Gaussian 09 GINC-KIMIK2030 CBGUSER 000020660 EM64L-G09RevD.01 25-Apr-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 204.18189999999993 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,17,4,5,15,16,2,3,11,12,1,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,10.3,11.3,14.3,15.3,17.3/rA:45CCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s7;s8;s6;s6;s9;s10;s11;s12;s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-739.inp" -scrdir="/scratch/" chk=000020660.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 000020660 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 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 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 2 3 6 18 4 19 20 5 21 22 7 23 24 8 25 26 11 12 9 27 28 10 29 30 13 31 32 14 33 34 15 35 16 36 37 38 39 40 41 42 17 43 17 44 45 1.548 1.5492 1.5206 1.0994 1.5353 1.0982 1.0979 1.5348 1.0951 1.0991 1.5302 1.0968 1.0956 1.5319 1.095 1.0974 1.3806 1.3806 1.5292 1.0964 1.0968 1.5292 1.0971 1.0973 1.5204 1.0962 1.0962 1.5212 1.096 1.0961 1.3948 1.0858 1.3951 1.0829 1.0946 1.0946 1.0947 1.0945 1.0946 1.0947 1.3947 1.0862 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 6 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 7 7 23 3 3 3 8 8 25 1 1 11 4 4 4 9 9 27 5 5 5 10 10 29 7 7 7 13 13 31 8 8 8 14 14 33 6 6 15 6 6 16 9 9 9 37 37 38 10 10 10 40 40 41 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 3 6 18 6 18 18 4 19 20 19 20 20 5 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 11 12 12 9 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 17 43 43 17 44 44 16 45 45 109.5454 112.152 107.7685 111.9423 106.8601 108.3378 115.571 109.4587 108.5967 108.6396 107.8511 106.3246 112.9999 112.8644 107.6749 110.8788 107.0928 104.7652 113.5256 109.2604 109.3911 109.2416 108.0738 107.149 113.2532 110.9002 108.8525 108.2031 108.8096 106.5905 118.9481 118.955 122.0969 111.1736 109.6029 109.4023 109.8958 109.5107 107.1672 113.365 109.1419 108.8781 109.4082 109.0743 106.7602 111.5022 109.8241 109.9342 109.2529 108.9979 107.2269 111.3623 109.7655 109.8181 109.4381 109.1022 107.2613 118.9543 121.6212 119.4241 118.9403 123.735 117.2958 111.0093 110.2671 110.985 108.0776 108.315 108.0807 110.2369 110.9815 111.0258 108.0965 108.0701 108.3244 120.0004 120.0006 119.999 119.9997 120.0355 119.9633 120.0084 119.9961 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 3 6 6 6 18 18 18 2 2 2 6 6 6 18 18 18 2 2 3 3 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 12 12 1 1 11 11 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 35 35 6 6 36 36 11 11 43 43 12 12 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 11 12 11 12 11 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 15 35 15 35 16 36 16 36 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 43 17 43 17 44 17 44 16 45 16 45 15 45 15 45 -172.5384 64.4479 -51.2361 62.5261 -60.4876 -176.1716 -56.6287 -179.6425 64.6735 171.6314 -61.5575 53.5722 -63.3118 63.4993 178.629 55.1462 -178.0427 -62.9131 -89.9755 89.9986 146.4215 -33.6044 28.8445 -151.1814 176.526 54.3275 -62.6804 -60.0285 177.773 60.7651 54.8232 -67.3753 175.6168 -176.6175 61.5093 -55.4498 55.5263 -66.3469 176.694 -58.2187 179.9081 62.949 175.9384 -62.3697 54.864 -61.8526 59.8393 177.0729 54.4061 176.098 -66.6684 176.6963 -61.0874 55.0987 -59.9338 62.2825 178.4686 55.5044 177.7207 -66.0932 179.9896 -0.2217 0.0164 179.805 -179.9843 -1.9971 -0.0111 177.9762 -178.3545 60.3971 -57.3532 60.1245 -61.1239 -178.8742 -57.3436 -178.592 63.6577 -177.0217 61.6286 -56.0593 60.9101 -60.4396 -178.1275 -55.534 -176.8837 65.4284 60.3653 -179.8888 -60.1547 -178.0544 -58.3085 61.4256 -61.1809 58.565 178.2991 -179.8315 -60.0996 60.441 -58.2911 61.4408 -178.0186 58.7879 178.5199 -60.9396 -0.0161 179.9745 -179.8095 0.1811 0.0054 179.5649 -178.111 1.4484 0.0109 -179.9017 -179.9796 0.1078 -0.0055 179.9071 -179.5653 0.3473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 10881 LenP2D= 34084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.01D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00210 0.00242 0.00276 0.00301 0.00327 0.00368 0.00379 0.00390 0.00484 0.00496 0.01647 0.02156 0.02158 0.02159 0.02177 0.02204 0.02244 0.02257 0.02323 0.03245 0.03365 0.03450 0.03466 0.03476 0.03495 0.03538 0.03543 0.04053 0.04708 0.04755 0.04789 0.04794 0.04804 0.04814 0.04851 0.04868 0.04935 0.05534 0.05541 0.05603 0.05611 0.05650 0.08383 0.08390 0.08438 0.08439 0.08447 0.08471 0.08567 0.08607 0.12216 0.12235 0.12271 0.12280 0.12281 0.12287 0.12344 0.12399 0.15364 0.15938 0.15984 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16029 0.16051 0.16859 0.18255 0.20929 0.21550 0.21849 0.21905 0.21908 0.21943 0.21995 0.22018 0.22132 0.22661 0.23297 0.25006 0.27916 0.28796 0.28943 0.29012 0.29279 0.29498 0.29506 0.29672 0.30286 0.30748 0.32544 0.33691 0.33834 0.33915 0.33960 0.33987 0.33996 0.34027 0.34041 0.34067 0.34090 0.34105 0.34116 0.34121 0.34163 0.34217 0.34236 0.34279 0.34282 0.34288 0.34292 0.34298 0.34337 0.34991 0.35254 0.35261 0.35302 0.35654 0.35771 0.42386 0.43289 0.46394 0.46450 0.48511 0.49347 RFO step: Lambda=-5.22014222D-08. 1 2 3 0.00223253 0.00000254 0.00000000 0.00000122 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.94314 2.94356 2.89398 2.10045 2.91881 2.09751 2.09773 2.91891 2.09753 2.09763 2.92015 2.09912 2.09428 2.92016 2.09443 2.09916 2.67912 2.68512 2.92132 2.09886 2.09839 2.92120 2.09843 2.09884 2.91788 2.09640 2.09598 2.91791 2.09596 2.09642 2.67289 2.07357 2.66814 2.07331 2.09105 2.08952 2.09125 2.08953 2.09109 2.09119 2.67069 2.07163 2.67433 2.07182 2.07095 1.93156 1.95287 1.87178 1.95133 1.87286 1.87903 1.99197 1.90879 1.89111 1.90769 1.90466 1.85459 1.99067 1.90823 1.89340 1.90758 1.90462 1.85442 1.97295 1.90611 1.91142 1.90591 1.90828 1.85546 1.97315 1.91179 1.90535 1.90751 1.90640 1.85595 2.11401 2.10921 2.05997 1.97537 1.91148 1.90756 1.90625 1.90530 1.85393 1.97588 1.90685 1.91186 1.90505 1.90616 1.85407 1.97309 1.90480 1.90364 1.91187 1.91272 1.85390 1.97291 1.90392 1.90485 1.91225 1.91208 1.85403 2.11543 2.08028 2.08747 2.11324 2.08781 2.08214 1.93665 1.94708 1.93721 1.88124 1.87765 1.88120 1.94711 1.93662 1.93713 1.88101 1.88144 1.87773 2.09644 2.09196 2.09478 2.09855 2.09160 2.09304 2.08274 2.10058 2.09987 -3.01244 1.12786 -0.88666 1.08193 -1.06095 -3.07547 -0.97483 -3.11772 1.15095 2.98166 -1.16012 0.85513 -1.11184 1.02955 3.04481 0.94473 3.08612 -1.18180 -2.04831 1.09273 2.05700 -1.08514 0.00412 -3.13802 3.10808 0.98259 -1.04274 -1.03162 3.12607 1.10075 0.98977 -1.13572 3.12214 3.13409 1.00232 -1.02338 0.99234 -1.13943 3.11805 -1.02876 3.12265 1.09696 3.13932 -1.01242 1.01193 -1.01827 1.11319 3.13753 1.00519 3.13665 -1.12220 3.12129 -1.03500 0.98932 -1.02773 1.09917 3.12350 0.99617 3.12307 -1.13580 3.14127 -0.00001 0.00021 -3.14107 -3.14105 0.00055 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0.00116 0.00103 0.00102 0.00092 0.00128 0.00127 0.00117 0.00040 0.00009 0.00058 0.00027 0.00026 -0.00005 0.00012 0.00003 0.00000 0.00000 -0.00009 -0.00012 0.00002 -0.00007 -0.00010 -0.00102 -0.00091 -0.00085 -0.00114 -0.00103 -0.00097 -0.00108 -0.00096 -0.00090 -0.00083 -0.00072 -0.00081 -0.00064 -0.00054 -0.00062 -0.00068 -0.00058 -0.00066 0.00004 0.00002 -0.00003 -0.00019 -0.00021 -0.00026 -0.00019 -0.00021 -0.00026 -0.00039 -0.00056 -0.00010 -0.00026 0.00046 0.00084 0.00016 0.00054 -0.00023 -0.00030 -0.00025 -0.00034 -0.00041 -0.00036 -0.00027 -0.00034 -0.00030 -0.00120 -0.00121 -0.00115 -0.00117 -0.00118 -0.00112 -0.00111 -0.00112 -0.00106 0.00005 0.00008 0.00010 0.00011 0.00013 0.00015 0.00010 0.00013 0.00014 0.00000 0.00005 0.00000 -0.00006 0.00000 -0.00005 -0.00005 0.00001 -0.00005 -0.00010 -0.00001 0.00007 0.00016 -0.00003 0.00005 -0.00042 -0.00034 0.00022 0.00035 0.00014 0.00026 -0.00016 -0.00029 -0.00024 -0.00037 2.94334 2.94340 2.89393 2.10041 2.91878 2.09752 2.09769 2.91892 2.09757 2.09756 2.92015 2.09910 2.09427 2.92012 2.09443 2.09911 2.67921 2.68509 2.92125 2.09886 2.09839 2.92118 2.09840 2.09884 2.91782 2.09638 2.09597 2.91784 2.09597 2.09640 2.67281 2.07355 2.66814 2.07331 2.09103 2.08949 2.09124 2.08949 2.09106 2.09118 2.67074 2.07161 2.67430 2.07181 2.07093 1.93137 1.95258 1.87181 1.95171 1.87296 1.87901 1.99211 1.90859 1.89112 1.90774 1.90465 1.85459 1.99066 1.90837 1.89327 1.90749 1.90478 1.85433 1.97280 1.90631 1.91139 1.90594 1.90829 1.85541 1.97318 1.91159 1.90550 1.90752 1.90644 1.85593 2.11399 2.10926 2.05993 1.97550 1.91150 1.90748 1.90625 1.90526 1.85389 1.97593 1.90682 1.91190 1.90502 1.90617 1.85402 1.97305 1.90483 1.90362 1.91193 1.91273 1.85385 1.97290 1.90386 1.90487 1.91229 1.91212 1.85400 2.11543 2.08016 2.08759 2.11327 2.08771 2.08221 1.93664 1.94711 1.93721 1.88125 1.87763 1.88120 1.94713 1.93658 1.93715 1.88107 1.88141 1.87770 2.09646 2.09194 2.09478 2.09855 2.09155 2.09309 2.08273 2.10058 2.09988 -3.01344 1.12685 -0.88756 1.08080 -1.06210 -3.07651 -0.97580 -3.11870 1.15007 2.98293 -1.15887 0.85629 -1.11082 1.03057 3.04573 0.94601 3.08739 -1.18063 -2.04791 1.09283 2.05758 -1.08487 0.00438 -3.13807 3.10821 0.98262 -1.04274 -1.03162 3.12599 1.10063 0.98979 -1.13579 3.12204 3.13307 1.00141 -1.02423 0.99120 -1.14046 3.11709 -1.02983 3.12169 1.09605 3.13849 -1.01314 1.01112 -1.01891 1.11265 3.13691 1.00451 3.13607 -1.12286 3.12133 -1.03498 0.98929 -1.02792 1.09896 3.12323 0.99597 3.12285 -1.13606 3.14087 -0.00057 0.00011 -3.14133 -3.14060 0.00139 0.00017 -3.14103 3.13955 1.00721 -1.01114 1.00506 -1.12727 3.13756 -1.01502 3.13583 1.11747 3.13099 0.99899 -1.01969 1.00311 -1.12889 3.13561 -1.01696 3.13422 1.11555 1.03842 3.13643 -1.04843 -3.11641 -1.01840 1.07993 -1.08897 1.00904 3.10737 3.13840 -1.04704 1.03982 -1.01751 1.08024 -3.11609 1.00996 3.10770 -1.08862 -0.00032 3.14135 3.14112 -0.00039 -0.00024 -3.14158 3.14096 -0.00038 0.00024 -3.14155 -3.14143 -0.00003 0.00003 -3.14136 3.14137 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.008353 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137164e-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 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 2 3 6 18 4 19 20 5 21 22 7 23 24 8 25 26 11 12 9 27 28 10 29 30 13 31 32 14 33 34 15 35 16 36 37 38 39 40 41 42 17 43 17 44 45 1.5574 1.5577 1.5314 1.1115 1.5446 1.11 1.1101 1.5446 1.11 1.11 1.5453 1.1108 1.1082 1.5453 1.1083 1.1108 1.4177 1.4209 1.5459 1.1107 1.1104 1.5458 1.1104 1.1107 1.5441 1.1094 1.1091 1.5441 1.1091 1.1094 1.4144 1.0973 1.4119 1.0972 1.1065 1.1057 1.1066 1.1057 1.1066 1.1066 1.4133 1.0963 1.4152 1.0964 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 6 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 7 7 23 3 3 3 8 8 25 1 1 11 4 4 4 9 9 27 5 5 5 10 10 29 7 7 7 13 13 31 8 8 8 14 14 33 6 6 15 6 6 16 9 9 9 37 37 38 10 10 10 40 40 41 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 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119.3324 120.3541 120.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 3 3 6 6 6 18 18 18 2 2 2 6 6 6 18 18 18 2 2 3 3 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 12 12 1 1 11 11 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 35 35 6 6 36 36 11 11 43 43 12 12 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 11 12 11 12 11 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 15 35 15 35 16 36 16 36 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 43 17 43 17 44 17 44 16 45 16 45 15 45 15 -172.6001 64.6216 -50.8016 61.9903 -60.788 -176.2112 -55.8539 -178.6322 65.9446 170.8368 -66.4702 48.9955 -63.704 58.989 174.4548 54.1289 176.8219 -67.7123 -117.3594 62.609 117.8575 -62.174 0.2363 -179.7952 178.08 56.2982 -59.7444 -59.1073 179.1109 63.0683 56.7099 -65.0719 178.8855 179.5704 57.4286 -58.6353 56.8571 -65.2848 178.6513 -58.9434 178.9148 62.8509 179.8695 -58.0072 57.9791 -58.3424 63.7809 179.7672 57.5934 179.7167 -64.297 178.8366 -59.301 56.6841 -58.8844 62.978 178.9631 57.0761 178.9385 -65.0764 179.9813 -0.0005 0.012 -179.9699 -179.9691 0.0315 0.0004 -179.9991 179.8962 57.7262 -57.9195 57.6054 -64.5645 179.7897 -58.1407 179.6893 64.0435 179.4614 57.3068 -58.3582 57.541 -64.6136 179.7215 -58.2038 179.6416 63.9767 59.4938 179.6992 -60.0761 -178.5633 -58.3579 61.8668 -62.399 57.8064 178.0311 179.8172 -59.9938 59.5774 -58.2957 61.8932 -178.5356 57.8691 178.0581 -62.3707 -0.0128 179.9866 179.969 -0.0316 -0.0119 -180.0019 179.9876 -0.0025 0.0011 -180.0174 -179.9984 -0.0168 0.0111 -179.9705 180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:13,14,9,10,7,8,17,4,5,15,16,2,3,11,12,1,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,10.3,11.3,14.3,15.3,17.3/rA:45CCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s7;s8;s6;s6;s9;s10;s11;s12;s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547975 0.000000 1.549246 2.530027 0.000000 2.608643 1.535305 3.937821 0.000000 2.571715 3.913259 1.534754 5.159889 0.000000 1.520560 2.546250 2.544170 3.138862 3.094828 