Gaussian 09 GINC-KIMIK2079 CBGUSER 000272789 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,12,15,16,11,10,9,7,8,6,13,14,5,3,4,1,2/E:(1,2)(4,5)(12,13)(15,16)(17,18)/CRV:6.3,7.3,12.3,13.3,15.1,16.1/rA:38OOO1O1CCCCCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6s8;s6;s8s10;s7;s1s3s5;s2s4s5;s1;s2;s15;s16;s6;s7;s8;s9;s9;s10;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3349.inp" -scrdir="/scratch/" chk=000272789.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 7 13 14 9 10 19 8 12 20 9 11 21 22 23 11 24 25 26 27 28 17 29 30 18 31 32 33 34 35 36 37 38 1.3747 1.4642 1.3743 1.4644 1.2072 1.2064 1.5839 1.5864 1.5206 1.5228 1.5609 1.5311 1.0945 1.5701 1.5186 1.1181 1.5619 1.5322 1.0923 1.0982 1.0964 1.346 1.0707 1.071 1.1006 1.097 1.0971 1.514 1.1046 1.1057 1.5141 1.1045 1.1054 1.0967 1.0972 1.1007 1.0963 1.0973 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 6 7 7 13 5 5 5 9 9 10 5 5 5 8 8 12 7 7 7 9 9 11 6 6 6 8 8 22 6 6 11 8 8 10 7 7 7 26 26 27 1 1 3 2 2 4 1 1 1 17 17 29 2 2 2 18 18 31 15 15 15 33 33 34 16 16 16 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 13 14 13 14 14 9 10 19 10 19 19 8 12 20 12 20 20 9 11 21 11 21 21 8 22 23 22 23 23 11 24 24 10 25 25 26 27 28 27 28 28 3 5 5 4 5 5 17 29 30 29 30 30 18 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.1996 117.9928 102.5726 109.7575 110.5555 112.051 110.896 110.7389 100.4708 106.2619 113.5803 100.1232 117.4721 116.7963 102.4749 114.2782 108.4646 112.486 110.065 108.8716 101.7905 105.6287 114.5225 99.9085 116.7049 116.2292 93.3038 113.9719 113.408 114.7827 113.7556 107.3855 107.5701 122.1911 130.2375 107.5783 122.4348 129.9767 111.1358 110.9433 112.7685 107.0363 107.5959 107.0862 122.0852 109.5245 128.3873 122.5191 108.9669 128.5013 110.0469 108.4174 100.5677 112.6919 113.3475 111.0078 109.83 108.4667 100.628 112.748 113.3826 111.0171 111.3738 111.7231 111.102 107.7027 107.3691 107.3535 111.4772 111.5873 111.0851 107.8187 107.4452 107.2132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 6 6 7 7 14 14 6 6 7 7 13 13 5 5 5 10 10 10 19 19 19 5 5 9 9 19 19 5 5 5 12 12 12 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 11 11 11 21 21 21 7 7 9 9 21 21 6 6 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 5 17 29 30 4 5 18 31 32 9 10 19 9 10 19 9 10 19 8 12 20 8 12 20 8 12 20 1 3 1 3 1 3 2 4 2 4 2 4 8 22 23 8 22 23 8 22 23 11 24 11 24 11 24 9 11 21 9 11 21 9 11 21 26 27 28 26 27 28 26 27 28 6 22 23 6 22 23 6 22 23 10 25 10 25 10 25 8 25 8 25 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1.3436 -179.235 -77.7016 45.9632 162.482 0.2165 179.0183 -77.4307 46.1971 162.773 -38.0507 65.8418 -164.3878 81.2126 -174.895 -45.1246 -156.3394 -52.447 77.3234 1.822 123.7937 -114.5582 -115.8247 6.147 127.7951 119.8702 -118.1581 3.49 163.8095 -16.8159 -82.9221 96.4525 41.4704 -139.155 -60.8925 117.8164 -173.9721 4.7368 60.9797 -120.3114 58.2225 -60.8018 175.9123 -50.5779 -169.6021 67.1119 -178.0941 62.8817 -60.4043 -70.6541 108.963 33.4914 -146.8916 161.455 -18.928 35.1042 -68.8369 161.9615 -88.0802 167.9786 38.7771 150.3275 46.3863 -82.8153 57.7807 176.7465 -63.1332 174.0874 -66.9469 53.1734 -63.6433 55.3224 175.4427 -57.6519 60.7009 -175.0507 50.7595 169.1123 -66.6393 176.9236 -64.7236 59.5248 71.1246 -107.817 -34.1981 146.8602 -160.6844 20.3739 0.4595 179.2939 -179.1159 -0.2815 -173.4067 -52.9143 66.9467 65.4546 -174.0529 -54.192 -61.6821 58.8103 178.6713 -171.9604 -51.3416 68.2389 66.9536 -172.4277 -52.8471 -60.2743 60.3445 179.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10279 LenP2D= 33621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.21D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00426 0.00489 0.00564 0.00578 0.00628 0.00698 0.00850 0.01033 0.01538 0.01609 0.01968 0.02042 0.02075 0.02798 0.03223 0.03903 0.04030 0.04329 0.04468 0.04515 0.04834 0.05071 0.05111 0.05189 0.05312 0.05452 0.05489 0.05570 0.05586 0.05633 0.05663 0.05740 0.05764 0.05830 0.05856 0.05998 0.06710 0.07134 0.07804 0.09305 0.09566 0.11205 0.11611 0.11700 0.12196 0.13570 0.13778 0.13942 0.14722 0.15582 0.15728 0.15963 0.16000 0.16000 0.16003 0.16009 0.16017 0.16071 0.16119 0.16609 0.20612 0.21821 0.21881 0.22071 0.23229 0.24103 0.24859 0.24988 0.25025 0.25139 0.25377 0.26485 0.26623 0.28379 0.28910 0.30275 0.30591 0.30704 0.30965 0.31044 0.31791 0.33077 0.33132 0.33181 0.33211 0.33584 0.33605 0.33773 0.33895 0.33977 0.34008 0.34020 0.34051 0.34062 0.34108 0.34234 0.34369 0.34546 0.36440 0.37096 0.37158 0.38070 0.49396 0.49971 0.50145 0.86309 1.01455 RFO step: Lambda=-3.18762725D-08. 1 2 0.00111256 0.00000078 0.00000055 0.00000007 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 A70 A71 A72 A73 A74 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 2.63559 2.82882 2.63940 2.82538 2.36496 2.36086 3.02452 3.01574 2.90240 2.90607 2.94397 2.89949 2.07385 2.99923 2.91496 2.08673 2.94716 2.89578 2.08077 2.08180 2.08417 2.57999 2.06556 2.06593 2.08663 2.08880 2.08933 2.89329 2.08656 2.08194 2.89376 2.08671 2.08214 2.09005 2.08581 2.08376 2.09003 2.08625 2.08395 2.03932 2.03356 1.79268 1.92073 1.93827 1.96929 1.94666 1.89523 1.75143 1.84935 1.96755 1.75415 2.05898 2.04519 1.77772 2.02396 1.86800 1.96588 1.93086 1.89326 1.76577 1.86375 1.96998 1.75301 2.04891 2.03035 1.63519 1.97789 1.95182 2.00127 1.96604 1.91831 1.87076 2.17652 2.23125 1.87263 2.18146 2.22389 1.93856 1.91201 1.95995 1.88145 1.88799 1.88133 2.14823 1.93101 2.20387 2.15229 1.91205 2.21859 1.93712 1.89113 1.80446 1.94423 1.95616 1.92507 1.93492 1.89238 1.80686 1.94303 1.95655 1.92471 1.91244 1.93690 1.93509 1.88739 1.88803 1.90271 1.91474 1.93516 1.93230 1.88779 1.88846 1.90423 0.02082 -3.13306 -1.51395 0.62605 2.66885 0.02397 -3.14020 -1.48571 0.65222 2.69635 -0.63490 1.18342 -2.84103 1.46618 -2.99868 -0.73994 -2.71786 -0.89954 1.35920 -0.00672 2.13411 -2.03402 -2.07397 0.06685 2.18191 2.07038 -2.07198 0.04308 2.80227 -0.35209 -1.49004 1.63879 0.67732 -2.47704 -1.04164 2.07630 -3.02987 0.08807 1.07256 -2.09269 1.01622 -1.05887 3.04426 -0.87835 -2.95344 1.14969 -3.12365 1.08445 -1.09561 -1.23409 1.81086 0.58224 -2.65600 2.83646 -0.40177 0.64764 -1.17841 2.85236 -1.53239 2.92475 0.67233 2.62861 0.80256 -1.44985 1.08007 -3.12659 -1.03671 3.11837 -1.08829 1.00159 -1.02142 1.05511 -3.13820 -1.03321 1.02259 -3.04925 0.87994 2.93574 -1.13610 3.09856 -1.12882 1.08252 1.24894 -1.78986 -0.58627 2.65811 -2.81717 0.42722 0.00296 3.03850 -3.03802 -0.00247 -3.06038 -0.97726 1.14001 1.11386 -3.08620 -0.96893 -1.05255 1.03057 -3.13534 -3.06004 -0.97603 1.14010 1.11494 -3.08424 -0.96811 -1.05038 1.03362 -3.13343 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 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-0.00017 -0.00015 -0.00011 -0.00015 0.00010 0.00014 0.00010 0.00028 0.00021 0.00039 0.00033 0.00025 0.00018 0.00030 0.00024 0.00028 0.00024 0.00018 0.00022 0.00019 0.00013 0.00017 -0.00106 -0.00112 -0.00114 -0.00104 -0.00110 -0.00112 -0.00098 -0.00104 -0.00106 -0.00007 -0.00011 -0.00012 -0.00010 -0.00014 -0.00015 -0.00012 -0.00016 -0.00017 0.00037 -0.00013 0.00036 -0.00015 0.00039 -0.00012 -0.00047 0.00003 -0.00037 0.00013 -0.00005 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00039 0.00025 0.00031 0.00034 0.00020 0.00026 0.00045 0.00031 0.00037 0.00007 -0.00003 0.00006 -0.00005 0.00001 0.00002 -0.00011 0.00019 -0.00003 0.00000 -0.00001 0.00006 0.00000 -0.00015 -0.00001 0.00001 -0.00001 0.00009 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00008 0.00005 -0.00001 -0.00006 -0.00005 0.00015 -0.00006 0.00011 -0.00008 0.00005 -0.00015 -0.00005 0.00011 -0.00007 0.00003 0.00000 -0.00002 -0.00003 -0.00007 0.00003 0.00009 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00015 0.00014 0.00002 -0.00010 0.00012 0.00002 -0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00002 0.00006 0.00003 0.00000 -0.00001 0.00010 -0.00001 0.00000 0.00001 -0.00004 -0.00006 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00010 0.00000 0.00009 -0.00003 0.00005 0.00001 0.00012 -0.00011 -0.00108 -0.00109 -0.00107 0.00007 0.00012 0.00000 0.00007 0.00000 0.00048 0.00042 0.00026 0.00050 0.00045 0.00029 0.00052 0.00047 0.00030 -0.00053 -0.00047 -0.00048 -0.00063 -0.00056 -0.00057 -0.00051 -0.00044 -0.00046 -0.00070 -0.00094 -0.00066 -0.00090 -0.00078 -0.00102 0.00028 0.00033 0.00029 0.00034 0.00038 0.00043 -0.00022 -0.00020 -0.00023 -0.00017 -0.00015 -0.00019 0.00006 0.00008 0.00005 0.00041 0.00006 0.00052 0.00018 0.00042 0.00007 0.00042 0.00035 0.00041 0.00030 0.00023 0.00029 0.00031 0.00024 0.00030 -0.00075 -0.00081 -0.00081 -0.00071 -0.00078 -0.00077 -0.00071 -0.00077 -0.00077 -0.00012 -0.00015 -0.00013 -0.00017 -0.00021 -0.00018 -0.00013 -0.00017 -0.00015 0.00052 0.00008 0.00053 0.00010 0.00049 0.00005 -0.00065 -0.00022 -0.00027 0.00017 -0.00014 -0.00012 -0.00013 -0.00012 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 0.00023 0.00012 0.00019 0.00017 0.00006 0.00012 0.00027 0.00016 0.00022 2.63566 2.82878 2.63946 2.82533 2.36497 2.36087 3.02441 3.01592 2.90237 2.90607 2.94396 2.89955 2.07385 2.99908 2.91496 2.08675 2.94715 2.89587 2.08078 2.08178 2.08414 2.57997 2.06554 2.06592 2.08662 2.08879 2.08932 2.89331 2.08655 2.08195 2.89374 2.08671 2.08217 2.09004 2.08579 2.08376 2.09004 2.08624 2.08392 2.03937 2.03357 1.79268 1.92081 1.93831 1.96928 1.94660 1.89518 1.75157 1.84929 1.96766 1.75406 2.05903 2.04504 1.77767 2.02407 1.86793 1.96591 1.93086 1.89323 1.76574 1.86368 1.97001 1.75310 2.04890 2.03032 1.63520 1.97786 1.95184 2.00126 1.96602 1.91835 1.87074 2.17637 2.23139 1.87265 2.18136 2.22401 1.93858 1.91199 1.95995 1.88140 1.88802 1.88135 2.14820 1.93104 2.20387 2.15228 1.91206 2.21859 1.93702 1.89116 1.80452 1.94426 1.95617 1.92505 1.93502 1.89237 1.80686 1.94304 1.95650 1.92465 1.91243 1.93687 1.93508 1.88742 1.88804 1.90272 1.91464 1.93516 1.93239 1.88776 1.88851 1.90424 0.02094 -3.13317 -1.51503 0.62496 2.66779 0.02404 -3.14008 -1.48571 0.65230 2.69636 -0.63442 1.18384 -2.84077 1.46669 -2.99824 -0.73966 -2.71734 -0.89907 1.35950 -0.00725 2.13363 -2.03451 -2.07460 0.06629 2.18133 2.06987 -2.07242 0.04262 2.80157 -0.35303 -1.49069 1.63789 0.67654 -2.47806 -1.04136 2.07663 -3.02958 0.08840 1.07293 -2.09226 1.01601 -1.05906 3.04403 -0.87852 -2.95359 1.14950 -3.12358 1.08453 -1.09556 -1.23368 1.81092 0.58276 -2.65582 2.83688 -0.40170 0.64805 -1.17806 2.85277 -1.53209 2.92498 0.67263 2.62892 0.80280 -1.44955 1.07932 -3.12740 -1.03751 3.11766 -1.08906 1.00082 -1.02213 1.05433 -3.13897 -1.03332 1.02244 -3.04938 0.87977 2.93553 -1.13629 3.09843 -1.12899 1.08237 1.24945 -1.78978 -0.58574 2.65821 -2.81668 0.42727 0.00231 3.03829 -3.03829 -0.00231 -3.06051 -0.97737 1.13988 1.11374 -3.08630 -0.96905 -1.05267 1.03047 -3.13546 -3.05981 -0.97591 1.14028 1.11511 -3.08418 -0.96799 -1.05011 1.03378 -3.13321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.005942 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.882146e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 7 13 14 9 10 19 8 12 20 9 11 21 22 23 11 24 25 26 27 28 17 29 30 18 31 32 33 34 35 36 37 38 1.3947 1.4969 1.3967 1.4951 1.2515 1.2493 1.6005 1.5959 1.5359 1.5378 1.5579 1.5343 1.0974 1.5871 1.5425 1.1043 1.5596 1.5324 1.1011 1.1016 1.1029 1.3653 1.093 1.0932 1.1042 1.1053 1.1056 1.5311 1.1042 1.1017 1.5313 1.1042 1.1018 1.106 1.1038 1.1027 1.106 1.104 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 6 7 7 13 5 5 5 9 9 10 5 5 5 8 8 12 7 7 7 9 9 11 6 6 6 8 8 22 6 6 11 8 8 10 7 7 7 26 26 27 1 1 3 2 2 4 1 1 1 17 17 29 2 2 2 18 18 31 15 15 15 33 33 34 16 16 16 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 13 14 13 14 14 9 10 19 10 19 19 8 12 20 12 20 20 9 11 21 11 21 21 8 22 23 22 23 23 11 24 24 10 25 25 26 27 28 27 28 28 3 5 5 4 5 5 17 29 30 29 30 30 18 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.8442 116.5146 102.7128 110.0498 111.0544 112.8322 111.5353 108.5888 100.3494 105.9601 112.7321 100.5053 117.9708 117.1808 101.856 115.9643 107.0288 112.6367 110.6299 108.4755 101.1711 106.785 112.8713 100.44 117.3939 116.3302 93.6895 113.3249 111.8313 114.6643 112.6459 109.9112 107.1869 124.7053 127.8414 107.2937 124.9885 127.4192 111.0713 109.5502 112.2969 107.7993 108.1737 107.7924 123.0845 110.6389 126.2724 123.3172 109.5523 127.116 110.9888 108.354 103.3881 111.3964 112.08 110.2983 110.863 108.4253 103.5253 111.3275 112.1018 110.2778 109.5746 110.976 110.8728 108.1394 108.1763 109.0171 109.7067 110.8763 110.7129 108.1623 108.2008 109.