.549 -69.4428 49.5743 169.4439 178.295 -62.6879 57.1817 -175.8332 63.8232 -56.0524 -52.7036 -173.0473 67.0772 61.0394 -59.3042 -179.1798 179.9843 -0.0282 0.0075 179.995 0.0231 -179.984 179.9996 -0.0075 179.9875 -0.0002 -0.0059 -179.9937 -0.0361 -179.9886 179.9572 0.0047 0.0814 -179.9573 -179.966 -0.0047 -0.0397 179.999 179.9672 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9953 LenP2D= 32527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00231 0.00232 0.00238 0.00273 0.00324 0.00338 0.00933 0.01139 0.01341 0.01688 0.01739 0.02092 0.02182 0.02235 0.02289 0.02366 0.02447 0.03025 0.03202 0.05093 0.05174 0.05222 0.05259 0.05355 0.05418 0.05445 0.05455 0.05459 0.05561 0.05591 0.05602 0.05616 0.05640 0.05657 0.05715 0.05795 0.06494 0.14568 0.15063 0.15544 0.15635 0.15781 0.15903 0.15971 0.15984 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16043 0.16067 0.16092 0.16119 0.16372 0.16817 0.17237 0.17414 0.21987 0.22518 0.24415 0.24916 0.25000 0.25802 0.26405 0.26681 0.26851 0.27174 0.28089 0.28220 0.28661 0.31693 0.33782 0.33848 0.33904 0.33960 0.34011 0.34018 0.34037 0.34046 0.34052 0.34065 0.34077 0.34093 0.34109 0.34127 0.34356 0.34598 0.34635 0.34704 0.34876 0.36528 0.41180 0.42124 0.44331 0.45036 0.47383 0.49101 0.50617 0.50767 0.52431 0.52956 0.53266 0.53361 0.54378 RFO step: Lambda=-4.49662527D-07. 1 2 0.00098612 0.00000098 0.00000105 0.00000058 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 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 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 2.66373 1.88146 2.66318 1.88171 2.73029 1.87672 2.92339 2.93102 2.94695 2.94742 2.92443 2.93048 2.94744 2.94688 2.68408 2.68341 2.68427 2.68320 2.06014 2.08881 2.09019 2.08996 2.09020 2.09128 2.08254 2.09128 2.08978 2.08235 2.08885 2.08993 2.09014 2.08980 2.09117 2.08238 2.09136 2.08251 2.09023 2.66523 2.66523 1.87604 1.87568 1.91430 1.95709 1.91348 1.91164 1.88397 1.88453 1.91247 1.95595 1.91213 1.91375 1.88485 1.88392 1.91260 2.13765 2.12277 2.02267 2.13667 2.12373 2.02270 2.19732 2.04290 2.04285 1.90180 1.95492 1.95514 1.87745 1.87678 1.89458 1.93119 1.91810 1.94007 1.88699 1.89465 1.89154 1.91757 1.93150 1.93831 1.88788 1.89274 1.89464 1.90311 1.95463 1.95414 1.87698 1.87743 1.89443 1.93172 1.91737 1.93824 1.88796 1.89460 1.89273 1.91808 1.94029 1.93127 1.89132 1.88679 1.89478 2.13153 2.06049 2.09099 2.13134 2.06073 2.09096 2.07056 2.06948 2.13759 -2.95179 0.20992 2.95550 -0.20499 1.61834 -1.63352 -0.02575 3.13174 -2.11810 1.03939 2.06606 -1.05963 -3.13371 -1.05863 1.07508 -1.02423 1.05086 -3.09862 1.04191 3.11699 -1.03248 1.07855 -3.12197 -1.02801 -1.05794 1.02473 3.11869 -3.10611 -1.02345 1.07051 3.13310 -1.06646 1.03913 -1.01437 1.06925 -3.10835 1.03346 3.11708 -1.06052 0.02680 -3.12954 -2.06501 1.06184 2.11852 -1.03782 3.13015 -1.07785 1.05471 -1.04535 1.02983 -3.12079 1.02108 3.09626 -1.05436 1.06420 -3.13524 -1.04144 -1.07062 1.01313 3.10692 -3.11863 -1.03488 1.05892 3.12383 1.03001 -1.07691 -1.02414 -3.11795 1.05831 1.02446 -1.06936 3.10691 -3.10732 0.01748 0.01923 -3.13915 0.00419 -3.11819 -3.12250 0.03831 3.10841 -0.01640 -0.01924 3.13914 -0.00399 3.11714 3.12377 -0.03829 -0.03657 -3.06336 3.12466 0.09787 0.03529 3.06215 -3.12474 -0.09788 -0.00007 0.00008 0.00005 0.00000 0.00012 0.00008 0.00007 -0.00005 0.00000 0.00000 -0.00012 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00008 0.00000 0.00004 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00004 0.00001 0.00003 0.00001 0.00008 0.00006 0.00006 0.00007 0.00005 -0.00002 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00006 -0.00013 0.00007 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00008 0.00012 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00005 0.00002 0.00002 0.00000 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00006 -0.00003 0.00005 0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00012 -0.00012 0.00015 0.00004 -0.00019 -0.00004 0.00033 -0.00004 -0.00001 -0.00008 -0.00018 0.00012 -0.00003 0.00000 0.00018 -0.00007 -0.00010 0.00015 0.00002 0.00006 0.00001 0.00002 0.00003 0.00005 0.00003 0.00004 0.00004 0.00001 0.00003 0.00004 0.00002 0.00003 0.00002 0.00008 0.00001 0.00002 0.00003 -0.00010 0.00039 0.00027 0.00034 0.00049 -0.00002 0.00001 0.00011 -0.00005 -0.00013 0.00008 0.00001 -0.00015 0.00013 0.00009 -0.00003 -0.00006 -0.00015 0.00017 -0.00001 0.00014 -0.00024 0.00009 -0.00002 -0.00002 0.00005 0.00006 -0.00003 -0.00004 -0.00004 0.00004 0.00002 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-0.00038 -0.00078 -0.00047 0.00006 -0.00008 0.00065 0.00051 -0.00027 0.00004 -0.00085 -0.00055 0.00057 0.00026 0.00028 -0.00003 0.00058 0.00086 0.00028 0.00057 -0.00008 0.00023 -0.00003 -0.00008 0.00028 0.00016 -0.00010 -0.00007 0.00000 0.00005 -0.00012 0.00003 0.00004 0.00004 -0.00012 -0.00003 0.00017 -0.00018 -0.00003 0.00005 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00005 0.00000 0.00001 0.00007 0.00001 0.00021 -0.00018 0.00000 0.00008 -0.00012 -0.00021 0.00011 0.00013 -0.00002 -0.00001 0.00000 0.00005 0.00006 -0.00020 0.00000 0.00018 -0.00009 -0.00002 -0.00012 0.00015 -0.00003 -0.00009 0.00012 -0.00019 0.00023 -0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00006 0.00007 0.00013 -0.00002 0.00000 -0.00004 0.00000 -0.00007 -0.00003 0.00009 -0.00002 0.00004 -0.00002 -0.00006 -0.00002 0.00012 0.00011 -0.00012 -0.00013 0.00001 0.00007 -0.00002 0.00011 -0.00006 -0.00002 -0.00009 0.00002 -0.00008 0.00012 -0.00002 0.00004 -0.00010 0.00000 0.00009 -0.00008 0.00001 0.00003 -0.00003 -0.00013 0.00009 0.00000 -0.00008 -0.00051 0.00138 0.00127 -0.00014 -0.00054 0.00039 -0.00008 0.00048 0.00001 0.00033 -0.00013 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00004 -0.00005 -0.00006 0.00002 0.00018 0.00020 0.00010 0.00039 0.00041 0.00031 0.00041 0.00043 0.00033 0.00023 0.00032 0.00029 0.00005 0.00013 0.00011 0.00002 0.00010 0.00007 -0.00017 -0.00011 -0.00025 -0.00019 -0.00005 0.00001 0.00011 0.00002 0.00021 0.00022 0.00013 0.00032 0.00021 0.00012 0.00031 0.00130 0.00126 0.00120 0.00120 0.00116 0.00111 0.00104 0.00099 0.00094 -0.00111 -0.00105 -0.00096 -0.00106 -0.00100 -0.00091 -0.00100 -0.00095 -0.00086 -0.00013 -0.00042 0.00031 0.00002 0.00029 0.00040 -0.00015 -0.00004 -0.00014 0.00014 -0.00020 0.00009 -0.00067 -0.00024 -0.00062 -0.00018 0.00046 0.00087 0.00004 0.00045 0.00020 -0.00023 0.00009 -0.00034 -0.00021 0.00011 0.00012 -0.00004 0.00009 0.00012 0.00023 -0.00011 -0.00001 -0.00003 -0.00030 0.00016 0.00001 0.00004 0.00006 -0.00010 0.00007 -0.00004 -0.00001 0.00011 0.00003 0.00003 0.00003 0.00009 