Gaussian 09 GINC-KIMIK2034 CBGUSER 000117856 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:8,9,10,15,16,17,7,11,6,12,5,14,4,13,3,2,1/E:(1,2,3)(4,5,6)/CRV:12.3,15.1/rA:45OOO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s6;s4;s4;s4;s7;s11;s1;s2s3s12;s13;s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8512.inp" -scrdir="/scratch/" chk=000117856.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117856 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 2 13 14 14 5 8 9 10 6 18 19 7 20 21 11 22 23 24 25 26 27 28 29 30 31 32 12 33 34 14 35 36 15 16 17 37 38 39 40 41 42 43 44 45 1.4171 1.4747 1.3965 1.2016 1.5529 1.5398 1.5442 1.54 1.533 1.1068 1.1069 1.5354 1.1074 1.1078 1.5335 1.1072 1.1075 1.0947 1.0946 1.0944 1.0941 1.0947 1.094 1.0946 1.0942 1.0946 1.5331 1.1078 1.1106 1.5077 1.1112 1.1122 1.5249 1.5326 1.5238 1.0966 1.0938 1.0978 1.0977 1.0982 1.0944 1.0948 1.0937 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 8 8 9 4 4 4 6 6 18 5 5 5 7 7 20 6 6 6 11 11 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 7 7 7 12 12 33 11 11 11 14 14 35 1 1 1 15 15 16 2 2 3 13 13 13 37 37 38 13 13 13 40 40 41 13 13 13 43 43 44 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 8 9 10 9 10 10 6 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 15 16 17 16 17 17 3 12 12 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.0454 110.9187 110.6015 108.0373 110.6083 108.9529 109.6495 108.9429 114.1688 108.9071 108.8745 109.4548 109.4272 105.6601 111.2488 109.9242 109.909 109.91 109.8371 105.8717 111.1429 109.8664 109.7857 110.0875 110.0036 105.8182 111.5965 111.3503 111.479 107.2777 107.4447 107.4623 111.6114 111.2402 111.6305 107.2319 107.6384 107.2521 111.573 111.4742 111.3159 107.5108 107.2678 107.4731 111.1792 110.0751 110.152 109.9279 109.5328 105.8352 110.5538 110.7765 110.641 110.9862 108.1856 105.5593 109.5394 97.5212 110.1472 113.0634 112.6797 112.841 124.3226 105.5237 130.1537 111.373 111.9052 110.6816 108.0484 106.5766 108.0383 111.3515 111.2735 110.9276 106.9607 108.2052 107.9502 112.0232 111.9378 110.3509 107.7047 106.7495 107.8379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 2 1 1 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 33 33 33 34 34 34 11 11 35 35 36 36 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 13 13 13 14 14 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 15 16 17 3 12 6 18 19 6 18 19 6 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 20 21 7 20 21 7 20 21 11 22 23 11 22 23 11 22 23 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 2 3 2 3 2 3 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 107.3364 59.4073 177.192 -65.0652 -8.4934 171.4816 60.8733 -176.4708 -61.7223 -179.9619 -57.3061 57.4425 -60.8053 61.8506 176.5991 -63.6629 176.489 56.4858 177.7275 57.8793 -62.1238 58.579 -61.2692 178.7277 -60.2419 -179.9672 60.2691 59.9628 -59.7625 -179.5262 179.5509 59.8256 -59.9381 63.8316 -56.382 -176.3721 -58.4062 -178.6198 61.3901 -177.5608 62.2256 -57.7646 -179.8027 58.2191 -57.9272 57.8404 -64.1378 179.7159 -57.5091 -179.4873 64.3664 -179.9934 -57.9012 58.0755 -58.007 64.0852 -179.9382 58.0894 -179.8184 -63.8418 179.9557 57.8983 -58.4342 57.992 -64.0654 179.602 -58.2399 179.7027 63.3701 176.6387 -59.9016 56.8092 -61.2185 62.2413 178.9521 54.6682 178.1279 -65.1613 128.971 -51.056 5.6326 -174.3945 -109.734 70.239 59.4831 -179.4557 -58.8896 -48.0984 72.9628 -166.4712 -177.532 -56.4708 64.0952 68.5762 -50.654 -170.8512 -176.4073 64.3625 -55.8347 -47.0561 -166.2864 73.5165 80.4782 -158.4191 -38.312 -42.1664 78.9363 -160.9567 -171.7143 -50.6116 69.4954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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= 10149 LenP2D= 31396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.42D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00167 0.00231 0.00238 0.00258 0.00290 0.00311 0.00325 0.00335 0.00369 0.00402 0.00444 0.00889 0.01639 0.02199 0.03326 0.03470 0.03534 0.03601 0.03797 0.03946 0.04388 0.04596 0.04767 0.04786 0.04798 0.04810 0.05108 0.05286 0.05313 0.05369 0.05415 0.05437 0.05453 0.05482 0.05500 0.05545 0.05593 0.05668 0.05676 0.05698 0.05760 0.05932 0.07684 0.08232 0.08319 0.08348 0.09005 0.09287 0.12124 0.12160 0.12230 0.12669 0.13042 0.14577 0.14779 0.15667 0.15791 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16020 0.16022 0.16058 0.16076 0.16095 0.16171 0.16357 0.17124 0.21492 0.21875 0.21950 0.22112 0.22669 0.23742 0.25582 0.26153 0.26578 0.28111 0.28583 0.28618 0.28762 0.28948 0.29010 0.29159 0.29616 0.30068 0.30289 0.30679 0.30901 0.32326 0.32384 0.32523 0.32660 0.32834 0.32875 0.32905 0.32911 0.32925 0.32990 0.33098 0.33408 0.33905 0.33948 0.33976 0.34080 0.34266 0.34280 0.34288 0.34301 0.34304 0.34330 0.34334 0.34341 0.34362 0.34372 0.34404 0.34466 0.35532 0.41475 0.48640 1.01558 RFO step: Lambda=-1.16994396D-07. 1 2 3 0.00170901 0.00000174 0.00000000 0.00000130 0.00000006 0.00000006 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 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 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 2.89961 2.85554 2.68963 2.34514 2.95240 2.93352 2.93536 2.93336 2.92131 2.09982 2.09971 2.92231 2.09463 2.09401 2.91816 2.09801 2.09843 2.08875 2.09110 2.09175 2.09147 2.09106 2.09154 2.08868 2.09191 2.09116 2.92177 2.09429 2.09040 2.88442 2.08724 2.09608 2.91033 2.91950 2.90958 2.08571 2.08897 2.08489 2.08434 2.08538 2.08756 2.08673 2.08859 2.08421 1.90031 1.94878 1.93365 1.88447 1.93449 1.89922 1.91173 1.89944 2.03769 1.88753 1.88747 1.89483 1.89438 1.85361 1.95941 1.92021 1.92090 1.90047 1.89950 1.86052 1.96903 1.90692 1.90620 1.91475 1.90820 1.85525 1.95052 1.92982 1.93750 1.87702 1.88428 1.88204 1.93790 1.93626 1.93868 1.88283 1.88283 1.88305 1.95075 1.93758 1.92929 1.88482 1.87704 1.88171 1.95733 1.91289 1.92243 1.91063 1.89942 1.85846 