0.000000 3.968561 2.564043 5.083954 1.530232 6.446350 4.563970 0.000000 3.944185 5.082114 2.560999 6.461002 1.531930 4.523120 7.617593 0.000000 5.132603 3.909593 6.415740 2.524003 7.678442 5.481089 1.529227 8.948639 0.000000 5.127047 6.418648 3.929693 7.699028 2.557990 5.503505 8.948708 1.529186 10.207342 0.000000 2.500091 3.346694 3.752022 3.338063 4.075034 1.380627 4.799162 5.575133 5.362239 6.349985 0.000000 2.500114 3.346939 2.879848 4.133108 3.317065 1.380551 5.378987 4.471307 6.357762 5.442677 2.416111 0.000000 6.449330 5.082547 7.604650 3.877907 8.956180 6.870597 2.520845 10.134825 1.520420 11.460769 6.841825 7.639982 0.000000 6.427672 7.588961 5.077799 8.954254 3.899263 6.890845 10.105504 2.519319 11.436950 1.521155 7.819123 6.715843 12.614963 0.000000 3.781816 4.569426 4.872882 4.457294 5.025648 2.390832 5.798356 6.442945 6.170454 7.065888 1.394793 2.789887 7.608232 8.528272 0.000000 3.781983 4.569732 4.238278 5.080123 4.433557 2.390843 6.286718 5.515915 7.052760 6.263435 2.789699 1.395083 8.333270 7.529924 2.415904 0.000000 4.281092 5.071429 5.068245 5.215197 5.175159 2.760533 6.470257 6.417423 6.968925 7.027196 2.415782 2.416124 8.318574 8.397188 1.394706 1.394821 0.000000 1.099368 2.154882 2.144002 2.811028 2.737487 2.138358 4.217091 4.154455 5.230449 5.151592 2.600878 3.343994 6.603563 6.505598 3.972538 4.494427 4.743175 0.000000 2.175973 1.098189 2.795491 2.154288 4.258511 2.793710 2.797886 5.280836 4.182193 6.693120 3.775117 3.146304 5.191082 7.777630 4.795598 4.318183 5.019382 3.065237 0.000000 2.164629 1.097913 2.674129 2.143832 4.082358 3.478319 2.744976 5.051725 4.185470 6.430267 4.294796 4.255743 5.183902 7.478417 5.583497 5.553680 6.113345 2.497157 1.757622 0.000000 2.217638 2.820877 1.095127 4.302694 2.180089 2.864263 5.288686 2.792451 6.679811 4.243289 4.219390 2.709013 7.768547 5.220291 5.171959 4.035712 5.098102 3.083495 2.642777 3.032758 0.000000 2.154592 2.678520 1.099132 4.096721 2.134289 3.470934 5.047498 2.755290 6.445741 4.160915 4.581033 3.932395 7.527142 5.129725 5.806029 5.309482 6.108318 2.459319 3.057561 2.354558 1.738083 0.000000 2.813555 2.161248 4.194668 1.096780 5.220331 3.443436 2.156555 6.571937 2.772333 7.689754 3.368215 4.655738 4.185397 8.988787 4.570498 5.587544 5.552074 2.570108 3.059732 2.514133 4.794756 4.266222 0.000000 2.878148 2.162030 4.312220 1.095575 5.418794 2.834386 2.140590 6.798342 2.694015 7.971487 2.784938 3.732728 4.108386 9.291407 3.668231 4.430899 4.403737 3.192286 2.482562 3.051513 4.583125 4.714153 1.764035 0.000000 2.844814 4.296013 2.180266 5.420489 1.095004 2.785170 6.792860 2.143334 7.931585 2.782469 3.667957 2.759112 9.268751 4.198695 4.367852 3.638491 4.355528 3.110429 4.539732 4.707005 2.572145 3.058606 5.530590 5.460164 0.000000 2.766919 4.144987 2.155950 5.203407 1.097368 3.407649 6.537888 2.152921 7.672135 2.758449 4.093610 3.973859 8.995227 4.156937 5.130176 5.035353 5.533262 2.476365 4.732520 4.230403 3.073095 2.466695 5.031240 5.527447 1.757682 0.000000 4.255268 2.829226 5.177166 2.160917 6.553362 5.147944 1.096430 7.608213 2.163766 8.956463 5.487088 6.009429 2.767840 10.028490 6.613376 7.052861 7.317907 4.384969 3.186449 2.562928 5.444042 4.905019 2.483918 3.050685 7.061712 6.578917 0.000000 4.247311 2.768165 5.198380 2.158631 6.646268 4.728598 1.096802 7.725816 2.159134 9.127082 5.145840 5.279843 2.740072 10.219635 6.030856 6.145630 6.481802 4.740863 2.552607 3.018389 5.172266 5.218612 3.061356 2.508869 6.947655 6.910284 1.764946 0.000000 4.261072 5.265293 2.808433 6.715254 2.156984 4.688284 7.795001 1.097076 9.172174 2.157991 5.869713 4.326147 10.299879 2.764805 6.625221 5.306503 6.383309 4.717703 5.234220 5.301886 2.595246 3.122541 6.994156 6.984025 2.478487 3.057269 7.843925 7.748867 0.000000 4.191115 5.111842 2.757797 6.517298 2.153750 5.076549 7.542290 1.097293 8.922663 2.153870 6.147612 5.177937 10.023104 2.717038 7.159128 6.346250 7.245268 4.316230 5.366083 4.844612 3.052036 2.496959 6.588376 7.018288 3.047598 2.510777 7.376415 7.679339 1.761223 0.000000 5.268757 4.222794 6.610722 2.768808 7.753793 5.681498 2.162647 9.066740 1.096153 10.237911 5.393752 6.728908 2.147632 11.503766 6.258306 7.439846 7.231400 5.135156 4.737017 4.420063 7.039555 6.592515 2.565060 3.032678 8.038124 7.591409 2.504193 3.066629 9.414915 9.014851 0.000000 5.238138 4.166062 6.607687 2.746275 7.808492 5.274284 2.164118 9.144860 1.096247 10.363704 5.009395 6.059275 2.144436 11.649592 5.600950 6.556687 6.349520 5.415620 4.324849 4.689231 6.815066 6.813694 3.102902 2.456150 7.910967 7.854514 3.070873 2.516949 9.316943 9.246848 1.764954 0.000000 5.308675 6.696294 4.258496 7.915585 2.819573 5.375790 9.239548 2.161776 10.438733 1.096034 6.138069 5.157807 11.745202 2.150552 6.653365 5.761703 6.482960 5.399306 6.910654 6.878866 4.487602 4.733234 7.943965 8.040005 2.598124 3.118695 9.371484 9.385396 2.491779 3.062030 10.495192 10.481400 0.000000 5.208125 6.540690 4.197022 7.704153 2.777306 5.666099 8.989926 2.162474 10.176356 1.096073 6.341852 5.849627 11.464633 2.146287 7.121845 6.687528 7.278257 4.998355 6.982960 6.504540 4.751018 4.327476 7.538828 8.021332 3.098097 2.524810 8.951051 9.296427 3.065707 2.520755 10.089468 10.371907 1.765108 0.000000 2.716402 3.422722 4.104509 3.115061 4.436572 2.158012 4.572082 5.968378 4.985898 6.709308 1.085793 3.403872 6.503617 8.194789 2.147652 3.875449 3.395810 2.406546 4.102531 4.233669 4.762710 4.741720 2.805342 2.716940 4.216787 4.203470 5.174572 5.136632 6.418214 6.413455 4.810233 4.731063 6.608015 6.536568 0.000000 2.752121 3.443272 2.605731 4.515114 3.166603 2.176917 5.609926 4.031276 6.756646 5.140532 3.414407 1.082866 7.927505 6.254707 3.871553 2.122359 3.378164 3.735378 3.019681 4.189317 2.049547 3.601705 5.144907 4.289347 2.761947 4.045342 6.133357 5.369962 3.667562 4.692994 7.216091 6.557758 4.933531 5.709330 4.323978 0.000000 6.651582 5.220233 7.713288 4.191453 9.130243 7.000258 2.783579 10.248658 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7.041364 7.859781 7.829480 5.193611 5.508450 9.451091 9.494743 4.465883 4.810236 10.388138 10.421545 2.615695 3.172933 11.946262 11.976467 2.546509 3.108325 7.889746 6.949789 13.025212 13.945435 13.002202 1.787213 0.000000 6.739303 7.792805 5.309432 9.184533 4.285839 7.373218 10.282514 2.842868 11.664994 2.198384 7.964916 7.751958 12.806758 1.106611 8.829208 8.635300 9.143963 6.826098 7.986145 7.554545 5.472683 5.194529 9.209734 9.584099 4.816824 4.478191 10.095826 