0.00003 0.00004 0.00005 0.00003 0.00005 0.00005 0.00004 0.00004 0.00006 0.00008 0.00002 0.00008 0.00004 0.00010 0.00021 0.00027 0.00042 0.00037 -0.00023 0.00012 0.00024 -0.00007 -0.00014 0.00008 0.00006 -0.00009 -0.00007 0.00010 0.00015 -0.00015 -0.00018 0.00005 0.00014 0.00012 -0.00033 0.00021 -0.00022 0.00020 0.00001 0.00008 -0.00003 -0.00005 -0.00006 -0.00002 0.00008 0.00017 0.00004 -0.00006 -0.00007 -0.00003 -0.00005 -0.00004 0.00017 -0.00006 0.00001 -0.00001 -0.00007 -0.00004 0.00007 0.00009 -0.00007 -0.00008 0.00001 0.00012 -0.00005 0.00002 -0.00001 -0.00008 0.00000 -0.00007 -0.00010 0.00016 0.00010 0.00007 -0.00017 -0.00022 0.00032 -0.00009 0.00005 -0.00007 0.00001 -0.00023 0.00028 -0.00006 0.00059 -0.00014 -0.00050 -0.00091 0.00365 0.00353 0.00019 -0.00037 0.00035 -0.00021 0.00003 -0.00053 0.00012 0.00008 0.00012 0.00008 0.00003 0.00008 0.00006 0.00001 0.00006 -0.00094 -0.00090 -0.00098 -0.00069 -0.00065 -0.00072 -0.00052 -0.00048 -0.00056 0.00083 0.00091 0.00090 0.00060 0.00069 0.00068 0.00048 0.00057 0.00055 -0.00022 -0.00078 -0.00032 -0.00088 -0.00003 -0.00060 0.00187 0.00180 0.00193 0.00187 0.00180 0.00193 0.00182 0.00175 0.00188 0.00065 0.00068 0.00066 0.00057 0.00060 0.00058 0.00042 0.00045 0.00042 -0.00172 -0.00174 -0.00158 -0.00160 -0.00162 -0.00145 -0.00148 -0.00149 -0.00133 -0.00037 -0.00051 0.00016 0.00002 -0.00040 0.00002 -0.00093 -0.00050 -0.00008 0.00006 0.00045 0.00059 -0.00094 -0.00020 -0.00147 -0.00073 0.00102 0.00113 0.00031 0.00042 0.00077 0.00063 0.00037 0.00023 2.66352 1.88158 2.66330 1.88167 2.73037 1.87683 2.92362 2.93091 2.94694 2.94740 2.92412 2.93064 2.94745 2.94693 2.68414 2.68331 2.68434 2.68316 2.06013 2.08892 2.09021 2.09000 2.09023 2.09137 2.08258 2.09132 2.08983 2.08239 2.08889 2.08998 2.09019 2.08984 2.09123 2.08246 2.09138 2.08259 2.09027 2.66533 2.66544 1.87631 1.87611 1.91467 1.95686 1.91361 1.91189 1.88390 1.88439 1.91254 1.95601 1.91205 1.91368 1.88494 1.88407 1.91245 2.13747 2.12281 2.02281 2.13679 2.12339 2.02291 2.19710 2.04311 2.04286 1.90188 1.95488 1.95510 1.87738 1.87676 1.89466 1.93135 1.91814 1.94002 1.88691 1.89462 1.89149 1.91753 1.93167 1.93825 1.88788 1.89273 1.89457 1.90308 1.95470 1.95423 1.87691 1.87736 1.89444 1.93185 1.91732 1.93826 1.88795 1.89453 1.89273 1.91800 1.94019 1.93143 1.89142 1.88686 1.89461 2.13131 2.06081 2.09090 2.13139 2.06066 2.09097 2.07033 2.06976 2.13752 -2.95120 0.20978 2.95500 -0.20590 1.62199 -1.62999 -0.02556 3.13137 -2.11775 1.03918 2.06609 -1.06016 -3.13359 -1.05855 1.07520 -1.02415 1.05089 -3.09854 1.04197 3.11701 -1.03242 1.07761 -3.12287 -1.02899 -1.05862 1.02408 3.11797 -3.10663 -1.02393 1.06996 3.13393 -1.06555 1.04003 -1.01376 1.06995 -3.10767 1.03394 3.11765 -1.05996 0.02658 -3.13032 -2.06533 1.06095 2.11849 -1.03841 3.13202 -1.07605 1.05665 -1.04349 1.03162 -3.11886 1.02290 3.09802 -1.05247 1.06486 -3.13456 -1.04078 -1.07005 1.01373 3.10750 -3.11821 -1.03444 1.05934 3.12210 1.02827 -1.07849 -1.02574 -3.11957 1.05686 1.02298 -1.07085 3.10557 -3.10769 0.01698 0.01939 -3.13913 0.00379 -3.11817 -3.12342 0.03781 3.10832 -0.01634 -0.01878 3.13973 -0.00494 3.11694 3.12229 -0.03902 -0.03554 -3.06223 3.12498 0.09830 0.03607 3.06279 -3.12437 -0.09765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000031 0.004528 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.740003e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 15 37 16 38 17 39 6 9 10 11 7 12 13 14 8 16 8 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 1.4096 0.9956 1.4093 0.9958 1.4448 0.9931 1.547 1.551 1.5595 1.5597 1.5475 1.5507 1.5597 1.5594 1.4204 1.42 1.4205 1.4199 1.0902 1.1054 1.1061 1.106 1.1061 1.1067 1.102 1.1067 1.1059 1.1019 1.1054 1.1059 1.1061 1.1059 1.1066 1.1019 1.1067 1.102 1.1061 1.4104 1.4104 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001 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 15 16 17 6 6 6 9 9 10 7 7 7 12 12 13 4 4 8 5 5 8 6 6 7 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 7 2 2 6 3 3 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 37 38 39 9 10 11 10 11 11 12 13 14 13 14 14 8 16 16 8 15 15 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 17 17 6 17 17 15 16 16 107.4891 107.4686 109.6816 112.1329 109.6346 109.5292 107.9438 107.9756 109.5762 112.0678 109.5573 109.6498 107.9938 107.9404 109.5838 122.4781 121.6255 115.8906 122.4224 121.6806 115.8921 125.8969 117.0497 117.0469 108.9649 112.0085 112.0214 107.5698 107.5317 108.5513 110.6488 109.8993 111.158 108.1163 108.5553 108.3772 109.8684 110.667 111.0568 108.1673 108.446 108.5547 109.0403 111.9919 111.9637 107.543 107.5689 108.5429 110.6796 109.8574 111.053 108.1722 108.5528 108.4454 109.8978 111.1704 110.6535 108.3648 108.1048 108.5626 122.1276 118.0575 119.8048 122.117 118.071 119.8032 118.6344 118.5725 122.4746 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 37 37 38 38 39 39 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 16 16 4 4 8 8 5 5 15 15 5 5 8 8 1 1 7 7 2 2 6 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 15 15 16 16 17 17 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 16 16 16 16 8 8 8 8 15 15 15 15 17 17 17 17 17 17 17 7 17 6 17 15 16 8 16 8 16 8 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 15 8 15 8 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 18 7 18 2 17 2 17 6 18 6 18 1 17 1 17 3 16 3 16 3 15 3 -169.1252 12.0276 169.3375 -11.7452 92.7239 -93.5937 -1.4752 179.4356 -121.3581 59.5527 118.3768 -60.7124 -179.5484 -60.6549 61.5975 -58.6839 60.2096 -177.5381 59.6971 178.5906 -59.157 61.7965 -178.8757 -58.9006 -60.6152 58.7126 178.6877 -177.9671 -58.6393 61.3359 179.5136 -61.1036 59.5375 -58.119 61.2638 -178.0951 59.2129 178.5957 -60.7632 1.5354 -179.3095 -118.3164 60.8387 121.3823 -59.4625 179.3445 -61.7564 60.4306 -59.8943 59.0048 -178.8082 58.5037 177.4027 -60.4102 60.9744 -179.6359 -59.6701 -61.3418 58.0478 178.0136 -178.6841 -59.2944 60.6714 178.9821 59.0154 -61.7024 -58.6787 -178.6454 60.6368 58.697 -61.2697 178.0126 -178.0363 1.0018 1.1016 -179.8603 0.2401 -178.6589 -178.9058 2.1952 178.0985 -0.9396 -1.1023 179.8596 -0.2287 178.5989 178.9786 -2.1939 -2.0951 -175.5174 179.03 5.6077 2.0222 175.4484 -179.0346 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 H 1S|2S|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|39 H 1S|2S 1.13222 0.85949 0.94421 0.88905 1.13271 1.03996 1.31720 0.36452 0.21689 0.52316 1.13224 0.85946 0.94563 0.89134 1.13900 1.05854 1.28840 0.37004 0.24604 0.48648 1.13218 0.85958 0.93846 0.89062 1.14699 1.05387 1.29657 0.35121 0.28083 0.49744 1.17435 0.81392 0.72511 0.50839 