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 6 6 7 7 14 14 6 6 7 7 13 13 5 5 5 10 10 10 19 19 19 5 5 9 9 19 19 5 5 5 12 12 12 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 11 11 11 21 21 21 7 7 9 9 21 21 6 6 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 5 17 29 30 4 5 18 31 32 9 10 19 9 10 19 9 10 19 8 12 20 8 12 20 8 12 20 1 3 1 3 1 3 2 4 2 4 2 4 8 22 23 8 22 23 8 22 23 11 24 11 24 11 24 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:17,18,12,15,16,11,10,9,7,8,6,13,14,5,3,4,1,2/E:(1,2)(4,5)(12,13)(15,16)(17,18)/CRV:6.3,7.3,12.3,13.3,15.1,16.1/rA:38OOO1O1CCCCCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6s8;s6;s8s10;s7;s1s3s5;s2s4s5;s1;s2;s15;s16;s6;s7;s8;s9;s9;s10;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087824 0.000000 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0.71838 0.64379 0.86935 0.85642 0.88548 0.01290 0.00635 -0.05628 1.17437 0.81401 0.72675 0.63581 0.85697 0.86270 0.88570 0.09273 0.03741 0.20198 1.17437 0.81397 0.72205 0.61130 0.82244 0.88906 0.88699 0.05050 0.06993 0.14233 1.17436 0.81407 0.72685 0.60705 0.87340 0.88192 0.85905 0.10159 0.12575 0.06053 1.17435 0.81407 0.72810 0.65421 0.89889 0.88730 0.85984 0.25577 0.15956 0.13537 1.17441 0.81401 0.75465 0.50983 0.83169 0.92743 0.84350 0.09338 0.14821 0.13631 1.17445 0.81403 0.75676 0.51039 0.86313 0.88059 0.84665 0.18237 0.04100 0.16808 1.17419 0.81422 0.72364 0.71066 0.93003 0.88060 0.92341 0.22929 0.15412 0.23069 1.17454 0.81368 0.80335 0.23692 0.84685 0.81543 0.81282 0.06452 0.13795 0.10545 1.17454 0.81372 0.80355 0.22460 0.76057 0.88000 0.83474 0.13371 0.07665 0.08811 1.17442 0.81417 0.75236 0.59710 0.74784 0.86414 0.97645 0.09642 0.07000 0.17147 1.17442 0.81419 0.75279 0.59182 0.89181 0.71740 0.97894 0.11799 0.03671 0.18011 1.17419 0.81438 0.72746 0.67256 0.93506 0.86664 0.93485 0.22311 0.11585 0.21860 1.17419 0.81438 0.72786 0.67056 0.89701 0.89764 0.94122 0.16568 0.16441 0.23115 0.51799 0.19177 0.50816 0.20672 0.52175 0.22974 0.51706 0.22642 0.51680 0.22813 0.52292 0.22543 0.52340 0.22525 0.51161 0.24426 0.51439 0.26013 0.51555 0.26068 0.51159 0.26091 0.51484 0.26550 0.51155 0.26183 0.51531 0.26672 0.51077 0.26645 0.51158 0.26181 0.50877 0.23469 0.51095 0.26766 0.51117 0.26519 0.50841 0.23159 1.1050 -0.2881 -0.0820 1.1449 -95.3461 -97.2478 -114.6924 -0.3971 0.5665 -7.9418 7.0826 5.1810 -12.2636 -0.3971 0.5665 -7.9418 -12.3482 -34.8150 -4.2568 3.7005 9.9916 -11.1349 -23.9397 0.1177 -1.1406 -4.1253 -2135.1239 -2530.3931 -664.1979 -90.2089 69.3656 -169.9045 23.6307 31.9503 18.2316 -749.5421 -483.1227 -581.1655 16.4580 4.6790 -58.1002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,12,15,16,11,10,9,7,8,6,13,14,5,3,4,1,2/E:(1,2)(4,5)(12,13)(15,16)(17,18)/CRV:6.3,7.3,12.3,13.3,15.1,16.1/rA:38OOO1O1CCCCCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6s8;s6;s8s10;s7;s1s3s5;s2s4s5;s1;s2;s15;s16;s6;s7;s8;s9;s9;s10;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059345 0.000000 2.327437 3.748044 0.000000 3.379416 2.329906 4.710249 0.000000 2.411264 2.398619 2.489885 2.498871 0.000000 3.781764 2.938742 2.900235 3.589220 1.600505 0.000000 3.249963 3.812181 3.430323 2.920591 1.595858 2.496508 0.000000 4.579590 4.585544 4.038241 3.998711 2.471130 2.274191 1.587125 0.000000 4.417080 4.398031 3.134343 4.616391 2.425798 1.557883 2.431114 1.559568 0.000000 4.869888 3.343397 4.400331 3.470079 2.503261 1.534343 2.915223 2.335808 2.377572 0.000000 5.265507 4.316034 4.908656 3.731596 2.897784 2.335842 2.504362 1.532379 2.376247 1.365271 0.000000 3.240865 4.889583 3.469077 4.008408 2.661138 3.681791 1.542532 2.604404 3.219590 4.382589 3.891119 0.000000 1.394693 2.871344 1.251485 3.506183 1.535886 2.570231 2.609195 3.588422 3.124408 3.868920 4.328058 2.868846 0.000000 2.683651 1.396709 3.620996 1.249313 1.537828 2.587470 2.591023 3.573530 3.786418 2.869191 3.448307 3.730559 2.495938 0.000000 1.496945 4.223670 2.768847 4.795500 3.809431 5.007981 4.593244 5.863517 5.515288 6.240889 6.673431 4.241358 2.464052 4.119484 0.000000 4.116270 1.495124 5.154367 2.766187 3.797084 4.328840 5.046909 5.859724 5.818515 4.407133 5.367090 6.132300 4.255044 2.459815 5.121477 0.000000 2.495366 5.518733 3.348938 5.687815 4.552256 5.767360 4.883057 6.135194 5.891479 7.022775 7.207387 4.041372 3.247492 5.137442 1.531062 6.499910 0.000000 5.425203 2.492198 6.194041 3.314375 4.526108 4.675144 5.617655 6.121395 6.176753 4.271212 5.257264 6.922849 5.333001 3.225284 6.552737 1.531312 7.882365 0.000000 3.952742 2.852594 2.770051 4.173007 2.263503 1.097435 3.478849 3.331638 2.288038 2.257638 3.321501 4.518864 2.730843 3.019143 4.985150 4.207959 5.902173 4.599633 0.000000 3.650137 3.887360 4.345277 2.338921 2.190498 3.191402 1.104252 2.230094 3.369734 3.175400 2.638838 2.162951 3.340658 2.512392 5.060991 4.872008 5.403495 5.332762 4.181017 0.000000 5.347252 5.652850 4.783748 4.848665 3.463431 3.332129 2.256064 1.101098 2.285801 3.316664 2.248863 2.757143 4.425622 4.567225 6.549836 6.905561 6.594949 7.149254 4.350231 2.761193 0.000000 4.106733 4.764915 2.508968 5.083703 2.673494 2.235996 2.686220 2.253837 1.101642 3.386441 3.391625 2.945795 2.811949 4.188610 4.978694 6.247391 5.170074 6.824822 2.709292 3.767297 2.738788 0.000000 5.464258 5.156030 3.967611 5.504855 3.438493 2.218394 3.445087 2.230063 1.102894 2.667188 2.670456 4.224381 4.129526 4.682303 6.511447 6.524926 6.888594 6.701893 2.691400 4.295645 2.694901 1.804870 0.000000 5.460542 3.315058 5.124816 3.676187 3.252094 2.336387 3.867076 3.406613 3.397866 1.093047 2.211269 5.372421 4.566986 3.167502 6.820719 4.079945 7.759247 3.607708 2.685259 3.953246 4.349842 4.384994 3.544847 0.000000 6.144936 5.070739 5.970857 4.149435 3.846321 3.405810 3.248753 2.337648 3.398499 2.207498 1.093242 4.564715 5.321383 4.154264 7.589038 5.931113 8.089238 5.617921 4.354175 3.074280 2.679034 4.396016 3.552366 2.700138 0.000000 2.711027 4.828248 