10.432377 3.159070 2.619269 11.683973 11.976653 3.108590 2.550069 7.966211 7.585716 12.966350 13.771612 12.699779 1.787536 1.785781 0.000000 4.746722 5.721871 5.724834 5.546238 5.568242 3.455693 6.924746 6.925063 7.256354 7.281960 2.178633 3.914810 8.746191 8.749544 1.096257 3.437204 2.179323 4.693016 6.070438 6.673388 6.050496 6.684806 5.483509 4.766697 4.753712 5.571257 7.722745 7.230816 7.170704 7.748309 7.199728 6.677193 6.669326 7.295411 2.502302 5.011919 9.016490 9.145728 9.412026 9.166062 8.961723 9.440506 0.000000 4.743588 5.188642 5.183001 5.588032 5.613046 3.455602 6.537208 6.511964 7.327223 7.348506 3.912618 2.176232 8.476063 8.449351 3.436321 1.096359 2.180066 5.585154 4.675231 6.199063 4.648387 6.182794 6.304730 4.832353 4.881707 6.369511 7.367847 6.151707 6.074140 7.320255 7.880122 6.761316 6.811086 7.946485 5.009897 2.494335 8.214701 9.143201 9.165564 9.149220 8.142195 9.117064 4.345927 0.000000 5.485443 6.234732 6.233335 6.251286 6.278433 3.954019 7.417193 7.402700 7.866671 7.894672 3.445354 3.445288 9.191123 9.176913 2.182585 2.183884 1.095900 5.919760 6.126560 7.302350 6.100320 7.299923 6.619707 5.322320 5.346805 6.704854 8.332842 7.343056 7.263014 8.319850 8.153589 7.145953 7.173657 8.248145 4.348100 4.344455 9.158707 9.653621 9.970145 9.669555 9.081993 9.957602 2.515570 2.515224 0.000000 0.5511718 0.1815034 0.1465353 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 10825 LenP2D= 33779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.68D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 216 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -663.198406668047 -663.360023243667 -0.161616575620 -663.655682349294 -0.295659105627 -663.652181599492 0.003500749802 -663.658961219753 -0.006779620261 -663.659151535222 -0.000190315468 -663.659158480644 -0.000006945422 -663.659145397354 0.000013083290 -663.659145478303 -0.000000080950 -663.659145598220 -0.000000119917 -663.659145633455 -0.000000035235 -663.659145642823 -0.000000009369 -663.659145643029 -0.000000000205 -663.659145643005 0.000000000024 -663.659145643 14 6.609069801504e+02 -3.880191150082e+03 1.384877440341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17429152e-02 1.14484069e-01 -3.51715905e-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 42 43 44 45 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 1 1 1 1 1 1 1 -0.003734477 0.005345021 0.010402974 0.004286218 -0.001011419 -0.002392752 -0.000759571 0.004955322 -0.012658891 -0.005010952 -0.000336479 0.004510392 -0.002120270 0.000587872 0.004447190 -0.001746195 0.047379826 -0.005063827 -0.003847018 -0.005637549 -0.005458359 0.004533245 -0.001929674 -0.003775802 -0.000099099 0.004282016 0.003889541 0.002511696 0.002094458 0.003304365 0.006658586 -0.015016711 -0.012280088 -0.003612656 -0.018608418 0.018450747 0.006495060 -0.000505873 -0.001738463 -0.005983092 -0.000972942 -0.001845583 0.006172677 -0.008068341 -0.009876329 -0.003478495 -0.005815566 0.009902160 -0.000149908 -0.014671487 0.001360778 0.000834464 0.001519060 -0.007020742 -0.000946775 -0.002007013 0.007392987 -0.002559521 0.007940953 -0.000257624 0.001194581 -0.004136362 0.007376074 0.001614013 0.007715470 -0.000457858 -0.000026870 0.000642856 -0.008660313 0.000326395 -0.007964469 -0.000810225 0.001198857 -0.008266252 0.000070839 0.001166365 0.001024683 -0.008003709 0.000225177 0.008512390 -0.000347982 0.000505740 -0.000281314 0.008118312 -0.001393689 -0.000971873 0.008211406 0.000168164 0.008653110 0.000569469 -0.001310959 -0.000212530 -0.008056694 -0.001224339 -0.007920483 0.000094061 -0.000188144 -0.008108725 -0.000649720 0.002042339 0.000098200 -0.008004413 0.001393685 0.005174575 -0.004652598 -0.003154886 0.008220866 0.001868023 0.000901565 -0.000264449 0.007291986 0.008085415 -0.000747935 -0.001451273 0.000446751 0.007446711 -0.000287212 -0.007928714 -0.000247899 -0.002054592 -0.001667530 -0.000475760 0.007307059 0.000336648 0.007333305 0.000003307 0.002763658 -0.004445458 -0.004736929 -0.002823731 -0.003403507 0.005478227 -0.000094406 -0.006898202 0.000492080 0.047379826 0.006895620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -663.672477569856 -663.672702173942 -0.000224604086 -663.672712689058 -0.000010515116 -663.672712797434 -0.000000108375 -663.672712900452 -0.000000103018 -663.672712930523 -0.000000030071 -663.672712944214 -0.000000013692 -663.672712944388 -0.000000000174 -663.672712944389 -0.000000000001 -663.672712944422 -0.000000000033 -663.672712944 10 6.598362568414e+02 -3.846321320672e+03 1.368581109033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.906037 -9.901637 -9.901341 -9.900313 -9.899142 -9.897686 -9.897536 -9.885386 -9.885325 -9.883162 -9.883130 -9.880996 -9.880991 -9.879779 -9.879680 -9.875455 -9.875452 -0.773849 -0.733652 -0.714405 -0.702041 -0.667964 -0.667111 -0.663597 -0.629183 -0.594687 -0.561446 -0.543216 -0.533825 -0.519932 -0.506907 -0.503138 -0.494976 -0.453794 -0.422615 -0.413493 -0.403705 -0.395748 -0.385014 -0.383690 -0.373107 -0.368570 -0.365966 -0.362713 -0.350556 -0.349135 -0.334350 -0.328329 -0.320056 -0.316139 -0.309395 -0.300240 -0.299844 -0.291384 -0.284790 -0.279465 -0.277603 -0.275411 -0.272310 -0.268510 -0.266841 -0.266166 -0.252006 -0.220401 -0.210407 -0.033689 -0.030008 0.083716 0.092950 0.094085 0.094617 0.098355 0.098798 0.102315 0.108439 0.118006 0.129298 0.131892 0.140640 0.140690 0.143278 0.151632 0.154798 0.155181 0.157444 0.161464 0.167513 0.170125 0.179886 0.180947 0.183976 0.184951 0.190456 0.191571 0.194499 0.195960 0.198509 0.211190 0.214214 0.216389 0.223584 0.225675 0.227450 0.237758 0.241868 0.249467 0.250465 0.258432 0.264804 0.264984 0.277363 0.279205 0.283287 0.288019 0.295659 0.296498 0.312167 0.313322 0.313914 0.323460 0.327873 0.332282 0.336156 0.342759 0.343023 0.359681 0.361457 0.368678 0.379756 0.380607 0.389460 0.395775 0.403883 0.407455 0.408396 0.420746 0.425600 0.426623 0.436404 0.450278 0.474449 0.477841 0.490619 0.493501 0.499014 0.504885 0.516098 0.519519 0.527389 0.532527 0.546666 0.560999 0.575602 0.582336 0.583797 0.619074 0.637723 0.638128 0.649074 0.675817 0.708564 0.719448 0.769689 0.809543 0.820799 0.858852 0.865084 0.892905 0.908903 0.918247 0.930786 0.934538 0.962697 0.967370 0.987616 0.996576 1.003174 1.007003 1.026782 1.039157 1.043654 1.044475 1.063401 1.077452 1.085906 1.086880 1.094829 1.096160 1.123445 1.144182 1.145357 1.147344 1.168791 1.182496 1.189240 1.196285 1.201713 1.212230 1.222582 1.226136 