0.85864 0.85704 0.86252 0.02347 0.00272 -0.00032 1.17435 0.81391 0.72426 0.52120 0.86538 0.85563 0.85910 0.01563 0.01183 0.01226 1.17424 0.81374 0.74707 0.38805 0.93298 0.90711 0.80904 -0.16070 -0.29178 0.22155 1.17426 0.81375 0.74888 0.39814 0.93564 0.90256 0.80319 -0.16816 -0.30134 0.23338 1.17425 0.81368 0.74527 0.59316 0.92227 0.96681 0.78333 0.12444 0.20913 0.26976 1.17425 0.81416 0.72580 0.71949 0.92265 0.87261 0.91894 0.25832 0.16450 0.22858 1.17424 0.81422 0.72517 0.70421 0.90266 0.93609 0.87958 0.21648 0.23026 0.17115 1.17424 0.81422 0.72555 0.70077 0.89853 0.93483 0.88282 0.20507 0.23646 0.17434 1.17426 0.81416 0.72551 0.71746 0.92262 0.86721 0.91783 0.25798 0.16459 0.22589 1.17425 0.81422 0.72525 0.70501 0.89812 0.93806 0.87479 0.21158 0.23236 0.17227 1.17426 0.81423 0.72536 0.70382 0.89287 0.93809 0.87755 0.20011 0.23837 0.17459 1.17425 0.81376 0.76284 0.32721 0.80571 0.93582 0.86253 0.07211 0.12315 0.19273 1.17418 0.81379 0.75713 0.32623 0.79831 0.94599 0.88457 0.05903 0.07888 0.21115 1.17415 0.81386 0.75298 0.29116 0.97238 0.75250 0.90912 0.12628 0.03343 0.25373 0.52584 0.16870 0.51584 0.25060 0.51583 0.26138 0.51554 0.26199 0.51527 0.26702 0.51583 0.27718 0.51379 0.22929 0.51536 0.27563 0.51545 0.26877 0.51442 0.23957 0.51574 0.25248 0.51626 0.26358 0.51591 0.26374 0.51569 0.27018 0.51595 0.27896 0.51294 0.22746 0.51559 0.27842 0.51352 0.23044 0.51576 0.27194 0.48635 0.13796 0.49769 0.16919 0.49202 0.15972 -1.3853 -2.1176 0.0275 2.5306 -107.3969 -89.5410 -106.8890 5.4329 1.0014 -0.6707 -6.1213 11.7346 -5.6134 5.4329 1.0014 -0.6707 1.4053 -86.8201 0.1302 -19.3675 -16.1408 -3.5710 -0.7191 -11.4500 4.5158 -2.2346 -3663.8106 -1631.3680 -462.4560 2.3325 7.2078 64.1232 -21.7569 0.2851 0.1295 -810.3407 -710.1985 -374.3067 10.4194 4.9050 0.5748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:9,10,11,12,13,14,8,6,7,16,15,17,4,5,2,1,3/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:39OOOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s4;s4;s4;s5;s5;s5;s1s7;s2s6;s3s15s16;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828478 0.000000 2.766252 2.765023 0.000000 5.830071 2.983005 5.045339 0.000000 2.984805 5.830316 5.047235 5.195729 0.000000 4.283530 2.475960 3.759635 1.546990 3.942007 0.000000 2.476245 4.283202 3.760067 3.941981 1.547540 2.530019 0.000000 3.727098 3.726714 4.186442 2.601992 2.601872 1.420356 1.420454 0.000000 6.579087 4.512143 6.321911 1.551027 5.202343 2.570380 4.314792 2.904056 0.000000 6.541426 3.067544 5.378490 1.559458 6.192657 2.538969 4.892622 3.668042 2.515543 0.000000 6.493244 3.082367 5.390782 1.559710 6.129809 2.537527 4.852782 3.644966 2.516255 2.548439 0.000000 4.513232 6.576805 6.321831 5.200042 1.550745 4.312289 2.569620 2.901745 4.743736 6.252995 6.197694 0.000000 3.087427 6.495076 5.395633 6.129741 1.559718 4.853535 2.538421 3.644931 6.198445 7.297521 6.763524 2.516323 0.000000 3.068315 6.542026 5.380337 6.193280 1.559424 4.892975 2.539627 3.668415 6.256727 6.913564 7.297661 2.515233 2.548536 0.000000 1.409586 3.731668 2.455535 4.422834 2.592096 2.876172 1.419888 2.407328 5.197064 5.180937 5.149716 3.907520 3.132996 3.122910 0.000000 3.731857 1.409294 2.454750 2.591012 4.423363 1.419999 2.876149 2.407320 3.907871 3.122017 3.129967 5.195253 5.151848 5.181528 2.472732 0.000000 2.417909 2.417831 1.444805 3.879938 3.880826 2.448750 2.448673 2.742143 5.012985 4.422509 4.443494 5.011944 4.446550 4.423276 1.410378 1.410379 0.000000 4.611935 4.611586 5.276591 2.767141 2.766366 2.148079 2.148134 1.090177 2.444225 3.893019 3.866882 2.441084 3.865332 3.893054 3.389283 3.389318 3.832175 0.000000 7.647546 5.106386 7.196618 2.177574 6.293241 3.515340 5.416448 4.001824 1.105351 2.719762 2.729189 5.748238 7.267590 7.334510 6.254036 4.745299 5.957543 3.528479 0.000000 6.513652 4.963602 6.514794 2.216954 4.903838 2.856380 4.180961 2.862770 1.106079 2.779152 3.504512 4.321579 6.097293 5.761229 5.180500 4.210440 5.158721 2.239118 1.784192 0.000000 6.493650 4.972578 6.530559 2.217027 4.865293 2.863924 4.163852 2.856912 1.105961 3.503618 2.771391 4.282843 5.664093 6.102357 5.171975 4.221520 5.181373 2.224661 1.783663 1.795813 0.000000 6.452150 3.649078 5.561065 2.207229 5.944502 2.804705 4.764950 3.628802 2.764397 1.106085 3.518852 5.952389 7.214195 6.462871 5.140832 3.453414 4.550772 3.776043 3.080231 2.567861 3.801106 0.000000 7.621417 3.924361 6.406148 2.198044 7.124545 3.502741 5.885238 4.584037 2.737261 1.106655 2.774179 7.028888 8.214813 7.895798 6.247294 4.143506 5.486457 4.639974 2.473281 3.099407 3.755890 1.791464 0.000000 6.397576 2.346196 4.809094 2.210656 6.558009 2.787119 5.131340 4.087533 3.492198 1.102034 2.813619 6.854018 7.586233 7.207037 5.114012 2.830334 4.108631 4.557004 3.734387 3.805516 4.379481 1.792676 1.791133 0.000000 7.580215 3.941675 6.419944 2.197870 7.066577 3.501541 5.850127 4.563073 2.732688 2.778496 1.106658 6.974635 7.741898 8.230485 6.221384 4.152106 5.505292 4.613661 2.478031 3.757282 3.079084 3.788308 2.544071 3.151209 0.000000 6.359494 3.661799 5.571275 2.207518 5.827408 2.797353 4.688901 3.584891 2.770885 3.518883 1.105863 5.850991 6.251475 7.147321 5.078671 3.457326 4.576618 3.729057 3.102483 3.802260 2.566195 4.378871 3.787982 3.835191 1.791864 0.000000 6.353177 2.367254 4.828076 2.209523 6.502701 2.788832 5.097779 4.070518 3.491773 2.807419 1.101935 6.807040 7.064696 7.592717 5.087340 2.843146 4.137026 4.537548 3.738342 4.378852 3.801501 3.832682 3.136073 2.623051 1.791830 1.792409 0.000000 5.109724 7.646093 7.198460 6.290558 2.178320 5.414211 3.515601 3.999814 5.747004 7.329759 7.267243 1.105370 2.732153 2.719063 4.746579 6.253084 5.957909 3.524881 6.706387 5.276593 5.232586 6.983157 8.084848 7.944939 8.022722 6.869086 7.890721 0.000000 4.973850 6.492343 6.531031 4.864121 2.216392 4.162505 2.863597 2.855556 4.283007 6.100055 5.664808 1.105942 2.769802 3.503070 4.221566 5.171255 5.181126 2.222327 5.233603 4.062387 3.609037 5.965917 6.782014 6.756156 6.388383 5.176138 6.358608 1.783791 0.000000 4.961799 6.506517 6.510253 4.897410 2.216126 4.173859 2.852797 2.856609 4.318937 5.753022 6.092531 1.106057 3.504229 2.779800 4.206706 5.173928 5.153399 2.232856 5.276246 3.676691 4.060178 5.301661 6.486050 6.434659 6.783104 5.917404 6.752950 1.784179 1.795685 0.000000 3.665565 6.359965 5.574597 5.826348 2.207694 4.688736 2.797374 3.584093 5.850290 7.146230 6.250754 2.771928 1.105876 3.519070 3.459019 5.079699 4.578416 3.727013 6.867515 5.920461 5.174228 7.210219 7.988448 7.468182 7.196520 5.596710 6.595680 3.107144 2.565587 3.802061 0.000000 3.947796 7.581753 6.425509 