1.95467 1.94922 1.91255 1.91748 1.86430 1.86131 1.91558 1.73202 1.92539 1.95869 1.96596 1.95257 2.19058 1.87016 2.22240 1.92978 1.92427 1.92801 1.89652 1.89190 1.89244 1.93368 1.93363 1.90508 1.89758 1.89892 1.89421 1.93642 1.92166 1.92551 1.88285 1.89449 1.90196 2.01373 1.10452 -3.12358 -1.07172 -0.14239 2.98968 1.05675 -3.08469 -1.08436 3.13491 -1.00653 0.99380 -1.06936 1.07239 3.07272 -1.13611 3.05676 0.96866 3.07783 0.98751 -1.10059 1.00328 -1.08704 3.10805 -1.05098 3.13861 1.04422 1.04893 -1.04467 -3.13906 3.13116 1.03757 -1.05682 1.12556 -0.98011 -3.06750 -1.01333 -3.11900 1.07679 -3.08775 1.08977 -0.99762 3.13232 1.01291 -1.03221 0.99436 -1.12505 3.11301 -1.01334 -3.13275 1.10531 3.13177 -1.01669 1.00592 -1.02075 1.11398 3.13659 1.00090 3.13563 -1.12495 3.12854 1.00274 -1.03643 0.99821 -1.12759 3.11643 -1.02993 3.12745 1.08828 3.02842 -1.09567 0.96283 -1.12768 1.03142 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-0.00029 -0.00024 -0.00051 0.00143 0.00163 0.00143 0.00163 0.00163 0.00183 0.00172 0.00185 0.00184 0.00182 0.00195 0.00194 0.00166 0.00179 0.00178 0.00176 0.00175 0.00195 0.00155 0.00154 0.00174 0.00165 0.00165 0.00184 0.00029 0.00034 0.00036 0.00051 0.00056 0.00059 0.00034 0.00038 0.00041 0.00019 0.00038 0.00014 -0.00014 -0.00007 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00010 -0.00001 0.00000 -0.00013 0.00001 0.00000 -0.00009 -0.00014 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00007 -0.00011 -0.00005 0.00001 0.00007 -0.00002 -0.00001 0.00000 -0.00005 0.00009 -0.00002 0.00008 -0.00007 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00006 0.00001 0.00002 0.00004 -0.00009 -0.00004 0.00003 0.00016 -0.00009 -0.00029 -0.00005 0.00003 0.00017 0.00009 0.00002 -0.00003 -0.00005 0.00008 0.00014 0.00012 -0.00021 -0.00002 -0.00002 -0.00001 0.00013 -0.00011 0.00004 -0.00002 0.00016 -0.00021 0.00005 0.00000 -0.00007 0.00001 0.00010 -0.00010 0.00016 -0.00177 -0.00172 -0.00171 -0.00025 -0.00019 -0.00091 -0.00077 -0.00075 -0.00095 -0.00081 -0.00079 -0.00091 -0.00076 -0.00075 0.00023 0.00023 0.00022 0.00026 0.00025 0.00024 0.00027 0.00027 0.00026 0.00026 0.00028 0.00024 0.00020 0.00022 0.00018 0.00017 0.00020 0.00016 0.00044 0.00042 0.00042 0.00046 0.00044 0.00045 0.00049 0.00047 0.00047 0.00039 0.00040 0.00041 0.00024 0.00025 0.00026 0.00026 0.00027 0.00028 -0.00001 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 -0.00041 -0.00033 -0.00038 -0.00037 -0.00029 -0.00034 -0.00039 -0.00030 -0.00036 -0.00021 -0.00021 -0.00041 -0.00026 -0.00026 -0.00046 -0.00026 -0.00026 -0.00046 0.00073 0.00079 0.00080 0.00085 0.00081 0.00086 0.00256 0.00270 0.00263 0.00269 0.00283 0.00277 0.00245 0.00259 0.00252 0.00257 0.00257 0.00288 0.00228 0.00228 0.00258 0.00256 0.00256 0.00286 0.00036 0.00041 0.00024 0.00064 0.00069 0.00052 0.00032 0.00037 0.00020 2.89980 2.85592 2.68977 2.34500 2.95233 2.93352 2.93538 2.93340 2.92133 2.09982 2.09970 2.92231 