3.597502 3.865097 2.947371 4.280731 2.196223 3.567882 4.112159 5.034739 4.689703 1.104196 2.843511 3.705187 3.582398 5.940811 3.305510 6.901097 5.007769 2.504644 3.817221 3.783707 5.172017 5.928530 5.340954 0.000000 4.291271 5.822853 4.521042 4.642049 3.598623 4.466613 2.177684 2.860375 3.786884 4.925965 4.147241 1.105344 3.969075 4.571110 5.244881 7.003120 4.870567 7.680922 5.396073 2.494831 2.595652 3.597752 4.654994 5.933088 4.608977 1.785278 0.000000 3.371843 5.232733 2.944834 4.796841 2.947890 3.694315 2.212678 2.862988 2.977309 4.667755 4.302156 1.105628 2.761098 4.271450 4.120803 6.593266 3.779998 7.440583 4.377783 3.103424 2.975851 2.350956 3.913152 5.700192 5.102299 1.789752 1.786356 0.000000 2.121542 4.302215 2.450006 5.349365 4.052754 4.956304 5.055231 6.124650 5.496222 6.309804 6.898086 4.826266 2.579925 4.472459 1.104158 5.254349 2.190158 6.657907 4.707332 5.661231 6.866602 4.908475 6.388585 6.842822 7.888016 4.359359 5.878812 4.515879 0.000000 2.053861 4.362845 3.756116 4.875775 4.431218 5.714037 5.253289 6.624673 6.391055 6.817301 7.295821 4.994432 3.277994 4.373606 1.101713 4.955001 2.196828 6.457933 5.673092 5.532734 7.347124 5.956645 7.403528 7.283469 8.149988 4.203522 5.954272 5.041816 1.810232 0.000000 4.024422 2.120939 5.514525 2.462576 4.050714 4.905817 5.087533 6.115094 6.287662 4.966773 5.717821 6.041237 4.471577 2.582201 5.007184 1.104240 6.305856 2.189577 4.958799 4.740168 7.090725 6.663686 7.098883 4.754535 6.200618 5.691168 6.852283 6.627555 5.349128 4.678887 0.000000 4.372639 2.054254 5.288346 3.763285 4.423217 4.872260 5.818664 6.629984 6.376801 5.157013 6.224955 6.795544 4.563906 3.282268 5.105767 1.101822 6.585304 2.197403 4.521458 5.774227 7.698903 6.698220 7.052091 4.814979 6.870465 6.553412 7.742764 7.131433 5.067235 4.856716 1.810163 0.000000 3.447524 6.375350 4.157049 6.682958 5.596566 6.753091 5.985457 7.208248 6.880508 8.054671 8.287935 5.109155 4.219855 6.126887 2.168426 7.266839 1.106007 8.706263 6.787981 6.504612 7.652094 6.100246 7.838754 8.762382 9.184798 4.366708 5.890516 4.778903 2.551059 2.537101 7.061856 7.225035 0.000000 2.732679 5.754401 4.030470 5.477701 4.694393 6.071843 4.747524 6.123183 6.159128 7.170836 7.197214 3.776897 3.650860 5.161159 2.184573 6.652022 1.103764 7.999064 6.376373 5.090299 6.493570 5.524354 7.207391 7.927726 7.976622 2.847802 4.454634 3.757613 3.107917 2.549353 6.297948 6.871480 1.789322 0.000000 2.804366 5.723128 2.888385 5.928771 4.377982 5.404004 4.579411 5.632893 5.275721 6.729438 6.840680 3.614659 3.074938 5.270978 2.182449 6.884303 1.102677 8.172415 5.565557 5.276119 6.003649 4.428589 6.209677 7.558368 7.755988 3.130327 4.416183 3.087054 2.516510 3.110317 6.815593 7.020565 1.788859 1.796490 0.000000 6.253300 3.445773 7.174774 4.128115 5.574263 5.779141 6.638285 7.192204 7.282396 5.345165 6.292998 7.906145 6.304380 4.201835 7.283889 2.170334 8.652137 1.105998 5.667121 6.275245 8.202750 7.920234 7.800298 4.624619 6.569439 7.806191 8.649502 8.460200 7.401927 7.050168 2.552694 2.538929 9.417791 8.741340 9.033900 0.000000 5.786381 2.727400 6.141653 3.990402 4.658638 4.440241 5.847236 6.112912 5.956354 4.023072 5.176772 7.209620 5.457472 3.624559 6.886995 2.183709 8.234365 1.103994 4.188708 5.725344 7.165583 6.646496 6.329244 3.216327 5.594993 7.317067 7.994981 7.603887 6.833320 6.913793 3.106847 2.549656 9.052882 8.468659 8.415379 1.789759 0.000000 5.541453 2.798878 6.362188 2.833976 4.347083 4.526867 5.167155 5.607302 5.912429 3.841738 4.621158 6.542188 5.405863 3.041728 6.818742 2.180726 8.021500 1.102777 4.698612 4.728432 6.564894 6.656480 6.435785 3.195519 4.818350 6.586119 7.177957 7.170972 7.048757 6.785863 2.513025 3.109433 8.927096 8.019967 8.260903 1.789211 1.797732 0.000000 0.5022802 0.4102098 0.2788944 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10244 LenP2D= 33379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.32D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.846918560693 -844.802272147785 0.044646412908 -845.109130957489 -0.306858809704 -845.170234639643 -0.061103682154 -845.265334620651 -0.095099981008 -845.269088108804 -0.003753488153 -845.269376200052 -0.000288091248 -845.269412319619 -0.000036119567 -845.269414788541 -0.000002468922 -845.269634402423 -0.000219613882 -845.269634642650 -0.000000240227 -845.269634641664 0.000000000986 -845.269634873177 -0.000000231513 -845.269634890510 -0.000000017332 -845.269634891463 -0.000000000953 -845.269634891495 -0.000000000033 -845.269634891488 0.000000000008 -845.269634891 17 8.420794937184e+02 -4.935698324495e+03 1.767719212694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34753921e-01 -1.13366877e-01 -3.22796704e-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 8 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 -0.001354422 -0.014277977 -0.015222801 0.002298358 0.009359905 0.018791075 -0.003218838 0.035681050 0.058200044 -0.009018372 -0.020890216 -0.063566919 -0.011971645 0.000667842 -0.000281340 -0.004814593 0.004419811 0.002977057 -0.002294856 -0.004485313 -0.007503379 -0.000866913 -0.005756951 0.008544206 0.003585197 0.002078153 -0.002891316 0.009020190 0.003546201 0.012044886 -0.004770344 0.015764273 -0.002950585 0.005471166 0.007899133 -0.007783323 -0.000332732 -0.033210181 -0.042467347 0.007219459 0.023282344 0.045262735 0.008100862 -0.005704118 -0.002724848 0.008814404 0.000074022 0.004929189 -0.001560322 0.010894124 0.001597292 -0.007346152 -0.006761592 -0.004582812 0.001721895 -0.000860806 0.001241491 0.002446693 0.004046159 0.007285904 -0.002566786 0.003518432 -0.003898059 0.003670308 0.001750029 -0.001212753 -0.004563058 -0.003949975 0.001380809 -0.002029527 -0.016305390 0.000981925 -0.010173767 -0.009260722 -0.008835193 0.001323975 -0.000077599 -0.001414997 -0.004431704 0.001179391 -0.003626274 0.000066867 0.003156821 0.005029239 0.002127749 0.001794444 -0.000014950 0.004000960 0.005216768 0.004060630 0.000628092 -0.002795144 -0.000160467 0.001224913 -0.006189734 -0.004354338 0.005845184 0.001592500 0.000736907 0.000073862 -0.001478898 -0.004981173 -0.000424970 -0.000390985 0.002030004 0.003766663 -0.005050942 -0.000150610 -0.000155809 0.000655897 0.005597839 0.000488013 0.000869245 -0.002067749 0.063566919 0.012655370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.283703018132 -845.283720164227 -0.000017146096 -845.283720186858 -0.000000022631 -845.283720206203 -0.000000019345 -845.283720220858 -0.000000014656 -845.283720223987 -0.000000003129 -845.283720224108 -0.000000000121 -845.283720224090 0.000000000018 -845.283720224 8 8.411719972006e+02 -4.894122763284e+03 1.747544752201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805458 -18.801046 -18.761874 -18.758161 -10.030633 -10.025924 -9.957752 -9.954953 -9.939182 -9.912157 -9.910375 -9.904762 -9.897003 -9.895778 -9.895685 -9.893544 -9.888248 -9.882772 -1.010347 -1.001413 -0.930953 -0.927106 -0.809611 -0.725519 -0.700032 -0.693593 -0.672117 -0.635142 -0.610450 -0.596599 -0.584898 -0.537732 -0.510355 -0.499772 -0.489161 -0.468348 -0.464061 -0.457678 -0.437141 -0.419877 -0.415081 -0.406393 -0.405031 -0.395771 -0.386492 -0.373506 -0.359854 -0.357697 -0.351510 -0.345259 -0.343509 -0.338040 -0.336838 -0.333265 -0.326460 -0.313521 -0.306093 -0.299711 -0.294982 -0.290247 -0.284081 -0.280119 -0.273896 -0.258315 -0.250746 -0.234699 -0.221286 -0.207942 -0.051947 -0.042525 -0.024494 0.050524 0.051233 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1.180800 1.201802 1.205601 1.212529 1.248353 1.252014 1.260777 1.285522 1.311964 1.343224 1.356212 1.428683 1.439236 1.539824 1.724440 1.732909 1.779058 1.803054 22.370820 22.483642 22.491967 22.496159 22.526156 22.583385 22.608772 22.616934 22.623356 22.651983 22.674002 22.699149 22.717683 22.726794 41.530871 41.534996 41.563887 41.581444 29.115252 29.115500 29.116450 29.116569 15.955658 15.955699 15.959505 15.959634 15.955717 15.957873 15.958389 15.958175 15.955214 15.955943 15.956815 15.956833 15.956228 15.956171 2.449201 2.518699 2.813255 2.815545 1.326008 1.538058 1.530284 1.470783 1.505999 1.514952 1.510391 1.637607 1.517216 1.460876 1.705498 1.370068 1.574791 1.442448 1.203513 1.156355 1.163017 1.408666 1.514050 1.579540 1.533600 2.152543 1.481509 1.227257 1.226939 1.293151 1.400118 1.211719 1.375915 1.180827 1.394116 1.296677 1.390975 1.360641 1.404831 1.374380 1.750934 1.935962 1.397625 1.333534 1.499904 2.294707 2.373754 2.384786 2.350547 1.370603 2.310300 2.304071 1.464686 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3.036774 2.940607 2.793582 2.726723 2.861749 2.867910 2.932506 2.866877 2.898875 2.876811 3.014434 2.761219 3.019668 3.134119 3.300289 3.182525 5.191056 5.106588 5.315517 5.468954 57.403811 57.402149 57.404802 57.406622 57.402627 57.410104 57.383818 57.380634 57.412062 57.410389 57.386744 57.374994 57.388513 57.400135 105.848576 105.845552 105.840181 105.837423 8.411719972006D+02 PT3834.400S 2018-03-14T05:37:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O 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 -0.270676 -0.261557 -0.188853 -0.194909 0.075645 -0.288437 -0.182929 -0.224581 -0.567449 -0.233431 -0.237452 -0.770852 0.188472 0.209810 -0.264365 -0.256183 -0.682702 -0.684115 0.290237 0.285118 0.248515 0.256520 0.255072 0.251656 0.251351 0.244131 0.225480 0.223768 0.227497 0.219666 0.226621 0.217977 0.222775 0.226609 0.256543 0.221395 0.223639 0.259995 0.00000 -10.02592 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80546 -18.80105 -18.76187 -18.75816 -10.03063 -10.02592 -9.95775 -9.95495 -9.93918 -9.91216 -9.91037 -9.90476 -9.89700 -9.89578 -9.89568 -9.89354 -9.88825 -9.88277 -1.01035 -1.00141 -0.93095 -0.92711 -0.80961 -0.72552 -0.70003 -0.69359 -0.67212 -0.63514 -0.61045 -0.59660 -0.58490 -0.53773 -0.51035 -0.49977 -0.48916 -0.46835 -0.46406 -0.45768 -0.43714 -0.41988 -0.41508 -0.40639 -0.40503 -0.39577 -0.38649 -0.37351 -0.35985 -0.35770 -0.35151 -0.34526 -0.34351 -0.33804 -0.33684 -0.33326 -0.32646 -0.31352 -0.30609 -0.29971 -0.29498 -0.29025 -0.28408 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85924 0.94948 0.91030 1.00321 1.21577 1.19426 0.18267 0.42935 0.39811 1.13240 0.85926 0.94971 0.90455 1.17805 1.06129 1.17506 0.37788 0.26202 0.36939 1.13252 0.85914 0.97459 0.85754 1.26839 1.05920 1.05284 0.43118 0.32100 0.27115 1.13252 0.85914 0.97533 0.85889 1.09002 1.22253 1.06668 0.39268 0.38925 0.24065 1.17436 0.81368 0.71850 0.65249 0.86047 0.84556 0.88029 0.01902 0.00350 -0.04491 1.17440 0.81401 0.72826 0.63639 0.85193 0.86231 0.88141 0.09285 0.03602 0.20491 1.17440 0.81397 0.72272 0.62119 0.81327 0.88372 0.88843 0.05625 0.06240 0.13998 1.17438 0.81408 0.72682 0.60956 0.86678 0.87897 0.85921 0.10710 0.12050 0.05857 1.17436 0.81407 0.72829 0.65472 0.89639 0.88857 0.85836 0.25241 0.16666 0.12721 1.17446 0.81403 0.75379 0.52742 0.81963 0.92011 0.83907 0.09955 0.13703 0.13428 1.17449 0.81405 0.75604 0.52427 0.84684 0.88018 0.84237 0.17985 0.04003 0.16690 1.17423 0.81426 0.72291 0.71743 0.92450 0.86971 0.91964 0.22460 0.15478 0.22831 1.17465 0.81372 0.80398 0.27131 0.83329 0.79684 0.79674 0.06403 0.14006 0.10112 1.17465 0.81373 0.80401 0.26443 0.74497 0.85897 0.82193 0.13761 0.08652 0.07709 1.17445 0.81417 0.75086 0.61050 0.74564 0.86047 0.96672 0.10221 0.08055 0.15824 1.17445 0.81419 0.75114 0.60488 0.88416 0.71519 0.97380 0.12789 0.03622 0.17446 1.17423 0.81440 0.72779 0.67575 0.93093 0.86412 0.92352 0.22142 0.12227 0.20770 1.17423 0.81440 0.72776 0.67560 0.89919 0.88366 0.93530 0.17682 0.15050 0.22859 0.51628 0.19661 0.51287 0.20195 0.51807 0.24037 0.51467 0.22737 0.51385 0.23369 0.51317 0.24801 0.51381 0.24597 0.51008 0.25127 0.51062 0.26986 0.51160 0.26472 0.51029 0.25445 0.51579 0.26134 0.51048 0.25618 0.51617 0.26220 0.50701 0.27481 0.50865 0.26611 0.50853 0.24402 0.50710 0.27622 0.50878 0.26781 0.50817 0.23987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O 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 -0.274796 -0.269623 -0.227542 -0.227695 0.077047 -0.282488 -0.176324 -0.215970 -0.561052 -0.219364 -0.225033 -0.750354 0.204253 0.216110 -0.263813 -0.256372 -0.662118 -0.666040 0.287113 0.285178 0.241561 0.257954 0.252458 0.238825 0.240218 0.238648 0.219521 0.223678 0.235262 0.222866 0.233335 0.221635 