1.243394 1.301449 1.319475 1.341124 1.361461 1.403963 1.480716 1.511507 1.622156 22.338228 22.497136 22.541026 22.553578 22.563760 22.595744 22.605739 22.635870 22.649387 22.658165 22.675429 22.677466 22.687235 22.698244 22.705665 22.724555 22.787806 15.955316 15.955745 15.955871 15.956317 15.957611 15.954440 15.954993 15.957468 15.957480 15.958897 15.958901 15.958253 15.958335 15.957688 15.957697 15.957711 15.957740 1.452668 1.360670 1.321891 1.369642 1.597091 1.363478 1.542103 1.440836 1.419132 1.471865 1.373837 1.437466 1.422175 1.201850 1.193872 1.302727 0.989589 1.014459 0.826472 1.049235 1.308378 1.003887 1.118767 0.925839 1.126116 1.115984 1.173494 1.056398 1.083547 1.199380 1.173576 1.069221 1.189496 1.025508 1.207443 1.209940 1.215853 1.331137 1.089555 1.272567 1.181985 1.201586 1.028764 1.031405 1.298733 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.17432 0.81399 0.71891 0.63887 0.86405 0.85246 0.90558 0.03224 0.01409 0.17044 1.17432 0.81414 0.72207 0.65186 0.85736 0.89693 0.89389 0.05997 0.19584 0.17507 1.17432 0.81414 0.72202 0.65239 0.85687 0.89811 0.89327 0.05967 0.19740 0.17357 1.17429 0.81419 0.72252 0.62580 0.85690 0.90798 0.89154 0.04394 0.17759 0.15828 1.17429 0.81419 0.72249 0.62546 0.85735 0.91028 0.88865 0.04568 0.18240 0.15413 1.17443 0.81394 0.75617 0.41608 0.74829 0.90938 0.91358 0.21363 -0.14453 -0.30094 1.17432 0.81423 0.72445 0.61418 0.85983 0.89556 0.89398 0.03566 0.16767 0.16913 1.17432 0.81423 0.72452 0.61379 0.86009 0.89856 0.89073 0.03715 0.17163 0.16355 1.17431 0.81428 0.72435 0.60810 0.85316 0.89968 0.89626 0.05125 0.17001 0.16861 1.17431 0.81428 0.72434 0.60816 0.85332 0.90309 0.89269 0.04944 0.17540 0.16538 1.17440 0.81404 0.75285 0.54750 0.76323 0.91918 0.92840 0.25383 0.09683 0.19614 1.17437 0.81402 0.75015 0.54874 0.76538 0.92365 0.92747 0.25140 0.08403 0.16354 1.17427 0.81436 0.72496 0.68440 0.88721 0.90431 0.90685 0.17517 0.21108 0.21563 1.17427 0.81436 0.72496 0.68437 0.88452 0.90644 0.90741 0.17032 0.21515 0.21637 1.17442 0.81414 0.75509 0.52254 0.75216 0.92194 0.92805 0.25133 0.04349 0.06475 1.17442 0.81412 0.75407 0.53355 0.75230 0.91870 0.93239 0.25078 0.00854 0.10874 1.17442 0.81417 0.75390 0.53779 0.75937 0.93541 0.90901 0.25080 0.13750 -0.02383 0.51629 0.28893 0.51444 0.28868 0.51392 0.29170 0.51442 0.28870 0.51396 0.29116 0.51339 0.30437 0.51306 0.27041 0.51309 0.26979 0.51336 0.30434 0.51360 0.30156 0.51357 0.29791 0.51351 0.29779 0.51362 0.30165 0.51429 0.29144 0.51404 0.28745 0.51405 0.28751 0.51429 0.29139 0.51676 0.25227 0.51718 0.25554 0.51099 0.27910 0.51141 0.27366 0.51100 0.28004 0.51141 0.27368 0.51098 0.27897 0.51101 0.28006 0.51644 0.26100 0.51657 0.26233 0.51614 0.25807 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 42 43 44 45 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 H H H H H H H -0.184940 -0.441431 -0.441767 -0.373027 -0.374918 0.499968 -0.349000 -0.348555 -0.360013 -0.360410 -0.446401 -0.402754 -0.698244 -0.698151 -0.227911 -0.247611 -0.248538 0.194779 0.196878 0.194378 0.196878 0.194878 0.182238 0.216531 0.217117 0.182301 0.184834 0.188520 0.188691 0.184732 0.194270 0.198512 0.198441 0.194320 0.230975 0.227280 0.209911 0.214925 0.208963 0.214910 0.210050 0.208936 0.222563 0.221102 0.225789 0.00000 1.15342595e-03 1.03619942e-01 -2.80027918e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0029 0.2634 -0.0712 0.2728 -113.2719 -103.9951 -102.9754 -0.0309 -0.3212 -1.0714 -6.5244 2.7524 3.7721 -0.0309 -0.3212 -1.0714 0.6577 -62.6016 -0.4243 0.0327 -12.2457 -4.6037 0.0570 -22.5414 -3.4801 0.3919 -7973.5798 -2169.2470 -473.1836 -11.4903 -115.3375 -14.0173 -10.6691 -113.9305 -7.4419 -1749.0229 -1388.9130 -450.8661 -19.4427 -40.9109 -4.2076 0 -663.6727129 4.488E-9 1.706E-5 -4.8507579,2.046317,2.8044409,-0.0230082,-0.2387879,-0.7965924 C01 [X(C17H28)] 0.0011534 0.1036199 -0.0280028 @ -0.000109103 -0.000017603 -0.000029946 0.000054486 0.000019725 0.000031740 0.000041930 0.000014003 -0.000009460 -0.000017958 0.000014457 -0.000006874 -0.000008433 0.000015269 -0.000013591 0.000029946 0.000017148 0.000017641 0.000013036 -0.000009674 -0.000010488 0.000000759 -0.000015836 -0.000003863 0.000006637 0.000017508 0.000015796 -0.000018969 0.000016223 0.000002495 0.000010396 -0.000051760 -0.000048165 0.000024962 -0.000002662 -0.000002631 -0.000004402 -0.000010015 0.000001730 -0.000000571 -0.000015056 -0.000003074 -0.000003969 0.000030214 -0.000017123 0.000005511 -0.000016737 -0.000013661 -0.000017358 -0.000011378 0.000010962 0.000005123 0.000002778 0.000022694 -0.000013327 -0.000001937 0.000001318 0.000006986 -0.000015298 0.000006107 -0.000015149 0.000012805 0.000012136 0.000013250 -0.000022597 0.000005593 0.000010640 -0.000006203 0.000010344 -0.000001790 0.000003974 -0.000003102 0.000014062 0.000003361 -0.000000408 -0.000010156 -0.000004790 0.000017108 0.000002392 -0.000002199 0.000008580 -0.000005710 -0.000004221 0.000000934 -0.000000809 0.000006512 -0.000011712 0.000001098 -0.000004451 0.000001620 -0.000000302 -0.000006810 0.000012064 -0.000001894 0.000005489 0.000001962 0.000010026 0.000002833 -0.000009001 -0.000002010 0.000003776 0.000009117 -0.000008453 0.000013198 0.000014035 -0.000022379 -0.000002745 -0.000013386 -0.000001363 -0.000000848 -0.000001681 -0.000010007 0.000006263 0.000013219 0.000000744 -0.000007912 0.000012225 0.000013730 0.000010969 0.000002879 0.000006235 0.000003660 -0.000012777 -0.000003903 -0.000006101 0.000002869 -0.000002070 0.000007585 -0.000002808 -0.000005833 0.000000867 -0.000009294 0.000013966 0.000008222 -0.000012121 204.18189999999993 AuxInfo=1/0/N:13,14,9,10,7,8,17,4,5,15,16,2,3,11,12,1,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,10.3,11.3,14.3,15.3,17.3/rA:45CCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s7;s8;s6;s6;s9;s10;s11;s12;s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000020660 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,17,4,5,15,16,2,3,11,12,1,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,10.3,11.3,14.3,15.3,17.3/rA:45CCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s7;s8;s6;s6;s9;s10;s11;s12;s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1369.inp" -scrdir="/scratch/" chk=000020660-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 000020660 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 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 1 1 1 1 1 1 1 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 