7.065416 2.197691 5.850016 3.502230 4.562194 6.973958 8.229202 7.741112 2.732103 1.106600 2.779110 4.155387 6.223135 5.508472 4.610817 8.021882 6.786167 6.386145 8.077239 9.120825 8.580372 8.679836 7.196441 8.105571 2.480611 3.076014 3.757575 1.791882 0.000000 2.374071 6.357723 4.835589 6.504733 2.209490 5.100758 2.790744 4.072176 6.809665 7.595030 7.066261 3.491703 1.101947 2.806747 2.847982 5.091917 4.142439 4.537571 7.892643 6.759851 6.359466 7.545707 8.573714 7.729520 8.107681 6.597769 7.201382 3.740544 3.800424 4.378260 1.792407 1.791787 0.000000 3.927000 7.622069 6.409169 7.124324 2.198027 5.885067 3.503432 4.583769 7.031270 7.894740 8.214674 2.736705 2.774771 1.106700 4.145210 6.247942 5.487848 4.638827 8.088419 6.492330 6.783111 7.418598 8.839224 8.249899 9.121808 7.989389 8.571389 2.472190 3.754655 3.100765 3.788889 2.545295 3.135777 0.000000 2.347396 6.400643 4.813097 6.560532 2.210768 5.133785 2.788826 4.089489 6.859288 7.209647 7.587454 3.491948 2.813374 1.102015 2.832763 5.116841 4.111464 4.558352 7.950871 6.444852 6.759445 6.803142 8.253201 7.340026 8.582534 7.469976 7.728270 3.734001 4.378934 3.805922 3.834789 3.151534 2.621945 1.791015 0.000000 3.647207 6.450974 5.560037 5.944852 2.207273 4.764348 2.804610 3.628850 5.957044 6.462125 7.214026 2.764390 3.518987 1.106103 3.452295 5.139646 4.549291 3.776719 6.989497 5.310824 5.969375 5.863900 7.419395 6.799064 8.078428 7.211183 7.542716 3.078740 3.801467 2.568864 4.379139 3.788962 3.832037 1.791384 1.792758 0.000000 0.995628 4.661957 2.199361 6.158858 3.952406 4.640108 3.265143 4.355435 7.088654 6.781925 6.675916 5.464737 3.943379 4.037711 1.954925 3.800586 2.401283 5.329819 8.116524 7.114193 7.055925 6.779422 7.860872 6.479856 7.770946 6.586661 6.371725 6.089738 5.855187 5.895460 4.400737 4.811630 3.117502 4.883032 3.237525 4.555396 0.000000 4.661248 0.995759 2.196799 3.951173 6.159125 3.265120 4.639535 4.355122 5.464253 4.036326 3.939949 7.086794 6.678813 6.781622 3.799873 1.954521 2.400442 5.329651 6.086909 5.897642 5.854920 4.556104 4.879994 3.235176 4.806775 4.399037 3.112440 8.115877 7.055498 7.107100 6.588743 7.773800 6.377266 7.861104 6.481722 6.776580 4.295171 0.000000 3.109577 3.119727 0.993116 5.442504 5.437498 4.204282 4.200489 4.634671 6.720345 5.525004 5.950485 6.714809 5.947163 5.518015 2.923111 2.928311 2.010035 5.705516 7.575221 6.794480 7.051323 5.565449 6.563696 4.891390 6.928661 6.264388 5.385110 7.569908 7.047810 6.785731 6.261214 6.925339 5.382977 6.557111 4.885259 5.556730 2.553453 2.562054 0.000000 0.6343353 0.3500083 0.2513675 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9903 LenP2D= 32245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -770.840869664793 -770.946553331310 -0.105683666517 -771.271656715833 -0.325103384523 -771.288301904553 -0.016645188720 -771.313380506531 -0.025078601979 -771.314627925518 -0.001247418986 -771.314680101091 -0.000052175574 -771.314690557680 -0.000010456589 -771.314747558611 -0.000057000931 -771.314747943956 -0.000000385345 -771.314748050504 -0.000000106548 -771.314748211737 -0.000000161233 -771.314748218286 -0.000000006549 -771.314748218413 -0.000000000126 -771.314748218449 -0.000000000036 -771.314748218495 -0.000000000046 -771.314748218 16 7.687279434979e+02 -4.456634531469e+03 1.588075926712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45018693e-01 -8.33123587e-01 1.08355031e-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 8 8 8 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 1 0.027809861 -0.007287108 0.000656087 -0.035290955 -0.009728043 0.008284533 0.018808718 -0.038764766 -0.007381732 -0.007946182 0.003436102 0.001939174 0.038637962 0.021008001 -0.001923624 -0.055351702 0.033808473 -0.003685534 0.013825555 0.009396505 0.005013041 0.019222697 -0.018736213 0.000691505 -0.013908257 0.006105144 0.002857654 -0.002327850 0.005231152 0.009252599 0.003772276 -0.002893835 -0.008254329 0.008149751 -0.001553085 -0.002812847 -0.002799936 0.002683810 -0.005593094 -0.009608492 -0.005525194 0.004168337 -0.015340600 0.005733132 -0.001385109 0.033686414 0.004792812 -0.003924665 -0.004151461 0.031027608 0.002411163 -0.001052913 0.005086331 -0.000035348 -0.006938500 0.000537069 -0.000117230 0.005544729 0.000271144 0.003024938 0.005140567 -0.000192982 -0.003119141 0.003791216 0.001108953 0.005563960 -0.004703246 0.005850818 -0.000521904 0.001802568 -0.006668764 -0.003575213 -0.003941640 0.005592584 0.001965681 0.003134177 0.002161027 -0.006359124 0.000470633 -0.006533265 0.002566182 0.006381614 -0.000570883 0.000145094 -0.005492125 0.001051170 -0.003737739 -0.005038439 0.000536257 0.003774177 -0.003766128 0.001238261 -0.006062623 0.004113148 0.005755782 0.001482878 -0.001844436 -0.006434516 0.003280963 0.003283333 0.005413132 -0.002941580 -0.000677272 -0.006632310 -0.002055996 -0.002997362 0.002196770 0.006636148 0.000636320 -0.018820628 0.000414207 -0.006006442 -0.016038164 -0.012367251 -0.009027604 -0.013642281 0.011725760 0.055351702 0.011935684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.350610108789 -771.350630060576 -0.000019951787 -771.350629754229 0.000000306347 -771.350630208473 -0.000000454244 -771.350630213108 -0.000000004636 -771.350630216328 -0.000000003220 -771.350630216496 -0.000000000168 -771.350630216503 -0.000000000006 -771.350630216502 0.000000000001 -771.350630217 9 7.674310808498e+02 -4.402855225317e+03 1.562051075718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 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 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 -18.815816 -18.791905 -18.791812 -9.965090 -9.965045 -9.960071 -9.912924 -9.912865 -9.906098 -9.906060 -9.896143 -9.876264 -9.876263 -9.867563 -9.867517 -9.867152 -9.867030 -0.993972 -0.969779 -0.956891 -0.780857 -0.738667 -0.721786 -0.662021 -0.659930 -0.611767 -0.605147 -0.600945 -0.600829 -0.567865 -0.556635 -0.521532 -0.498161 -0.497195 -0.468094 -0.461015 -0.415415 -0.410653 -0.394266 -0.386475 -0.378822 -0.376879 -0.373569 -0.360019 -0.351023 -0.346706 -0.339907 -0.331245 -0.324115 -0.319807 -0.319558 -0.318212 -0.311775 -0.305036 -0.300708 -0.291518 -0.290394 -0.282439 -0.279074 -0.267510 -0.266011 -0.263847 -0.256340 -0.203377 -0.182557 -0.028237 -0.019316 -0.009303 0.060806 0.062962 0.084657 0.095597 0.102257 0.102366 0.111947 0.126833 0.128558 0.131643 0.137642 0.142716 0.147474 0.156380 0.159684 0.161433 0.168184 0.170741 0.177814 0.182335 0.183417 0.183464 0.187081 0.193999 0.203867 0.209803 0.212891 0.220788 0.223365 0.227525 0.238794 0.249908 0.251539 0.257213 0.271743 0.279321 