0.218178 0.225242 0.247449 0.216678 0.223409 0.251966 0.00000 5.60829036e-01 -1.68206718e-01 -6.94503773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4255 -0.4275 -0.1765 1.4987 -94.4544 -96.8032 -115.5191 -0.4229 1.1616 -7.8924 7.8045 5.4557 -13.2602 -0.4229 1.1616 -7.8924 2.1810 -42.7374 -6.0485 8.1237 10.7883 -11.6146 -22.1689 -0.7186 -3.7636 -3.7591 -2241.2275 -2554.8178 -683.6050 -73.1595 80.6304 -174.8381 27.4603 33.2519 16.7461 -762.1726 -507.6145 -591.1849 21.3783 7.2911 -55.1160 0 -845.2837202 8.523E-9 1.491E-5 5.8024456,4.0561793,-9.8586249,-0.3144277,0.8635866,-5.8677954 C01 [X(C14H20O4)] 0.560829 -0.1682067 -0.0694504 @ 0.000031807 0.000013913 -0.000000541 0.000010238 -0.000027813 0.000005411 0.000008876 0.000011010 -0.000008571 -0.000000622 -0.000008345 -0.000002594 -0.000001318 -0.000030252 0.000033963 0.000052939 0.000020402 -0.000014964 -0.000030930 0.000015987 -0.000006381 -0.000001714 0.000026012 -0.000002753 -0.000010134 0.000014942 0.000001109 -0.000042533 -0.000001881 -0.000000825 0.000032781 -0.000031501 -0.000035254 0.000008065 0.000012164 -0.000011918 -0.000015777 -0.000047787 0.000024784 -0.000003474 0.000034396 -0.000005891 -0.000014194 -0.000016162 0.000003923 -0.000019872 0.000011079 0.000010209 -0.000006005 0.000012973 -0.000004367 -0.000027290 0.000007703 -0.000010815 -0.000013738 0.000000922 -0.000000117 -0.000005043 0.000004269 -0.000004032 0.000002872 0.000008054 -0.000000574 0.000000058 -0.000005496 -0.000003604 0.000003662 0.000005098 -0.000017822 -0.000001178 0.000014903 0.000002501 0.000003638 0.000013047 -0.000004669 -0.000001588 0.000002465 0.000005099 0.000015944 -0.000002866 -0.000005285 -0.000002236 -0.000003244 -0.000006948 -0.000002350 -0.000003753 0.000006230 0.000007344 -0.000010507 0.000005953 -0.000005266 -0.000001603 0.000003272 -0.000000188 -0.000007478 0.000007999 0.000008652 -0.000011937 0.000006696 0.000012076 -0.000006094 0.000013749 0.000010199 -0.000008683 0.000003093 0.000000380 -0.000000916 0.000010501 -0.000005485 -0.000001757 -0.000003750 0.000001404 -0.000001264 0.000007184 232.1473999999999 AuxInfo=1/0/N:17,18,12,15,16,11,10,9,7,8,6,13,14,5,3,4,1,2/E:(1,2)(4,5)(12,13)(15,16)(17,18)/CRV:6.3,7.3,12.3,13.3,15.1,16.1/rA:38OOO1O1CCCCCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6s8;s6;s8s10;s7;s1s3s5;s2s4s5;s1;s2;s15;s16;s6;s7;s8;s9;s9;s10;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000272789 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,12,15,16,11,10,9,7,8,6,13,14,5,3,4,1,2/E:(1,2)(4,5)(12,13)(15,16)(17,18)/CRV:6.3,7.3,12.3,13.3,15.1,16.1/rA:38OOO1O1CCCCCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6s8;s6;s8s10;s7;s1s3s5;s2s4s5;s1;s2;s15;s16;s6;s7;s8;s9;s9;s10;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4339.inp" -scrdir="/scratch/" chk=000272789-Freq.chk nprocshared=4 mem=3GB #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 000272789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000057 0.095476 0.028117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.296784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.1223413639 220 512 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,12,15,16,11,10,9,7,8,6,13,14,5,3,4,1,2/E:(1,2)(4,5)(12,13)(15,16)(17,18)/CRV:6.3,7.3,12.3,13.3,15.1,16.1/rA:38OOO1O1CCCCCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6s8;s6;s8s10;s7;s1s3s5;s2s4s5;s1;s2;s15;s16;s6;s7;s8;s9;s9;s10;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059345 0.000000 2.327437 3.748044 0.000000 3.379416 2.329906 4.710249 0.000000 2.411264 2.398619 2.489885 2.498871 0.000000 3.781765 2.938742 2.900236 3.589220 1.600506 0.000000 3.249963 3.812181 3.430322 2.920591 1.595858 2.496508 0.000000 4.579590 4.585544 4.038242 3.998711 2.471130 2.274191 1.587125 0.000000 4.417081 4.398031 3.134343 4.616391 2.425798 1.557883 2.431114 1.559568 0.000000 4.869888 3.343397 4.400331 3.470078 2.503261 1.534343 2.915222 2.335807 2.377572 0.000000 5.265507 4.316034 4.908656 3.731596 2.897784 2.335841 2.504361 1.532378 2.376246 1.365271 0.000000 3.240865 4.889582 3.469076 4.008408 2.661138 3.681791 1.542532 2.604404 3.219589 4.382589 3.891118 0.000000 1.394694 2.871344 1.251485 3.506183 1.535885 2.570231 2.609194 3.588422 3.124408 3.868919 4.328058 2.868845 0.000000 2.683651 1.396708 3.620996 1.249313 1.537828 2.587470 2.591022 3.573530 3.786418 2.869191 3.448307 3.730559 2.495938 0.000000 1.496944 4.223669 2.768846 4.795500 3.809430 5.007981 4.593243 5.863517 5.515289 6.240888 6.673430 4.241357 2.464051 4.119483 0.000000 4.116271 1.495124 5.154367 2.766187 3.797084 4.328841 5.046908 5.859724 5.818516 4.407133 5.367089 6.132299 4.255044 2.459814 5.121477 0.000000 2.495366 5.518733 3.348937 5.687815 4.552256 5.767360 4.883057 6.135194 5.891479 7.022774 7.207386 4.041372 3.247492 5.137442 1.531062 6.499911 0.000000 5.425204 2.492199 6.194041 3.314375 4.526109 4.675145 5.617655 6.121395 6.176754 4.271213 5.257264 6.922849 5.333001 3.225284 6.552737 1.531312 7.882365 0.000000 3.952742 2.852594 2.770051 4.173007 2.263503 1.097436 3.478848 3.331639 2.288038 2.257638 3.321500 4.518863 2.730843 3.019143 4.985149 4.207959 5.902173 4.599634 0.000000 3.650137 3.887360 4.345277 2.338920 2.190499 3.191402 1.104253 2.230095 3.369735 3.175400 2.638839 2.162951 3.340658 2.512392 5.060991 4.872007 5.403495 5.332762 4.181018 0.000000 5.347252 5.652849 4.783748 4.848665 3.463431 3.332129 2.256064 1.101098 2.285801 3.316664 2.248863 2.757143 4.425621 4.567225 6.549836 6.905560 6.594949 7.149254 4.350231 2.761193 0.000000 4.106733 4.764915 2.508968 5.083703 2.673493 2.235996 2.686219 2.253837 1.101642 3.386440 3.391624 2.945795 2.811949 4.188609 4.978694 6.247391 5.170074 6.824822 2.709291 3.767297 2.738788 0.000000 5.464258 5.156030 3.967611 5.504854 3.438492 2.218393 3.445086 2.230062 1.102893 2.667187 2.670455 4.224380 4.129525 4.682302 6.511447 6.524926 6.888594 6.701893 2.691399 4.295645 2.694900 1.804870 0.000000 5.460542 3.315059 5.124816 3.676187 3.252094 2.336387 3.867076 3.406613 3.397866 1.093047 2.211269 5.372421 4.566986 3.167502 6.820719 4.079945 7.759247 3.607708 