2.09462 2.09402 2.91815 2.09801 2.09842 2.08874 2.09109 2.09174 2.09147 2.09104 2.09152 2.08866 2.09190 2.09114 2.92187 2.09427 2.09040 2.88429 2.08726 2.09608 2.91023 2.91935 2.90955 2.08570 2.08896 2.08490 2.08429 2.08543 2.08757 2.08669 2.08859 2.08421 1.90024 1.94867 1.93360 1.88448 1.93456 1.89921 1.91173 1.89944 2.03764 1.88762 1.88745 1.89491 1.89431 1.85359 1.95944 1.92019 1.92088 1.90046 1.89952 1.86053 1.96903 1.90689 1.90621 1.91475 1.90821 1.85526 1.95049 1.92983 1.93751 1.87704 1.88429 1.88204 1.93787 1.93625 1.93871 1.88282 1.88281 1.88307 1.95075 1.93759 1.92928 1.88483 1.87703 1.88171 1.95730 1.91290 1.92247 1.91057 1.89944 1.85848 1.95471 1.94913 1.91251 1.91751 1.86445 1.86122 1.91529 1.73197 1.92542 1.95886 1.96605 1.95259 2.19056 1.87011 2.22247 1.92992 1.92439 1.92780 1.89650 1.89187 1.89243 1.93381 1.93352 1.90512 1.89757 1.89909 1.89400 1.93647 1.92166 1.92544 1.88286 1.89459 1.90186 2.01388 1.10275 -3.12530 -1.07343 -0.14265 2.98949 1.05584 -3.08545 -1.08511 3.13396 -1.00734 0.99300 -1.07027 1.07163 3.07197 -1.13588 3.05698 0.96888 3.07809 0.98776 -1.10034 1.00356 -1.08677 3.10831 -1.05072 3.13890 1.04447 1.04912 -1.04444 -3.13887 3.13134 1.03777 -1.05666 1.12600 -0.97969 -3.06708 -1.01287 -3.11856 1.07724 -3.08726 1.09024 -0.99715 3.13271 1.01331 -1.03180 0.99460 -1.12480 3.11328 -1.01308 -3.13248 1.10560 3.13175 -1.01672 1.00589 -1.02078 1.11393 3.13654 1.00088 3.13559 -1.12499 3.12813 1.00241 -1.03681 0.99784 -1.12788 3.11608 -1.03032 3.12715 1.08793 3.02820 -1.09589 0.96242 -1.12794 1.03116 3.08947 0.89678 3.05588 -1.16899 2.51225 -0.63903 0.33551 -2.81576 -1.67685 1.45506 1.00441 3.10214 -1.08975 -0.90361 1.19412 -2.99777 -3.12630 -1.02857 1.06272 1.10721 -1.00041 -3.08497 3.12928 1.02165 -1.06290 -0.92405 -3.03168 1.16695 1.23457 -2.96546 -0.86571 -0.91226 1.17090 -3.01253 -3.13826 -1.05511 1.04465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000017 0.007908 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.158566e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 2 13 14 14 5 8 9 10 6 18 19 7 20 21 11 22 23 24 25 26 27 28 29 30 31 32 12 33 34 14 35 36 15 16 17 37 38 39 40 41 42 43 44 45 1.5344 1.5111 1.4233 1.241 1.5623 1.5524 1.5533 1.5523 1.5459 1.1112 1.1111 1.5464 1.1084 1.1081 1.5442 1.1102 1.1104 1.1053 1.1066 1.1069 1.1068 1.1065 1.1068 1.1053 1.107 1.1066 1.5461 1.1082 1.1062 1.5264 1.1045 1.1092 1.5401 1.5449 1.5397 1.1037 1.1054 1.1033 1.103 1.1035 1.1047 1.1042 1.1052 1.1029 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 5 8 8 9 4 4 4 6 6 18 5 5 5 7 7 20 6 6 6 11 11 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 7 7 7 12 12 33 11 11 11 14 14 35 1 1 1 15 15 16 2 2 3 13 13 13 37 37 38 13 13 13 40 40 41 13 13 13 43 43 44 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 8 9 10 9 10 10 6 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 15 16 17 16 17 17 3 12 12 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.8799 