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 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 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| 0.000099 0.000019 0.109255 0.025815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.072540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.2312523422 226 520 226 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 45 45 45 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 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:13,14,9,10,7,8,17,4,5,15,16,2,3,11,12,1,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,10.3,11.3,14.3,15.3,17.3/rA:45CCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s7;s8;s6;s6;s9;s10;s11;s12;s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557443 0.000000 1.557663 2.562151 0.000000 2.603511 1.544568 3.960568 0.000000 2.602644 3.957591 1.544622 5.186657 0.000000 1.531427 2.559190 2.558043 3.121200 3.135350 0.000000 3.980551 2.577204 5.133121 1.545279 6.499859 4.553048 0.000000 3.980476 5.134085 2.577419 6.506021 1.545280 4.545916 7.693298 0.000000 5.183648 3.960788 6.492129 2.580368 7.757456 5.531073 1.545894 9.047189 0.000000 5.183331 6.490051 3.961073 7.759522 2.580754 5.541421 9.040938 1.545834 10.321685 0.000000 2.568989 3.642392 3.645035 3.761702 3.778663 1.417727 5.257444 5.257921 5.933127 5.949737 0.000000 2.568237 3.166090 3.160723 3.798118 3.817153 1.420904 4.973555 4.954787 5.983099 5.996290 2.433532 0.000000 6.523689 5.154624 7.708432 3.960259 9.062472 6.943520 2.577422 10.261646 1.544076 11.603914 7.438359 7.262437 0.000000 6.523471 7.708948 5.154618 9.069081 3.960389 6.937581 10.260710 2.577226 11.611022 1.544089 7.440677 7.244592 12.822746 0.000000 3.874325 4.829291 4.830872 4.809357 4.831960 2.467479 6.196521 6.192637 6.699267 6.722694 1.414430 2.818576 8.172688 8.170936 0.000000 3.871066 4.477047 4.472938 4.835532 4.860034 2.466538 5.954469 5.934620 6.741753 6.762496 2.816277 1.411920 8.010516 7.990757 2.441239 0.000000 4.389544 5.175049 5.173818 5.273884 5.299735 2.858118 6.509891 6.496909 7.076468 7.101620 2.450306 2.451282 8.443366 8.431265 1.413269 1.415192 0.000000 1.111512 2.165062 2.166082 2.788636 2.775191 2.147913 4.220386 4.224436 5.251856 5.242672 2.606027 3.455355 6.651137 6.653989 4.018919 4.614439 4.845224 0.000000 2.191823 1.109956 2.835427 2.179702 4.312492 2.809947 2.814530 5.323964 4.253467 6.753654 4.084527 2.881377 5.281109 7.870326 5.078320 4.166354 5.117506 3.087246 0.000000 2.178673 1.110072 2.707221 2.177539 4.122655 3.501058 2.793001 5.113198 4.239431 6.512992 4.546460 4.155550 5.258369 7.628912 5.818396 5.514601 6.229770 2.515359 1.776022 0.000000 2.191605 2.850766 1.109967 4.317475 2.179675 2.793549 5.342747 2.797020 6.762241 4.248500 4.068546 2.857560 7.889404 5.264731 5.057389 4.140227 5.092445 3.087272 2.674180 3.101967 0.000000 2.180544 2.695730 1.110017 4.128294 2.177513 3.500307 5.097460 2.810765 6.514451 4.244424 4.556287 4.142281 7.614620 5.274191 5.825189 5.503725 6.227708 2.530950 3.057221 2.367669 1.775875 0.000000 2.819977 2.179156 4.214823 1.110804 5.242385 3.450616 2.179636 6.622729 2.810874 7.758882 3.770177 4.432884 4.248977 9.122325 4.909653 5.434410 5.642732 2.546468 3.095118 2.538365 4.813405 4.306830 0.000000 2.850533 2.181197 4.313811 1.108248 5.414850 2.776941 2.179499 6.805366 2.806130 7.984261 3.234705 3.290675 4.247521 9.345039 4.040171 4.083028 4.413547 3.135807 2.530510 3.094125 4.561478 4.730699 1.775823 0.000000 2.831652 4.307020 2.181576 5.394354 1.108326 2.775496 6.795884 2.178983 7.963862 2.816112 3.215488 3.322540 9.333697 4.250491 4.036669 4.120825 4.434973 3.084541 4.574595 4.722855 2.545835 3.094357 5.496070 5.395299 0.000000 2.836218 4.210827 2.178661 5.255876 1.110827 3.505240 6.611403 2.180016 7.765502 2.801921 3.844216 4.486436 9.109978 4.246600 4.993859 5.502955 5.724397 2.551216 4.808156 4.275746 3.094679 2.522570 5.074915 5.554425 1.776231 0.000000 4.258507 2.809734 5.203597 2.183671 6.594817 5.138793 1.110669 7.673242 2.180325 9.049192 5.913650 5.656112 2.802249 10.193241 6.989683 6.770049 7.374050 4.402708 3.146684 2.566721 5.480781 4.928640 2.536172 3.097176 7.059998 6.643548 0.000000 4.274265 2.805883 5.278287 2.180579 6.727519 4.709315 1.110421 7.825511 2.179433 9.237685 5.585530 4.809142 2.805497 10.387082 6.407498 5.738837 6.479966 4.764587 2.586107 3.111777 5.254310 5.297008 3.095925 2.536904 6.977013 7.012228 1.776430 0.000000 4.268814 5.290838 2.815943 6.731712 2.180065 4.670436 7.841496 1.110440 9.246583 2.179208 5.541871 4.753009 10.405045 2.800320 6.346862 5.666951 6.406890 4.762731 5.247066 5.347213 2.578033 3.156145 7.020896 6.961474 2.526750 3.095788 7.875831 7.816487 0.000000 4.264457 5.198073 2.800012 6.610339 2.183946 5.136089 7.666857 1.110661 9.063834 2.180199 5.934547 5.623342 10.189316 2.806618 7.002656 6.737947 7.363212 4.433908 5.433554 4.937970 3.102253 2.575520 6.689044 7.077484 3.096977 2.545735 7.487054 7.829948 1.776533 0.000000 5.291919 4.246033 6.647905 2.804620 7.791925 5.717371 2.178278 9.129445 1.109365 10.318777 5.931215 6.398594 2.181930 11.650851 6.763222 7.175951 7.347015 5.123863 4.784868 4.435465 7.086598 6.628282 2.577621 3.122904 8.028936 7.641553 2.535881 3.093336 9.456952 9.120560 0.000000 5.307200 4.244464 6.707862 2.805005 7.906759 5.339137 2.177253 9.259142 1.109144 10.486459 5.610323 5.667722 2.182391 11.822161 6.166820 6.217576 6.455777 5.441071 4.436566 4.770983 6.913825 6.906759 3.133544 2.574064 7.959238 7.966684 3.093254 2.530279 9.408651 9.404563 1.774348 0.000000 5.297649 6.707402 4.248646 7.896321 2.800966 5.342030 9.254448 2.177405 10.474549 1.109136 5.600154 5.695632 11.815272 2.182051 6.168121 6.253963 6.479061 5.403822 6.926196 6.907098 4.451725 4.778738 7.925773 7.967588 2.580231 3.111031 9.391949 9.422051 2.534151 3.093292 10.493343 10.523031 0.000000 5.301025 6.640454 4.243012 7.800213 2.810136 5.760626 9.113350 2.178272 10.320760 1.109378 5.997521 6.445071 11.632361 2.182107 6.849074 7.243819 7.432569 5.124762 7.073269 6.600804 4.777402 4.420950 7.641419 8.076485 3.147132 2.573557 9.074421 9.438752 3.093216 2.531785 10.199087 10.526770 1.774437 0.000000 2.767097 3.867726 3.873376 3.857043 3.868786 2.175190 5.378481 5.388396 5.960833 5.975585 1.097284 3.429461 7.497800 7.510077 2.176702 3.913550 3.441337 2.337253 4.555842 4.606450 4.545507 4.625254 3.544898 3.515195 3.474039 3.614393 5.923063 5.903967 5.874365 5.966892 5.756959 5.743586 5.715259 5.819994 0.000000 2.772094 