2.685259 3.953246 4.349842 4.384994 3.544847 0.000000 6.144937 5.070740 5.970858 4.149435 3.846322 3.405810 3.248754 2.337648 3.398499 2.207498 1.093243 4.564715 5.321383 4.154264 7.589038 5.931113 8.089238 5.617921 4.354176 3.074281 2.679034 4.396016 3.552366 2.700138 0.000000 2.711027 4.828248 3.597502 3.865098 2.947371 4.280732 2.196224 3.567883 4.112160 5.034739 4.689703 1.104197 2.843511 3.705188 3.582397 5.940811 3.305509 6.901097 5.007769 2.504644 3.817222 3.783707 5.172017 5.928531 5.340955 0.000000 4.291270 5.822852 4.521041 4.642048 3.598623 4.466613 2.177684 2.860375 3.786884 4.925965 4.147240 1.105344 3.969074 4.571110 5.244880 7.003119 4.870566 7.680922 5.396072 2.494831 2.595652 3.597752 4.654994 5.933088 4.608977 1.785278 0.000000 3.371843 5.232733 2.944834 4.796841 2.947890 3.694315 2.212678 2.862988 2.977309 4.667755 4.302155 1.105627 2.761097 4.271450 4.120802 6.593266 3.779998 7.440583 4.377783 3.103424 2.975851 2.350957 3.913152 5.700192 5.102299 1.789752 1.786356 0.000000 2.121542 4.302215 2.450006 5.349365 4.052754 4.956305 5.055231 6.124651 5.496223 6.309804 6.898085 4.826266 2.579926 4.472459 1.104159 5.254349 2.190158 6.657907 4.707332 5.661231 6.866602 4.908476 6.388585 6.842823 7.888016 4.359359 5.878812 4.515879 0.000000 2.053861 4.362845 3.756116 4.875776 4.431218 5.714038 5.253289 6.624673 6.391056 6.817301 7.295821 4.994432 3.277995 4.373607 1.101713 4.955002 2.196828 6.457934 5.673092 5.532734 7.347124 5.956646 7.403528 7.283470 8.149989 4.203523 5.954272 5.041816 1.810231 0.000000 4.024422 2.120939 5.514525 2.462576 4.050714 4.905817 5.087533 6.115094 6.287662 4.966773 5.717821 6.041237 4.471577 2.582200 5.007183 1.104240 6.305856 2.189577 4.958799 4.740168 7.090725 6.663686 7.098882 4.754535 6.200618 5.691168 6.852282 6.627555 5.349128 4.678888 0.000000 4.372639 2.054254 5.288346 3.763284 4.423217 4.872261 5.818664 6.629984 6.376801 5.157013 6.224955 6.795544 4.563906 3.282268 5.105766 1.101822 6.585304 2.197403 4.521458 5.774227 7.698903 6.698220 7.052091 4.814979 6.870465 6.553411 7.742763 7.131432 5.067235 4.856716 1.810162 0.000000 3.447524 6.375351 4.157049 6.682958 5.596566 6.753092 5.985458 7.208249 6.880509 8.054671 8.287935 5.109155 4.219856 6.126888 2.168427 7.266840 1.106007 8.706264 6.787981 6.504613 7.652094 6.100246 7.838754 8.762383 9.184799 4.366708 5.890516 4.778903 2.551059 2.537101 7.061856 7.225035 0.000000 2.732678 5.754400 4.030470 5.477701 4.694393 6.071843 4.747525 6.123183 6.159128 7.170836 7.197213 3.776897 3.650860 5.161159 2.184573 6.652022 1.103765 7.999064 6.376373 5.090299 6.493570 5.524354 7.207391 7.927727 7.976622 2.847802 4.454634 3.757613 3.107916 2.549353 6.297948 6.871479 1.789322 0.000000 2.804366 5.723128 2.888384 5.928771 4.377981 5.404004 4.579411 5.632893 5.275721 6.729438 6.840679 3.614659 3.074938 5.270978 2.182449 6.884303 1.102676 8.172415 5.565556 5.276119 6.003649 4.428589 6.209677 7.558368 7.755988 3.130327 4.416183 3.087053 2.516509 3.110317 6.815593 7.020565 1.788859 1.796490 0.000000 6.253301 3.445773 7.174774 4.128115 5.574263 5.779142 6.638285 7.192204 7.282396 5.345165 6.292998 7.906145 6.304380 4.201836 7.283889 2.170334 8.652137 1.105998 5.667122 6.275245 8.202750 7.920234 7.800298 4.624619 6.569439 7.806191 8.649501 8.460200 7.401927 7.050169 2.552694 2.538930 9.417792 8.741341 9.033900 0.000000 5.786381 2.727400 6.141653 3.990402 4.658639 4.440241 5.847236 6.112912 5.956354 4.023073 5.176773 7.209620 5.457472 3.624558 6.886994 2.183709 8.234365 1.103994 4.188708 5.725344 7.165584 6.646496 6.329244 3.216327 5.594993 7.317068 7.994981 7.603887 6.833320 6.913793 3.106847 2.549656 9.052883 8.468659 8.415378 1.789759 0.000000 5.541453 2.798879 6.362188 2.833976 4.347084 4.526868 5.167155 5.607302 5.912429 3.841738 4.621158 6.542188 5.405863 3.041728 6.818742 2.180726 8.021500 1.102778 4.698612 4.728432 6.564894 6.656480 6.435784 3.195519 4.818351 6.586119 7.177957 7.170972 7.048757 6.785864 2.513025 3.109433 8.927097 8.019967 8.260903 1.789211 1.797733 0.000000 C14H20O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,12,15,16,11,10,9,7,8,6,13,14,5,3,4,1,2/E:(1,2)(4,5)(12,13)(15,16)(17,18)/CRV:6.3,7.3,12.3,13.3,15.1,16.1/rA:38OOO1O1CCCCCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6s8;s6;s8s10;s7;s1s3s5;s2s4s5;s1;s2;s15;s16;s6;s7;s8;s9;s9;s10;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5022803 0.4102098 0.2788944 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10244 LenP2D= 33379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.32D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.859710307446 -844.723605060306 0.136105247140 -845.077841850544 -0.354236790238 -845.106729455678 -0.028887605134 -845.273134090508 -0.166404634830 -845.282464130331 -0.009330039823 -845.283088610396 -0.000624480065 -845.283162766385 -0.000074155989 -845.283172632281 -0.000009865896 -845.283649853601 -0.000477221319 -845.283648377430 0.000001476171 -845.283650599610 -0.000002222180 -845.283650628141 -0.000000028531 -845.283650715383 -0.000000087242 -845.283650720099 -0.000000004716 -845.283650720213 -0.000000000114 -845.283650720267 -0.000000000054 -845.283650720304 -0.000000000037 -845.283650720 18 8.411723398368e+02 -4.894123814866e+03 1.747545482945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908147. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.98D+02 4.61D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.09D+02 1.93D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.21D-01 3.68D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.55D-05 5.56D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.53D-09 8.04D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.13D-13 4.77D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.64D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.748 1.671 162.881 -1.922 4.606 134.131 246.471 -3.075 261.223 11.707 11.537 286.