0.284931 0.288053 0.291454 0.295931 0.300461 0.303395 0.311617 0.316701 0.333670 0.351413 0.356281 0.363460 0.367676 0.373131 0.384785 0.386656 0.397329 0.400230 0.403421 0.413126 0.418792 0.419808 0.430362 0.448291 0.454090 0.464719 0.468799 0.477949 0.489246 0.496755 0.499949 0.506404 0.537316 0.553081 0.573739 0.588806 0.595536 0.610036 0.610881 0.623069 0.644857 0.647839 0.670979 0.680926 0.721903 0.736095 0.741406 0.759666 0.790583 0.792528 0.829955 0.842531 0.877758 0.890373 0.903178 0.915249 0.957070 0.969136 0.975594 0.975689 1.000257 1.003302 1.031666 1.038565 1.048878 1.074745 1.083674 1.096253 1.100377 1.100941 1.140574 1.140781 1.161616 1.166905 1.168812 1.182782 1.184461 1.186046 1.189662 1.197894 1.214069 1.257365 1.259261 1.289317 1.293381 1.312208 1.345589 1.370306 1.453359 1.555156 1.676725 1.762126 1.785153 22.319314 22.581870 22.582826 22.615663 22.622706 22.646799 22.652534 22.656424 22.662444 22.710815 22.713981 22.738781 22.746006 22.840923 41.489011 41.530441 41.541874 29.118417 29.116768 29.116759 15.954279 15.954332 15.953589 15.960567 15.960645 15.954088 15.954456 15.952645 15.956072 15.956094 15.956353 15.956353 15.956342 15.956336 2.439570 2.575874 2.735266 1.559519 1.397442 1.456637 1.738598 1.745992 1.341094 1.342029 1.331995 1.333306 1.715697 1.704256 1.575992 1.664036 1.681838 1.519381 1.665920 1.393230 1.119694 1.468878 1.133099 1.073241 0.970921 1.089228 1.094852 1.626133 1.352557 1.975558 1.351191 1.182523 1.512278 1.289898 1.184259 1.585957 1.082791 1.268226 2.299232 1.387394 1.303829 1.255887 1.426054 1.506228 1.590393 1.573417 1.658935 1.701122 1.612616 1.772436 1.703549 1.749017 1.772565 1.175941 1.936178 1.640070 1.297982 1.046053 1.138838 1.155683 1.082717 1.100409 1.471823 1.373088 1.749074 1.511836 1.272136 1.153433 0.952275 0.940058 1.262696 1.262966 1.201837 0.818149 1.511888 1.917016 1.330841 1.354676 1.182642 1.263069 1.396410 1.908172 1.491533 1.564879 1.518097 1.621567 1.469145 1.488011 1.692555 1.190239 1.713606 1.174785 1.452173 1.424200 1.026305 1.684122 1.901933 1.279180 2.386570 1.734621 1.782537 1.870462 2.027148 1.043878 0.959176 1.767860 2.075962 2.142386 2.689377 2.332949 2.316126 2.618551 2.563002 1.843056 1.999217 2.279479 1.915038 2.140318 1.732994 2.003853 2.194167 2.255169 2.947888 2.095727 2.310678 2.566467 2.113880 1.955844 2.061579 1.989591 2.631781 2.395469 2.412226 2.217559 2.643192 2.616848 2.899204 2.935788 2.669865 2.420322 3.021386 3.030731 2.628154 2.910865 3.024164 3.150096 3.097486 2.775275 2.963706 2.777221 2.738122 2.750406 2.740488 2.749465 2.891468 2.649294 2.652060 2.957547 2.890140 2.601619 2.644395 2.623386 2.688169 2.641146 3.167356 2.661370 2.859173 2.817945 2.670131 2.595441 2.983360 2.611332 2.942874 3.033546 3.314491 3.268967 3.067204 5.046056 5.136699 5.066974 57.407653 57.409779 57.405074 57.402165 57.408575 57.398595 57.398232 57.398180 57.395549 57.385144 57.407212 57.400952 57.389421 57.389001 105.845383 105.844533 105.844955 7.674310808498D+02 PT4836.200S 2017-07-11T18:11:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 H -0.419406 -0.417177 -0.447743 0.174177 0.146449 0.458694 0.459713 -0.602115 -0.799293 -0.754057 -0.746836 -0.787508 -0.745897 -0.739255 -0.070109 -0.049267 -0.079592 0.305466 0.233559 0.222792 0.222472 0.217704 0.206997 0.256915 0.209004 0.215779 0.246012 0.231782 0.220160 0.220354 0.214130 0.205089 0.259605 0.205997 0.256042 0.212294 0.375691 0.333116 0.348262 0.00000 -9.96007 -9.91292 -9.91287 -9.90610 -9.90606 -9.89614 -9.87626 -9.87626 -9.86756 -9.86752 -9.86715 -9.86703 -0.99397 -0.96978 -0.95689 -0.78086 -0.73867 -0.72179 -0.66202 -0.65993 -0.61177 -0.60515 -0.60094 -0.60083 -0.56787 -0.55663 -0.52153 -0.49816 -0.49719 -0.46809 -0.46101 -0.41541 -0.41065 -0.39427 -0.38648 -0.37882 -0.37688 -0.37357 -0.36002 -0.35102 -0.34671 -0.33991 -0.33125 -0.32411 -0.31981 -0.31956 -0.31821 -0.31178 -0.30504 -0.30071 -0.29152 -0.29039 -0.28244 -0.27907 -0.26751 -0.26601 -0.26385 -0.25634 -0.20338 -0.18256 -0.02824 -0.01932 -0.00930 0.06081 0.06296 0.08466 0.09560 0.10226 0.10237 0.11195 0.12683 0.12856 0.13164 0.13764 0.14272 0.14747 0.15638 0.15968 0.16143 0.16818 0.17074 0.17781 0.18234 0.18342 0.18346 0.18708 0.19400 0.20387 0.20980 0.21289 0.22079 0.22336 0.22752 0.23879 0.24991 0.25154 0.25721 0.27174 0.27932 0.28493 0.28805 0.29145 0.29593 0.30046 0.30340 0.31162 0.31670 0.33367 0.35141 0.35628 0.36346 0.36768 0.37313 0.38478 0.38666 0.39733 0.40023 0.40342 0.41313 0.41879 0.41981 0.43036 0.44829 0.45409 0.46472 0.46880 0.47795 0.48925 0.49675 0.49995 0.50640 0.53732 0.55308 0.57374 0.58881 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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 H 1S 2S 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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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 H 1S|2S|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|39 H 1S|2S 1.13231 0.85943 0.94659 0.90629 1.12415 1.02554 1.30376 0.38210 0.23879 0.52541 1.13231 0.85942 0.94658 0.90632 1.11864 1.03102 1.30390 0.37839 0.24209 0.52558 1.13232 0.85950 0.94094 0.92178 1.33536 1.01297 1.09732 0.53008 0.29980 0.36176 1.17439 0.81394 0.72424 0.52401 0.84535 0.85383 0.86005 0.04714 0.00657 0.00366 1.17439 0.81394 0.72426 0.52394 0.84428 0.85480 0.86004 0.04907 0.00462 0.00374 1.17435 0.81383 0.74588 0.43904 0.91538 0.88139 0.79734 -0.16588 -0.27649 0.23412 1.17435 0.81384 0.74585 0.43947 0.91495 0.88163 0.79739 -0.16337 -0.27987 0.23412 1.17434 0.81377 0.74174 0.64859 0.90730 0.95180 0.76540 0.14073 0.23871 0.27536 1.17427 0.81421 0.72453 0.71231 0.91908 0.86615 0.91575 0.24048 0.15580 0.22752 1.17427 0.81425 0.72376 0.71226 0.89192 0.93612 0.87253 0.20100 0.24047 0.16625 1.17427 0.81425 0.72407 0.71084 0.89503 0.93711 0.86820 0.20457 0.23924 0.15919 1.17427 0.81421 0.72455 0.71230 0.91941 0.86595 0.91575 0.24278 0.15387 0.22725 1.17427 0.81425 0.72410 0.71071 0.89563 0.93683 0.86781 0.20493 0.23937 0.15867 1.17427 0.81425 0.72376 0.71225 0.89175 0.93579 0.87302 0.20047 0.24028 0.16694 1.17439 0.81377 0.76103 0.40253 0.80272 0.91247 0.83343 0.05834 -0.01931 0.19722 1.17439 0.81377 0.76107 0.40238 0.79677 0.91858 0.83331 0.05737 -0.01723 0.19756 1.17426 0.81391 0.74196 0.39283 0.94772 0.71239 0.92243 0.19819 0.04467 0.29246 0.52095 0.20093 0.51141 0.26764 0.51193 0.27274 0.51203 0.27194 0.51125 0.27845 0.51156 0.28608 0.50959 0.22740 0.51152 0.28736 0.51116 0.27753 0.50942 0.23044 0.51141 0.26755 0.51205 0.27195 0.51196 0.27264 0.51115 0.27743 0.51154 0.28726 0.50945 0.23091 