111.6571 110.7902 107.9722 110.8383 108.8174 109.5343 108.8301 116.7512 108.1473 108.1443 108.5657 108.5399 106.204 112.2659 110.0198 110.0595 108.8889 108.8335 106.5999 112.8171 109.2584 109.217 109.7073 109.3319 106.2982 111.7567 110.5705 111.0106 107.5455 107.9614 107.8332 111.0333 110.9395 111.078 107.878 107.878 107.8908 111.7695 111.0152 110.5403 107.9923 107.5462 107.8142 112.1465 109.6003 110.1469 109.4711 108.829 106.4822 111.9944 111.6823 109.5812 109.8638 106.8164 106.6453 109.7546 99.2377 110.3167 112.2246 112.6411 111.8742 125.5112 107.1522 127.334 110.5685 110.2527 110.467 108.6624 108.3976 108.4287 110.7915 110.7886 109.1533 108.7236 108.8002 108.5303 110.9486 110.1028 110.3233 107.8792 108.5463 108.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 2 2 2 1 1 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 33 33 33 34 34 34 11 11 35 35 36 36 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 13 13 13 14 14 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 15 16 17 3 12 6 18 19 6 18 19 6 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 20 21 7 20 21 7 20 21 11 22 23 11 22 23 11 22 23 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 2 3 2 3 2 3 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 115.378 63.2843 -178.968 -61.4051 -8.1586 171.2961 60.5471 -176.7396 -62.1294 179.617 -57.6698 56.9405 -61.2697 61.4435 176.0537 -65.0945 175.1392 55.4999 176.3467 56.5803 -63.059 57.4838 -62.2826 178.0782 -60.2167 179.8293 59.8296 60.0991 -59.8549 -179.8547 179.4024 59.4485 -60.5513 64.4898 -56.156 -175.7548 -58.0598 -178.7056 61.6956 -176.9149 62.4393 -57.1595 179.4685 58.0356 -59.1414 56.9724 -64.4605 178.3624 -58.0602 -179.4931 63.3298 179.437 -58.2518 57.6351 -58.4848 63.8265 179.7134 57.3471 179.6584 -64.4547 179.2523 57.4529 -59.383 57.1934 -64.606 178.5581 -59.0107 179.1899 62.354 173.5154 -62.7774 55.1663 -64.6113 59.0958 177.0396 51.3969 175.104 -66.9522 143.8996 -36.6587 19.1779 -161.3803 -96.1223 83.3194 57.4021 177.5848 -62.589 -51.927 68.2557 -171.9181 -179.2639 -59.0813 60.745 63.2915 -57.467 -176.9203 179.1639 58.4054 -61.0479 -53.0907 -173.8492 66.6975 70.7153 -169.9318 -49.615 -52.3051 67.0478 -172.6354 -179.8275 -60.4746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:8,9,10,15,16,17,7,11,6,12,5,14,4,13,3,2,1/E:(1,2,3)(4,5,6)/CRV:12.3,15.1/rA:45OOO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s6;s4;s4;s4;s7;s11;s1;s2s3s12;s13;s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417121 0.000000 2.606729 2.299199 0.000000 9.766502 8.508928 7.997382 0.000000 8.509229 7.199221 6.853903 1.552890 0.000000 7.189586 5.949353 5.446719 2.590581 1.533048 0.000000 6.023197 4.708892 4.483742 3.941759 2.532596 1.535448 0.000000 10.068570 8.912856 8.001910 1.539751 2.542629 3.079336 4.479687 0.000000 11.003371 9.688915 9.315136 1.544220 2.506211 3.910036 5.035024 2.509974 0.000000 9.850849 8.640484 