3.035909 3.027025 3.925246 3.940018 2.182621 4.877998 4.853048 6.053025 6.060925 3.431714 1.097150 7.187300 7.162725 3.915669 2.171023 3.439992 3.832182 2.417164 3.899565 2.394598 3.875784 4.723140 3.610370 3.652262 4.758976 5.461541 4.528132 4.478296 5.407439 6.593349 5.846010 5.883034 6.621701 4.341449 0.000000 6.743921 5.310933 7.844690 4.282726 9.265063 7.082220 2.841989 10.400173 2.197967 11.796235 7.705055 7.186782 1.106536 12.963215 8.362638 7.884332 8.449895 7.043442 5.203083 5.472195 7.869743 7.788248 4.813382 4.473227 9.503756 9.441146 3.159656 2.617015 10.426091 10.351462 3.108276 2.550223 11.985062 11.926165 7.912871 6.992481 0.000000 7.380077 6.094488 8.645674 4.779287 9.945111 7.695875 3.540904 11.201455 2.204901 12.500947 8.039296 8.038851 1.105729 13.763727 8.675615 8.673524 8.980090 7.431516 6.268008 6.250677 8.864346 8.592312 4.938495 4.933363 10.166173 9.939646 3.820687 3.820187 11.375970 11.160185 2.532143 2.529313 12.674904 12.488666 8.051409 8.053818 1.787339 0.000000 6.735285 5.316582 7.797643 4.285260 9.170507 7.375772 2.847070 10.288724 2.198458 11.650569 7.944285 7.782615 1.106642 12.810816 8.814805 8.666866 9.154005 6.802538 5.509996 5.185756 8.027881 7.545941 4.470817 4.813647 9.565874 9.170047 2.619037 3.173160 10.474930 10.097550 2.546663 3.108812 11.962487 11.639794 7.923259 7.636049 1.785737 1.787399 0.000000 7.379840 8.644422 6.094634 9.949009 4.779645 7.700724 11.196444 3.540766 12.503617 2.204934 8.051672 8.041588 13.758160 1.105734 8.691914 8.681297 8.994087 7.426612 8.851748 8.596130 6.258951 6.259319 9.940397 10.184136 4.941933 4.931142 11.150593 11.362718 3.818376 3.821753 12.494700 12.686106 2.532009 2.529295 8.066272 8.050586 13.932560 14.672588 13.761720 0.000000 6.739469 7.854082 5.317647 9.270024 4.281930 7.050964 10.412442 2.845645 11.805564 2.197976 7.668949 7.139629 12.978102 1.106558 8.308819 7.819974 8.382971 7.041364 7.859782 7.829480 5.193611 5.508450 9.451090 9.494743 4.465883 4.810236 10.388138 10.421546 2.615696 3.172934 11.946262 11.976468 2.546508 3.108325 7.889746 6.949789 13.025212 13.945436 13.002202 1.787214 0.000000 6.739303 7.792805 5.309432 9.184533 4.285839 7.373217 10.282514 2.842868 11.664994 2.198384 7.964916 7.751958 12.806758 1.106611 8.829208 8.635300 9.143963 6.826098 7.986145 7.554545 5.472683 5.194529 9.209733 9.584099 4.816824 4.478190 10.095826 10.432377 3.159070 2.619270 11.683973 11.976653 3.108590 2.550069 7.966211 7.585716 12.966351 13.771612 12.699779 1.787536 1.785781 0.000000 4.746722 5.721871 5.724834 5.546239 5.568242 3.455692 6.924746 6.925063 7.256354 7.281960 2.178632 3.914811 8.746191 8.749544 1.096258 3.437204 2.179323 4.693015 6.070438 6.673388 6.050496 6.684806 5.483509 4.766696 4.753711 5.571257 7.722745 7.230817 7.170703 7.748309 7.199729 6.677194 6.669326 7.295411 2.502301 5.011919 9.016490 9.145728 9.412026 9.166063 8.961723 9.440506 0.000000 4.743589 5.188642 5.183001 5.588033 5.613046 3.455603 6.537208 6.511964 7.327224 7.348506 3.912619 2.176232 8.476063 8.449351 3.436321 1.096359 2.180066 5.585154 4.675232 6.199063 4.648387 6.182795 6.304731 4.832353 4.881707 6.369511 7.367848 6.151708 6.074139 7.320255 7.880123 6.761317 6.811086 7.946485 5.009897 2.494335 8.214702 9.143202 9.165564 9.149221 8.142195 9.117064 4.345927 0.000000 5.485443 6.234731 6.233336 6.251286 6.278433 3.954019 7.417193 7.402700 7.866672 7.894672 3.445354 3.445288 9.191123 9.176913 2.182585 2.183885 1.095900 5.919760 6.126561 7.302350 6.100320 7.299924 6.619707 5.322319 5.346805 6.704855 8.332843 7.343056 7.263014 8.319851 8.153589 7.145954 7.173658 8.248145 4.348099 4.344455 9.158707 9.653621 9.970145 9.669556 9.081993 9.957603 2.515569 2.515224 0.000000 C17H28 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 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:13,14,9,10,7,8,17,4,5,15,16,2,3,11,12,1,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,10.3,11.3,14.3,15.3,17.3/rA:45CCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s7;s8;s6;s6;s9;s10;s11;s12;s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5511718 0.1815034 0.1465353 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= 12561 NPrTT= 61866 LenC2= 10825 LenP2D= 33779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.68D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 215 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -663.247104913740 -663.394494203703 -0.147389289963 -663.670519243392 -0.276025039689 -663.668087859060 0.002431384332 -663.672494721611 -0.004406862551 -663.672690776297 -0.000196054686 -663.672698174407 -0.000007398110 -663.672691174813 0.000006999594 -663.672691063430 0.000000111382 -663.672691376238 -0.000000312808 -663.672691419409 -0.000000043171 -663.672691426231 -0.000000006822 -663.672691426426 -0.000000000195 -663.672691426438 -0.000000000012 -663.672691426422 0.000000000016 -663.672691426 15 6.598363402188e+02 -3.846321450130e+03 1.368581166142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861199. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.61D+02 8.66D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 4.26D+01 1.54D+00. 135 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.42D-01 4.25D-02. 133 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.87D-05 5.88D-04. 53 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.85D-09 8.02D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.78D-13 5.63D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.69D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 595 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.987 -0.007 193.282 0.149 -1.660 160.877 220.183 -0.120 337.011 0.348 0.485 320.