0.51155 0.28612 0.50960 0.22747 0.51124 0.27842 0.47419 0.15660 0.47402 0.15641 0.47662 0.14458 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 H -0.444368 -0.444245 -0.491822 0.146818 0.146929 0.441022 0.441650 -0.657739 -0.750096 -0.732838 -0.726771 -0.750334 -0.726568 -0.732790 0.063407 0.062037 -0.240817 0.278124 0.220944 0.215330 0.216025 0.210303 0.202355 0.263006 0.201114 0.211307 0.260140 0.221040 0.216000 0.215408 0.211419 0.201200 0.259635 0.202337 0.262924 0.210340 0.369209 0.369575 0.378794 0.00000 -5.50326610e-03 -6.44390066e-01 4.24367459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0140 -1.6379 1.0786 1.9612 -109.8780 -89.8843 -105.8598 0.3348 -0.0968 -4.8470 -8.0040 11.9897 -3.9858 0.3348 -0.0968 -4.8470 7.2648 -93.9298 4.1687 0.7350 -2.4230 -2.9221 2.1516 -16.6459 20.5932 0.4756 -3847.0682 -1679.9120 -477.2595 20.9860 5.9436 17.9222 -78.9865 5.5175 -3.5743 -882.8216 -746.6271 -367.9295 11.4453 -0.5313 6.7409 0 -771.3506302 5.103E-9 4.03E-5 -5.9507539,8.9140733,-2.9633195,0.2489332,-0.0719912,-3.6036528 C01 [X(C14H22O3)] -0.0055033 -0.6443901 0.4243675 @ -0.000041764 0.000154408 -0.000027073 0.000020075 -0.000058319 0.000026873 0.000043694 -0.000071191 -0.000028896 -0.000050041 -0.000012583 -0.000005178 -0.000046128 -0.000054131 -0.000004516 0.000105386 -0.000074373 -0.000027681 0.000068144 -0.000044573 0.000043753 -0.000068931 0.000096331 -0.000008569 0.000015096 -0.000063347 -0.000010726 0.000041042 0.000023662 -0.000009891 -0.000000681 0.000043669 0.000006598 -0.000035021 0.000000695 0.000001844 -0.000034886 -0.000003520 0.000042457 0.000004315 0.000018461 -0.000005218 0.000182386 -0.000006532 0.000033385 -0.000047003 0.000098439 -0.000028090 -0.000036614 0.000101398 -0.000000190 0.000013149 0.000000855 -0.000020869 -0.000029407 0.000026066 0.000001122 -0.000003954 -0.000002443 0.000009807 0.000001488 -0.000006300 -0.000016483 -0.000006548 -0.000001432 0.000014766 -0.000026884 0.000013319 0.000007045 -0.000008517 -0.000011043 -0.000006265 -0.000010729 0.000011390 0.000000789 0.000003134 -0.000006964 -0.000022373 0.000000018 0.000001956 0.000003247 0.000012363 0.000010419 -0.000010523 -0.000022943 0.000007832 -0.000008723 0.000017144 0.000023691 0.000013373 0.000001542 -0.000008255 -0.000014025 0.000018856 0.000008122 0.000004590 0.000004033 -0.000043662 -0.000007848 0.000005190 0.000006040 -0.000013140 -0.000021847 -0.000031811 0.000011414 0.000004383 -0.000008448 0.000016282 0.000013056 -0.000073486 -0.000049614 -0.000033518 -0.000013284 0.000018012 -0.000049080 -0.000051057 0.000070532 216.1479999999999 AuxInfo=1/0/N:9,10,11,12,13,14,8,6,7,16,15,17,4,5,2,1,3/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:39OOOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s4;s4;s4;s5;s5;s5;s1s7;s2s6;s3s15s16;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000138079 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,8,6,7,16,15,17,4,5,2,1,3/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:39OOOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s4;s4;s4;s5;s5;s5;s1s7;s2s6;s3s15s16;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3735.inp" -scrdir="/scratch/" chk=000138079-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 000138079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 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 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 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000045 0.009591 0.002492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1302.0224213763 214 496 214 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:9,10,11,12,13,14,8,6,7,16,15,17,4,5,2,1,3/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:39OOOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s4;s4;s4;s5;s5;s5;s1s7;s2s6;s3s15s16;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828477 0.000000 2.766251 2.765022 0.000000 5.830070 2.983006 5.045339 0.000000 2.984805 5.830316 5.047236 5.195729 0.000000 4.283529 2.475960 3.759635 1.546990 3.942007 0.000000 2.476244 4.283202 3.760067 3.941982 1.547540 2.530019 0.000000 3.727098 3.726714 4.186442 2.601992 2.601872 1.420356 1.420454 0.000000 6.579087 4.512143 6.321911 1.551027 5.202344 2.570381 4.314793 2.904056 0.000000 6.541426 3.067545 5.378490 1.559458 6.192657 2.538969 4.892622 3.668042 2.515543 0.000000 6.493244 3.082368 5.390782 1.559710 6.129809 2.537527 4.852782 3.644966 2.516255 2.548439 0.000000 4.513233 6.576805 6.321832 5.200042 1.550745 4.312289 2.569620 2.901746 4.743736 6.252995 6.197694 0.000000 3.087429 6.495076 5.395633 6.129741 1.559718 4.853535 2.538421 3.644932 6.198445 7.297521 6.763524 2.516323 0.000000 3.068315 6.542026 5.380337 6.193281 1.559424 4.892976 2.539627 3.668416 6.256728 6.913564 7.297661 2.515234 2.548537 0.000000 1.409585 3.731668 2.455536 4.422834 2.592096 2.876172 1.419887 2.407328 5.197065 5.180937 5.149716 3.907520 3.132996 3.122910 0.000000 3.731857 1.409294 2.454750 2.591012 4.423363 1.419999 2.876149 2.407320 3.907871 3.122017 3.129967 5.195253 5.151849 5.181529 2.472733 0.000000 2.417908 2.417831 1.444805 3.879938 3.880825 2.448750 2.448672 2.742143 5.012985 4.422509 4.443494 5.011944 4.446550 4.423276 1.410378 1.410379 0.000000 4.611935 4.611586 5.276591 2.767141 2.766367 2.148079 2.148135 1.090177 2.444225 3.893019 3.866882 2.441084 3.865332 3.893055 3.389283 3.389318 3.832175 0.000000 7.647546 5.106386 7.196618 2.177575 6.293241 3.515340 5.416449 4.001824 1.105351 2.719761 2.729190 5.748237 7.267591 7.334510 6.254036 4.745299 5.957544 3.528479 0.000000 6.513652 4.963603 6.514794 2.216955 4.903838 2.856380 4.180961 2.862770 1.106080 2.779153 3.504512 4.321578 6.097292 5.761229 5.180499 4.210441 5.158721 2.239117 1.784192 0.000000 6.493650 4.972578 6.530558 2.217027 4.865293 2.863924 4.163851 2.856911 1.105961 3.503618 2.771390 4.282843 5.664093 6.102357 5.171974 4.221520 5.181372 2.224660 1.783663 1.795812 0.000000 6.452150 3.649078 5.561065 2.207230 5.944502 2.804706 4.764950 3.628802 2.764398 1.106085 3.518852 5.952390 7.214196 6.462872 5.140832 3.453414 4.550772 3.776044 3.080232 2.567862 3.801107 0.000000 7.621416 3.924361 6.406147 2.198044 7.124545 3.502741 5.885238 4.584036 2.737261 1.106655 2.774179 7.028888 8.214813 7.895798 6.247294 4.143505 5.486457 4.639974 2.473281 3.099408 3.755890 1.791464 0.000000 6.397575 2.346196 4.809093 2.210656 6.558009 2.787119 5.131340 4.087532 3.492198 1.102035 2.813619 6.854018 7.586234 7.207038 5.114012 2.830334 4.108631 4.557004 3.734387 3.805516 4.379481 1.792676 1.791132 0.000000 7.580215 3.941675 