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3077.200S 2018-03-14T05:50:19.000+01:00 -18.80544 -18.80103 -18.76184 -18.75817 -10.03061 -10.02591 -9.95775 -9.95495 -9.93917 -9.91215 -9.91036 -9.90475 -9.89700 -9.89578 -9.89569 -9.89355 -9.88824 -9.88277 -1.01034 -1.00141 -0.93094 -0.92710 -0.80961 -0.72551 -0.70003 -0.69359 -0.67211 -0.63514 -0.61045 -0.59660 -0.58489 -0.53773 -0.51035 -0.49977 -0.48916 -0.46835 -0.46406 -0.45767 -0.43713 -0.41987 -0.41507 -0.40638 -0.40502 -0.39577 -0.38649 -0.37351 -0.35985 -0.35769 -0.35151 -0.34525 -0.34351 -0.33804 -0.33683 -0.33326 -0.32646 -0.31352 -0.30609 -0.29970 -0.29497 -0.29024 -0.28407 -0.28011 -0.27389 -0.25830 -0.25074 -0.23468 -0.22128 -0.20794 -0.05194 -0.04252 -0.02448 0.05053 0.05124 0.08229 0.08898 0.09509 0.09788 0.10499 0.11106 0.11692 0.12081 0.12837 0.13188 0.13765 0.14072 0.14410 0.14592 0.14886 0.15681 0.16619 0.16854 0.17035 0.17726 0.18015 0.18545 0.18926 0.19380 0.20144 0.20223 0.20821 0.21300 0.22042 0.22250 0.23065 0.23894 0.24686 0.25153 0.25880 0.26676 0.26971 0.27479 0.28037 0.28832 0.29126 0.29554 0.30162 0.30606 0.31900 0.32282 0.32502 0.34329 0.35170 0.36050 0.36765 0.36832 0.38594 0.39701 0.40101 0.41041 0.41842 0.42655 0.43723 0.44412 0.44707 0.46252 0.46585 0.48217 0.49383 0.50257 0.51367 0.52282 0.53217 0.54928 0.55841 0.56181 0.57401 0.60756 0.62603 0.63851 0.66424 0.66610 0.68019 0.69001 0.72070 0.77164 0.77827 0.80438 0.80730 0.84257 0.85245 0.86946 0.87640 0.88234 0.89461 0.91946 0.92681 0.93293 0.94735 0.95538 0.96433 0.98748 1.02441 1.03221 1.04527 1.05543 1.07204 1.08109 1.08837 1.10118 1.11291 1.11969 1.13036 1.13519 1.16521 1.18080 1.20181 1.20560 1.21253 1.24834 1.25199 1.26077 1.28552 1.31198 1.34322 1.35619 1.42868 1.43923 1.53982 1.72443 1.73296 1.77911 1.80310 22.37083 22.48365 22.49197 22.49616 22.52617 22.58339 22.60877 22.61693 22.62336 22.65199 22.67401 22.69916 22.71769 22.72680 41.53089 41.53501 41.56389 41.58146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O 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 -0.274953 -0.269741 -0.227689 -0.227742 0.077182 -0.282398 -0.176290 -0.216089 -0.560947 -0.219370 -0.224950 -0.750417 0.204608 0.216207 -0.263902 -0.256361 -0.662167 -0.666075 0.287069 0.285209 0.241622 0.257932 0.252431 0.238782 0.240204 0.238638 0.219527 0.223664 0.235245 0.222890 0.233299 0.221624 0.218188 0.225271 0.247426 0.216699 0.223406 0.251968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.274953 -0.269741 -0.227689 -0.227742 0.077182 0.004671 0.108919 0.025533 -0.050585 0.019412 0.015255 -0.068588 0.204608 0.216207 0.194232 0.198562 0.028719 0.025998 0.00000 -1.18100075e-01 -5.74702075e-01 5.86091305e-02 1.68747862e+02 1.67123205e+00 1.62880663e+02 -1.92218264e+00 4.60622640e+00 1.34130588e+02 -17.1782 -14.8136 -9.4753 -0.0008 -0.0006 -0.0004 20.4752 41.0983 52.3256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2546 41.0735 52.2403 61.5976 83.1053 87.7346 99.4201 121.9281 144.0932 160.0111 191.0421 199.1349 210.8591 226.3550 250.5672 273.8274 303.9719 318.8346 348.4768 361.9035 403.5965 418.2671 436.7957 450.1166 498.3051 538.5331 631.6106 658.0110 690.8624 717.8246 734.0194 743.8020 760.4004 790.5234 799.9519 805.1973 816.0597 818.4843 865.3550 898.9548 908.8232 926.5771 929.3023 950.1666 975.1900 977.8009 988.7046 1013.3927 1023.6194 1031.4678 1061.3640 1075.5895 1091.1023 1093.2963 1095.6440 1098.8065 1106.3289 1151.9951 1156.4942 1156.7738 1160.0917 1187.3773 1227.7548 1241.9139 1248.5780 1259.8548 1277.5159 1278.3957 1291.6895 1315.8833 1346.2944 1353.2237 1354.3737 1387.4627 1389.4023 1390.3775 1455.3741 1456.5563 1462.3183 1463.6082 1472.2691 1476.7011 1483.5505 1485.1325 1488.8676 1580.7766 1620.4072 1645.1073 2979.2479 2991.7881 2992.8671 3028.2695 3029.7490 3033.7195 3034.3645 3071.9002 3076.4694 3083.0592 3085.8329 3087.2162 3092.2949 3093.5037 3108.6470 3117.8546 3119.1065 3119.5281 3157.1301 3189.7785 3.0561 3.6985 2.9240 4.0386 4.4553 4.5249 4.1361 3.2176 3.3105 3.4803 1.2133 2.6550 1.2313 1.3854 2.5602 4.9117 2.4989 3.0620 3.7149 3.5464 3.9859 5.7008 3.3383 3.4376 2.1945 3.0938 5.8673 3.8118 3.0211 3.4635 2.2993 3.1390 4.1049 3.6097 2.2327 2.4100 1.5482 2.0221 2.4805 2.0770 2.0904 1.8459 2.2570 2.8737 2.2929 2.0531 2.0079 2.0692 2.0789 3.4066 1.7687 2.0776 2.0649 1.4071 2.0261 2.1089 1.4879 2.3950 1.7974 1.8345 2.7215 4.9147 1.6070 1.3913 1.6057 1.3971 1.1179 1.1179 1.4486 1.7637 1.2856 1.2717 1.2857 1.2212 1.2331 1.2157 1.0950 1.0914 1.0449 1.0429 1.0525 1.0600 1.0814 1.0516 1.0558 5.7413 10.0236 10.5044 1.0359 1.0359 1.0360 1.0593 1.0594 1.0780 1.0680 1.0958 1.0929 1.0990 1.0978 1.0974 1.1029 1.1031 1.1058 1.1057 1.0916 1.1054 1.0873 1.1096 0.0006 0.0037 0.0047 0.0090 0.0181 0.0205 0.0241 0.0282 0.0405 0.0525 0.0261 0.0620 0.0323 0.0418 0.0947 0.2170 0.1360 0.1834 0.2658 0.2737 0.3825 0.5876 0.3753 0.4104 0.3211 0.5286 1.3791 0.9724 0.8496 1.0515 0.7299 1.0232 1.3984 1.3291 0.8418 0.9206 0.6075 0.7981 1.0944 0.9889 1.0173 0.9337 1.1484 1.5286 1.2848 1.1565 1.1565 1.2520 1.2834 2.1354 1.1739 1.4161 1.4484 0.9909 1.4330 1.5002 1.0730 1.8726 1.4164 1.4463 2.1579 4.0825 1.4272 1.2643 1.4748 1.3065 1.0749 1.0764 1.4240 1.7993 1.3728 1.3720 1.3895 1.3850 1.4025 1.3846 1.3665 1.3642 1.3165 1.3162 1.3442 1.3619 1.4023 1.3665 1.3789 8.4528 15.5069 16.7499 5.4173 5.4632 5.4677 5.7237 5.7298 5.8456 5.7939 6.0925 6.0945 6.1548 6.1590 6.1622 6.2138 6.2195 6.2963 6.3327 6.2572 6.3382 6.3856 6.6515 0.1966 0.8484 0.3196 1.7951 0.1497 0.1488 0.2996 0.7040 2.1809 1.5681 0.7053 1.6572 2.3874 1.6954 3.7284 2.1229 7.6492 19.6692 2.5673 1.1173 7.7076 0.7314 3.9501 0.6828 2.5910 2.0139 6.8788 4.4968 23.6516 12.1420 42.5829 0.4134 3.9976 13.2573 2.9468 1.9400 3.2670 5.5090 6.5183 3.7713 4.2715 6.9685 3.4988 18.6213 9.6052 0.1013 1.0910 71.0152 80.8199 62.8353 26.1319 82.4462 54.6570 18.2556 48.8803 44.1117 24.5428 101.7703 30.9033 26.9305 109.9359 206.5314 12.4581 4.6497 0.5058 3.7096 3.9980 3.8800 1.5754 11.5979 3.5040 0.4835 1.6011 4.1859 24.3509 30.5641 15.7671 10.7036 14.2846 13.0507 7.6972 25.9877 32.3322 14.2718 5.4529 1.9130 264.5556 24.4074 27.8916 20.6228 18.1710 20.8554 38.5013 7.9594 18.2212 13.8699 62.3244 35.8054 36.8666 30.7457 2.9436 1.2250 22.3642 25.9311 10.1169 33.0468 6.8457 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