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3263.800S 2017-04-25T15:41:43.000+02:00 -9.90603 -9.90164 -9.90134 -9.90031 -9.89914 -9.89768 -9.89753 -9.88539 -9.88533 -9.88316 -9.88313 -9.88100 -9.88099 -9.87978 -9.87968 -9.87545 -9.87545 -0.77385 -0.73365 -0.71441 -0.70204 -0.66796 -0.66711 -0.66360 -0.62918 -0.59469 -0.56145 -0.54322 -0.53382 -0.51993 -0.50691 -0.50314 -0.49498 -0.45379 -0.42262 -0.41349 -0.40370 -0.39575 -0.38501 -0.38369 -0.37311 -0.36857 -0.36597 -0.36271 -0.35056 -0.34913 -0.33435 -0.32833 -0.32006 -0.31614 -0.30939 -0.30024 -0.29984 -0.29138 -0.28479 -0.27947 -0.27760 -0.27541 -0.27231 -0.26851 -0.26684 -0.26617 -0.25201 -0.22040 -0.21041 -0.03369 -0.03001 0.08372 0.09295 0.09409 0.09462 0.09835 0.09880 0.10232 0.10844 0.11801 0.12930 0.13189 0.14064 0.14069 0.14328 0.15163 0.15480 0.15518 0.15744 0.16146 0.16751 0.17013 0.17989 0.18095 0.18398 0.18495 0.19046 0.19157 0.19450 0.19596 0.19851 0.21119 0.21421 0.21639 0.22358 0.22568 0.22745 0.23776 0.24187 0.24947 0.25046 0.25843 0.26481 0.26498 0.27736 0.27921 0.28329 0.28802 0.29566 0.29650 0.31217 0.31332 0.31391 0.32346 0.32787 0.33228 0.33616 0.34276 0.34302 0.35968 0.36146 0.36868 0.37976 0.38061 0.38946 0.39578 0.40389 0.40746 0.40840 0.42075 0.42560 0.42663 0.43641 0.45028 0.47445 0.47784 0.49062 0.49350 0.49902 0.50489 0.51610 0.51952 0.52739 0.53253 0.54667 0.56100 0.57560 0.58234 0.58379 0.61907 0.63772 0.63813 0.64907 0.67582 0.70857 0.71945 0.76969 0.80954 0.82080 0.85885 0.86509 0.89290 0.90890 0.91825 0.93079 0.93454 0.96270 0.96737 0.98762 0.99658 1.00317 1.00700 1.02678 1.03916 1.04365 1.04448 1.06340 1.07745 1.08591 1.08688 1.09483 1.09616 1.12344 1.14418 1.14536 1.14734 1.16879 1.18250 1.18924 1.19629 1.20171 1.21223 1.22258 1.22614 1.24339 1.30145 1.31948 1.34113 1.36146 1.40397 1.48072 1.51151 1.62216 22.33823 22.49714 22.54103 22.55358 22.56376 22.59574 22.60574 22.63587 22.64939 22.65817 22.67543 22.67747 22.68724 22.69824 22.70567 22.72456 22.78781 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 42 43 44 45 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 H H H H H H H -0.185008 -0.441416 -0.441727 -0.372989 -0.374911 0.500045 -0.348994 -0.348525 -0.359992 -0.360404 -0.446440 -0.402746 -0.698247 -0.698130 -0.227914 -0.247618 -0.248544 0.194792 0.196874 0.194367 0.196867 0.194874 0.182230 0.216520 0.217103 0.182294 0.184825 0.188515 0.188678 0.184720 0.194264 0.198503 0.198435 0.194315 0.230989 0.227268 0.209911 0.214926 0.208963 0.214905 0.210041 0.208928 0.222561 0.221101 0.225791 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 C C C C C C C C C C C C C C C C C 0.009784 -0.050175 -0.049986 0.025761 0.024485 0.500045 0.024346 0.024873 0.032775 0.032345 -0.215452 -0.175478 -0.064447 -0.064255 -0.005353 -0.026517 -0.022753 0.00000 -6.67196574e-04 -1.03652786e-01 -2.80758412e-02 1.83987373e+02 -6.78608752e-03 1.93282000e+02 1.48916532e-01 -1.65992601e+00 1.60877289e+02 -15.6940 -9.3657 -6.7003 -0.0004 0.0008 0.0010 18.3407 29.1210 31.2520 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8199 28.9250 31.1600 34.3027 37.4280 47.0354 79.4880 99.8669 108.9739 120.0093 122.3588 164.3230 177.1362 200.8811 216.0876 222.5359 225.9944 232.1977 320.1789 337.6665 380.8758 403.2629 439.9807 472.4717 506.1063 554.5590 574.0886 616.9697 704.1825 718.4899 720.5369 729.2091 739.7231 767.8610 774.8933 827.6895 849.0447 855.3039 886.0571 890.5626 914.2120 943.7929 964.0974 971.1570 978.1395 988.7298 992.1388 995.9240 1020.6622 1029.6467 1032.9183 1052.6135 1068.1503 1069.0064 1075.1619 1079.2106 1095.1916 1113.1767 1114.7005 1134.8226 1170.4953 1186.8198 1195.5288 1196.1639 1201.9287 1221.1043 1244.5887 1251.3641 1254.5579 1276.3406 1283.6474 1284.9577 1285.7939 1288.5498 1301.5507 1311.9640 1319.0738 1340.0413 1345.9131 1351.0124 1352.3792 1357.0561 1382.9866 1388.0885 1388.1376 1439.7856 1453.7474 1460.9233 1462.0060 1462.5959 1468.6357 1470.5799 1475.9113 1476.1807 1478.7312 1479.2962 1481.7588 1487.0594 1487.3241 1590.6550 1611.7103 2948.4832 2949.0193 2950.2859 2952.2167 2954.4116 2958.7012 2963.0843 2967.5224 2968.2751 2970.4876 2970.5852 2988.5601 2988.9631 2999.1587 3004.2174 3017.5081 3020.4085 3036.7171 3039.5082 3067.0147 3067.1974 3069.1581 3069.2695 3112.6776 3114.0500 3129.8862 3140.2109 3159.7314 2.7218 2.1375 3.4394 3.1237 2.2651 2.1224 2.8627 2.5959 3.2272 1.7694 1.7874 2.5360 3.3155 4.1126 2.8829 1.1274 1.1155 3.1717 2.9092 3.2681 3.6231 2.8057 2.9960 3.1131 3.5073 2.7389 2.6642 6.3865 1.6650 1.3114 1.1021 1.5245 1.1373 1.4309 1.8394 1.2551 1.2501 1.2997 1.9169 1.8526 1.4483 1.2654 1.3082 1.4025 3.8363 4.9706 1.3232 4.2228 2.7818 2.0902 2.1719 1.8736 1.9780 1.9686 2.2361 2.1484 1.9476 1.7632 2.1973 2.5110 1.0586 1.1105 1.6923 1.8207 1.6875 1.2840 1.3132 1.3804 1.2694 1.1990 1.0918 1.0787 1.1739 1.1217 1.3114 1.3535 1.3386 1.5183 1.4360 1.5371 1.6410 1.6181 5.3600 1.2170 1.2180 2.1301 1.0772 1.0778 1.0725 1.0770 1.0755 1.0831 1.0425 1.0428 1.0768 1.1451 1.9989 1.0856 1.0882 5.9623 6.1655 1.0663 1.0600 1.0709 1.0594 1.0615 1.0608 1.0616 1.0586 1.0594 1.0373 1.0373 1.0958 1.0958 1.0997 1.0990 1.1033 1.1032 1.1042 1.1036 1.1007 1.1007 1.0992 1.0992 1.0850 1.0875 1.0908 1.0958 1.1014 0.0004 0.0011 0.0020 0.0022 0.0019 0.0028 0.0107 0.0153 0.0226 0.0150 0.0158 0.0403 0.0613 0.0978 0.0793 0.0329 0.0336 0.1008 0.1757 0.2195 0.3097 0.2688 0.3417 0.4094 0.5293 0.4963 0.5173 1.4323 0.4864 0.3989 0.3371 0.4776 0.3667 0.4971 0.6508 0.5066 0.5310 0.5602 0.8867 0.8657 0.7132 0.6641 0.7164 0.7794 2.1626 2.8630 0.7674 2.4678 1.7074 1.3056 1.3653 1.2231 1.3297 1.3255 1.5230 1.4743 1.3763 1.2873 1.6086 1.9052 0.8545 0.9216 1.4251 1.5348 1.4363 1.1280 1.1985 1.2736 1.1771 1.1508 1.0599 1.0493 1.1435 1.0973 1.3089 1.3726 1.3722 1.6063 1.5327 1.6530 1.7683 1.7557 6.0402 1.3816 1.3828 2.6016 1.3413 1.3554 1.3507 1.3574 1.3668 1.3800 1.3379 1.3388 1.3872 1.4764 2.5858 1.4145 1.4184 8.8882 9.4361 5.4619 5.4316 5.4918 5.4401 5.4588 5.4711 5.4915 5.4925 5.4995 5.3926 5.3931 5.7665 5.7681 5.8280 5.8439 5.9189 5.9297 5.9996 6.0072 6.1003 6.1011 6.1006 6.1010 6.1939 6.2134 6.2961 6.3666 6.4786 0.0023 0.0052 0.0151 0.0028 0.0080 0.0122 0.0310 0.0271 0.0772 0.0011 0.0079 0.7162 0.0470 0.0292 0.1503 0.0065 0.0008 0.3675 0.0108 0.1491 0.0794 0.0241 0.1794 4.9313 1.1029 0.1901 16.8184 0.0517 52.9265 20.0087 6.2959 3.2706 5.3604 0.5640 32.2858 0.5120 0.0104 6.9277 2.6921 6.8954 3.7962 0.9065 0.6017 0.0380 0.1014 0.1212 0.1710 0.3090 4.6402 0.3291 2.2364 0.0032 7.3390 2.4821 1.1964 0.3158 14.7547 5.1752 9.7438 0.5750 0.0383 0.0979 0.1590 0.2666 0.4852 7.8233 0.5189 0.6513 0.4328 0.2771 0.8992 0.5578 0.6074 0.0646 0.3312 2.9843 0.1772 1.0771 0.5401 2.3017 0.5259 4.2861 0.5855 12.1409 11.2641 8.5781 0.4104 2.0581 0.1397 0.4047 1.2253 0.7007 11.8877 12.0462 2.8386 1.3537 15.6676 5.1658 33.6006 1.3478 7.9979 5.6002 0.3159 15.2974 0.1072 2.1346 1.0517 22.9694 2.9593 253.1143 55.6156 14.3339 1.4963 7.7684 0.0053 11.9112 0.0440 0.2406 2.3170 205.8218 49.4356 137.4791 50.9216 56.0660 11.1703 3.2113 11.6049 46.7405 25.7981 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 1 1 1 1 1 1 1 0.01 -0.05 -0.08 0.01 -0.07 -0.10 0.00 -0.05 -0.08 -0.01 0.02 -0.01 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