6.419944 2.197870 7.066576 3.501541 5.850127 4.563073 2.732687 2.778497 1.106657 6.974634 7.741898 8.230485 6.221383 4.152106 5.505291 4.613660 2.478032 3.757282 3.079084 3.788309 2.544071 3.151209 0.000000 6.359493 3.661800 5.571275 2.207518 5.827408 2.797354 4.688901 3.584891 2.770885 3.518884 1.105864 5.850991 6.251475 7.147322 5.078671 3.457326 4.576619 3.729057 3.102483 3.802260 2.566194 4.378872 3.787982 3.835191 1.791864 0.000000 6.353178 2.367255 4.828076 2.209522 6.502702 2.788833 5.097780 4.070518 3.491773 2.807420 1.101934 6.807040 7.064697 7.592718 5.087341 2.843147 4.137027 4.537548 3.738342 4.378852 3.801501 3.832683 3.136073 2.623052 1.791829 1.792409 0.000000 5.109725 7.646093 7.198460 6.290559 2.178320 5.414212 3.515601 3.999814 5.747005 7.329759 7.267243 1.105370 2.732153 2.719064 4.746578 6.253085 5.957909 3.524881 6.706387 5.276593 5.232586 6.983158 8.084849 7.944939 8.022722 6.869085 7.890722 0.000000 4.973850 6.492343 6.531032 4.864121 2.216392 4.162505 2.863598 2.855557 4.283007 6.100055 5.664808 1.105941 2.769802 3.503071 4.221566 5.171256 5.181126 2.222327 5.233603 4.062387 3.609037 5.965918 6.782014 6.756156 6.388383 5.176138 6.358608 1.783791 0.000000 4.961799 6.506517 6.510253 4.897410 2.216126 4.173859 2.852798 2.856609 4.318937 5.753021 6.092531 1.106057 3.504229 2.779801 4.206705 5.173928 5.153398 2.232856 5.276246 3.676691 4.060178 5.301661 6.486050 6.434659 6.783103 5.917404 6.752950 1.784180 1.795685 0.000000 3.665565 6.359965 5.574598 5.826349 2.207695 4.688737 2.797374 3.584094 5.850291 7.146231 6.250754 2.771928 1.105875 3.519071 3.459019 5.079699 4.578416 3.727013 6.867516 5.920460 5.174228 7.210220 7.988448 7.468182 7.196520 5.596710 6.595680 3.107143 2.565587 3.802061 0.000000 3.947797 7.581753 6.425509 7.065416 2.197691 5.850016 3.502229 4.562194 6.973958 8.229202 7.741111 2.732103 1.106599 2.779110 4.155386 6.223135 5.508472 4.610817 8.021882 6.786166 6.386144 8.077239 9.120825 8.580372 8.679835 7.196440 8.105571 2.480610 3.076014 3.757574 1.791881 0.000000 2.374072 6.357722 4.835589 6.504733 2.209490 5.100758 2.790743 4.072176 6.809665 7.595030 7.066261 3.491703 1.101947 2.806747 2.847981 5.091917 4.142438 4.537570 7.892643 6.759851 6.359466 7.545707 8.573714 7.729520 8.107680 6.597768 7.201382 3.740544 3.800423 4.378260 1.792406 1.791787 0.000000 3.927001 7.622069 6.409169 7.124325 2.198027 5.885066 3.503432 4.583769 7.031270 7.894740 8.214674 2.736706 2.774771 1.106699 4.145209 6.247942 5.487847 4.638827 8.088419 6.492330 6.783111 7.418598 8.839224 8.249899 9.121807 7.989389 8.571390 2.472190 3.754655 3.100766 3.788889 2.545296 3.135777 0.000000 2.347396 6.400643 4.813098 6.560533 2.210768 5.133784 2.788827 4.089490 6.859289 7.209647 7.587454 3.491949 2.813374 1.102015 2.832763 5.116841 4.111464 4.558352 7.950871 6.444852 6.759444 6.803142 8.253201 7.340027 8.582534 7.469976 7.728271 3.734001 4.378934 3.805922 3.834789 3.151534 2.621945 1.791014 0.000000 3.647207 6.450974 5.560037 5.944852 2.207272 4.764348 2.804610 3.628850 5.957044 6.462125 7.214026 2.764390 3.518987 1.106103 3.452294 5.139646 4.549290 3.776718 6.989496 5.310823 5.969374 5.863900 7.419395 6.799063 8.078428 7.211183 7.542716 3.078740 3.801467 2.568864 4.379139 3.788962 3.832037 1.791384 1.792758 0.000000 0.995627 4.661956 2.199362 6.158858 3.952406 4.640107 3.265143 4.355435 7.088654 6.781925 6.675916 5.464737 3.943379 4.037711 1.954925 3.800586 2.401283 5.329819 8.116524 7.114193 7.055924 6.779422 7.860872 6.479856 7.770946 6.586661 6.371726 6.089738 5.855187 5.895460 4.400737 4.811629 3.117502 4.883031 3.237525 4.555396 0.000000 4.661247 0.995758 2.196799 3.951172 6.159125 3.265119 4.639535 4.355122 5.464253 4.036327 3.939949 7.086795 6.678813 6.781622 3.799874 1.954521 2.400442 5.329651 6.086909 5.897642 5.854920 4.556104 4.879993 3.235176 4.806775 4.399037 3.112441 8.115877 7.055498 7.107100 6.588743 7.773800 6.377266 7.861104 6.481723 6.776580 4.295171 0.000000 3.109576 3.119726 0.993115 5.442503 5.437497 4.204281 4.200489 4.634671 6.720345 5.525004 5.950485 6.714809 5.947163 5.518015 2.923111 2.928311 2.010035 5.705515 7.575221 6.794480 7.051322 5.565449 6.563695 4.891389 6.928661 6.264388 5.385110 7.569908 7.047810 6.785731 6.261214 6.925338 5.382977 6.557110 4.885259 5.556730 2.553453 2.562054 0.000000 C14H22O3 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 0 216.1479999999999 AuxInfo=1/0/N:9,10,11,12,13,14,8,6,7,16,15,17,4,5,2,1,3/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:39OOOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s4;s4;s4;s5;s5;s5;s1s7;s2s6;s3s15s16;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6343353 0.3500083 0.2513675 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= 10731 NPrTT= 53724 LenC2= 9903 LenP2D= 32245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -770.916068599968 -771.010598369085 -0.094529769117 -771.309074424863 -0.298476055777 -771.332522448040 -0.023448023177 -771.349464267090 -0.016941819050 -771.350515712137 -0.001051445047 -771.350567203700 -0.000051491563 -771.350576538268 -0.000009334568 -771.350628588249 -0.000052049981 -771.350628962406 -0.000000374157 -771.350629015280 -0.000000052873 -771.350629149013 -0.000000133733 -771.350629155249 -0.000000006236 -771.350629155436 -0.000000000187 -771.350629155486 -0.000000000050 -771.350629155481 0.000000000005 -771.350629155 16 7.674310938576e+02 -4.402855178772e+03 1.562051034382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606919. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 3.24D+02 1.09D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.12D+02 2.15D+00. 117 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 2.24D-01 4.91D-02. 117 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 6.52D-05 6.33D-04. 60 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 8.18D-09 8.17D-06. 3 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 8.53D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.18D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 533 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.912 0.010 174.769 -0.006 -0.764 116.244 350.480 -0.012 317.668 -0.008 0.672 186.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3038.700S 2017-07-11T18:24:17.000+02:00 -18.81582 -18.79190 -18.79181 -9.96509 -9.96505 -9.96007 -9.91293 -9.91286 -9.90610 -9.90606 -9.89614 -9.87627 -9.87626 -9.86756 -9.86752 -9.86715 -9.86703 -0.99397 -0.96978 -0.95689 -0.78086 -0.73867 -0.72179 -0.66202 -0.65993 -0.61177 -0.60515 -0.60094 -0.60083 -0.56787 -0.55664 -0.52153 -0.49816 -0.49720 -0.46809 -0.46102 -0.41542 -0.41065 -0.39427 -0.38648 -0.37882 -0.37688 -0.37357 -0.36002 -0.35102 -0.34671 -0.33991 -0.33125 -0.32411 -0.31981 -0.31956 -0.31821 -0.31178 -0.30504 -0.30071 -0.29152 -0.29039 -0.28244 -0.27907 -0.26751 -0.26601 -0.26385 -0.25634 -0.20338 -0.18256 -0.02824 -0.01932 -0.00930 0.06081 0.06296 0.08466 0.09560 0.10226 0.10237 0.11195 0.12683 0.12856 0.13164 0.13764 0.14272 0.14747 0.15638 0.15968 0.16143 0.16818 0.17074 0.17781 0.18234 0.18342 0.18346 0.18708 0.19400 0.20387 0.20980 0.21289 0.22079 0.22336 0.22752 0.23879 0.24991 0.25154 0.25721 0.27174 0.27932 0.28493 0.28805 0.29145 0.29593 0.30046 0.30340 0.31162 0.31670 0.33367 0.35141 0.35628 0.36346 0.36768 0.37313 0.38478 0.38666 0.39733 0.40023 0.40342 0.41313 0.41879 0.41981 0.43036 0.44829 0.45409 0.46472 0.46880 0.47795 0.48924 0.49676 0.49995 0.50641 0.53732 0.55308 0.57374 0.58881 0.59554 0.61004 0.61088 0.62307 0.64486 0.64784 0.67098 0.68093 0.72190 0.73609 0.74141 0.75966 0.79058 0.79253 0.82996 0.84253 0.87776 0.89037 0.90318 0.91525 0.95707 0.96914 0.97559 0.97569 1.00026 1.00330 1.03167 1.03857 1.04888 1.07475 1.08368 1.09625 1.10038 1.10094 1.14057 1.14078 1.16162 1.16691 1.16881 1.18278 1.18446 1.18605 1.18966 1.19789 1.21407 1.25737 1.25926 1.28932 1.29338 1.31221 1.34559 1.37030 1.45336 1.55516 1.67672 1.76212 1.78515 22.31931 22.58187 22.58283 22.61566 22.62271 22.64680 22.65253 22.65642 22.66244 22.71081 22.71398 22.73878 22.74601 22.84092 41.48901 41.53044 41.54187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 H -0.444374 -0.444238 -0.491821 0.146879 0.146889 0.441073 0.441523 -0.657663 -0.750092 -0.732871 -0.726810 -0.750329 -0.726538 -0.732755 0.063405 0.062023 -0.240818 0.278123 0.220937 0.215319 0.216015 0.210305 0.202357 0.263012 0.201119 0.211311 0.260146 0.221045 0.216007 0.215415 0.211415 0.201198 0.259626 0.202333 0.262916 0.210337 0.369207 0.369578 0.378795 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 O O O C C C C C C C C C C C C C C -0.075166 -0.074660 -0.113026 0.146879 0.146889 0.441073 0.441523 -0.379540 -0.097820 -0.057197 -0.054234 -0.097862 -0.054298 -0.057169 0.063405 0.062023 -0.240818 0.00000 4.17901187e-03 6.45987730e-01 -4.21967047e-01 2.03911641e+02 1.02952618e-02 1.74769053e+02 -6.46367223e-03 -7.64490973e-01 1.16243875e+02 -0.0003 0.0007 0.0009 1.8453 4.9274 9.1277 54.9366 57.9836 85.8393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.9283 57.9662 85.8359 116.7236 144.1481 174.8140 203.3300 210.6276 219.6584 239.8866 247.3147 253.0970 262.2040 266.1168 277.5980 301.6010 308.3841 309.8710 316.6714 323.6177 327.2116 339.5029 341.6963 367.2959 403.4092 409.3148 424.8138 476.2005 494.2458 498.8503 530.5787 547.2714 560.2055 604.8113 654.0438 683.0985 694.4657 728.8618 744.5828 808.2267 867.9458 906.8032 909.9254 921.0599 923.9848 934.6140 937.1839 949.2242 949.4631 1021.6193 1022.8456 1034.9085 1035.7577 1035.8646 1116.2185 1160.6644 1170.5445 1201.3569 1204.5238 1205.6635 1218.0022 1221.0016 1253.2756 1279.7337 1290.4975 1334.4178 1373.2950 1373.4892 1375.4047 1376.7546 1396.2170 1398.4691 1402.7122 1416.1584 1456.6010 1457.0414 1463.5704 1474.3222 1475.9217 1476.8056 1477.6394 1480.6569 1490.0081 1491.7442 1492.6315 1505.5453 1506.5644 1604.9243 1616.7326 2970.9784 2971.2310 2973.6027 2973.7035 2978.0925 2978.6993 3060.9450 3061.0873 3064.8903 3065.1643 3068.2154 3068.7423 3073.6227 3074.5398 3100.6043 3100.6317 3104.0082 3104.1115 3195.1155 3479.3098 3483.7584 3510.4919 2.9685 3.0003 4.4788 3.6438 3.4767 7.2567 1.5666 3.0286 1.0382 1.4933 2.7419 1.8876 1.1435 1.0838 4.2152 2.5702 2.6938 4.5927 2.8188 1.3335 1.0428 1.9893 2.6592 2.3683 2.8428 2.6477 2.8203 5.7211 2.7578 6.0906 1.1344 2.6668 4.3864 1.0524 4.8408 7.7638 7.9789 4.8435 5.2660 3.2621 2.5496 3.6623 1.5983 1.7552 1.5856 1.6750 1.7068 1.2044 1.2042 1.9106 1.3972 1.6921 1.5077 1.6954 1.7807 1.8790 1.5619 2.9067 2.9274 2.8992 2.3947 2.8468 2.5538 2.5351 1.4623 2.8824 1.1845 1.1849 1.2593 1.2080 3.1083 1.6477 1.2638 2.7357 1.0494 1.0478 1.4518 1.0527 1.0488 1.0484 1.0744 1.0743 1.0655 1.0510 1.8798 1.0558 1.0653 6.7972 6.9226 1.0354 1.0354 1.0361 1.0361 1.0369 1.0368 1.1001 1.1001 1.0993 1.0993 1.0997 1.0998 1.0983 1.0981 1.0989 1.0989 1.0982 1.0982 1.0879 1.0643 1.0644 1.0664 0.0053 0.0059 0.0194 0.0292 0.0426 0.1307 0.0382 0.0792 0.0295 0.0506 0.0988 0.0712 0.0463 0.0452 0.1914 0.1377 0.1509 0.2598 0.1665 0.0823 0.0658 0.1351 0.1829 0.1882 0.2726 0.2614 0.2999 0.7644 0.3969 0.8930 0.1882 0.4706 0.8111 0.2268 1.2201 2.1345 2.2672 1.5160 1.7201 1.2555 1.1316 1.7743 0.7797 0.8773 0.7976 0.8621 0.8833 0.6394 0.6396 1.1749 0.8613 1.0678 0.9530 1.0718 1.3072 1.4914 1.2609 2.4717 2.5025 2.4830 2.0931 2.5006 2.3633 2.4462 1.4349 3.0241 1.3162 1.3170 1.4035 1.3490 3.5700 1.8986 1.4651 3.2325 1.3118 1.3107 1.8322 1.3481 1.3460 1.3472 1.3821 1.3876 1.3937 1.3779 2.4675 1.4100 1.4247 10.3155 10.6609 5.3846 5.3854 5.3977 5.3981 5.4181 5.4200 6.0728 6.0735 6.0843 6.0854 6.0995 6.1020 6.1130 6.1156 6.2244 6.2244 6.2342 6.2344 6.5436 7.5911 7.6112 7.7427 0.2461 0.2587 0.4480 3.1644 0.7431 1.6745 7.1316 2.8827 0.0640 15.8716 0.2492 56.3865 0.7960 0.2454 5.5973 4.1156 0.0083 10.7661 0.1305 0.7000 0.0378 1.7193 0.7735 0.5870 2.5480 0.3591 0.2363 1.4450 0.7086 2.4313 211.2705 21.9049 9.8907 29.4791 27.2598 0.1657 22.9711 0.1027 3.6574 1.2127 26.8845 75.4363 5.5629 0.0029 7.9735 0.3320 35.7673 0.0314 0.2962 1.9213 1.6754 25.7572 12.1752 24.6534 26.9725 0.3068 303.8668 86.6613 0.1333 21.9820 35.4042 13.6619 21.7858 58.8470 51.4868 0.5454 2.2014 47.9779 13.4290 35.5984 2.9590 6.1092 34.5013 94.6246 0.4614 0.1832 61.2903 0.2759 0.1135 0.1132 14.7206 9.6109 0.4017 23.1557 29.8618 33.1625 10.1342 0.7714 16.5624 19.4313 27.9309 0.8413 85.2065 65.5379 33.9493 3.1980 10.8394 25.8561 1.9311 0.9210 95.7142 202.4244 12.0060 0.1670 3.3552 0.2589 46.2742 2.6628 11.0310 91.8382 16.3229 8 8 8 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 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.12 0.04 0.12 0.14 -0.05 0.12 0.00 0.00 -0.09 -0.14 -0.06 0.12 0.13 0.06 0.13 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.02 -0.06 0.05 -0.11 0.05 -0.04 -0.11 -0.22 0.06 0.06 -0.13 0.04 0.21 -0.12 0.04 0.18 0.14 -0.05 0.20 0.23 -0.07 0.04 0.13 -0.05 0.17 0.00 0.00 -0.05 -0.05 -0.05 -0.14 0.06 0.06 -0.14 -0.24 -0.09 0.04 -0.15 -0.07 0.20 -0.14 -0.07 0.18 0.13 0.06 0.21 0.13 0.06 0.19 0.23 0.09 0.06 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.21 0.05 -0.12 -0.03 -0.06 0.12 -0.02 0.00 0.00 -0.20 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