8.266402 1.539952 2.542900 3.078904 4.482269 2.517330 2.509981 0.000000 4.688141 3.486590 3.033773 5.121686 3.894389 2.531385 1.533522 5.429099 6.384019 5.430776 0.000000 3.603334 2.313146 2.460368 6.438242 5.062613 3.894264 2.530019 6.815582 7.563911 6.818399 1.533127 0.000000 1.474682 2.369712 3.424227 10.140257 9.004891 7.630630 6.648231 10.474789 11.441519 10.002631 5.267706 4.486821 0.000000 2.317702 1.396532 1.201551 7.620009 6.354690 5.030085 3.861924 7.846634 8.857496 7.875261 2.499372 1.507737 3.249635 0.000000 2.450379 2.827245 4.537144 10.274481 9.120676 7.865914 6.864696 10.818073 11.486804 10.024345 5.676600 4.887219 1.524937 4.009402 0.000000 2.261646 3.576493 4.283281 11.557924 10.423695 9.024567 8.026691 11.801912 12.878796 11.452929 6.605303 5.747029 1.532552 4.376486 2.550533 0.000000 2.458560 2.896459 3.100783 9.364142 8.391052 6.932895 6.205701 9.582542 10.758612 9.125220 4.750689 4.406598 1.523774 3.203418 2.537563 2.546289 0.000000 8.563156 7.197957 7.204809 2.179523 1.106794 2.169215 2.754939 3.493562 2.702220 2.787457 4.180356 5.173050 9.027635 6.541304 8.961623 10.493117 8.529929 0.000000 8.738319 7.426685 6.991717 2.179211 1.106948 2.168974 2.751919 2.785696 2.702911 3.493744 4.178274 5.170239 9.394729 6.516666 9.586108 10.759993 8.873481 1.764014 0.000000 7.150658 5.957376 5.586705 2.832076 2.175685 1.107388 2.177611 3.442043 4.235080 2.717966 2.762510 4.188335 7.378516 5.164127 7.519874 8.813281 6.569430 2.533614 3.088572 0.000000 7.362633 6.235262 5.310888 2.829741 2.175783 1.107780 2.176969 2.715914 4.234059 3.437322 2.762192 4.188155 7.826469 5.135667 8.257874 9.132228 7.012214 3.088908 2.534806 1.767618 0.000000 6.114694 4.723751 5.018438 4.224174 2.762636 2.176878 1.107155 5.076781 5.129157 4.622484 2.178016 2.763789 6.694061 4.178516 6.666797 8.131110 6.406628 2.521340 3.073610 2.541521 3.094083 0.000000 6.361235 5.069964 4.709021 4.221844 2.762894 2.176075 1.107466 4.614291 5.128318 5.077325 2.177175 2.764587 7.184086 4.143378 7.488766 8.475092 6.858496 3.079532 2.518140 3.093941 2.537973 1.766558 0.000000 9.386465 8.313357 7.246095 2.193180 2.834023 2.781624 4.198380 1.094710 3.480544 2.766645 4.870350 6.324560 9.732695 7.201055 10.166191 11.017438 8.755166 3.848148 3.205703 3.022694 2.139646 4.938682 4.451572 0.000000 11.056180 9.925020 8.971761 2.189991 3.504825 4.099388 5.543786 1.094559 2.746201 2.784510 6.452896 7.871179 11.397041 8.860368 11.735039 12.719329 10.434694 4.339450 3.772459 4.306442 3.729726 6.101448 5.707683 1.763009 0.000000 10.196080 9.038054 8.039927 2.191469 2.774870 3.395321 4.566213 1.094387 2.782585 3.483793 5.574264 6.840399 10.743508 7.910380 11.156687 12.026676 9.932473 3.775134 2.565938 4.037812 2.933789 5.231119 4.434391 1.764760 1.764837 0.000000 11.176802 9.856487 9.411729 2.196885 2.760311 4.206114 5.154769 2.767978 1.094129 3.479621 6.560822 7.636973 11.744331 8.971394 11.854728 13.144896 11.130784 3.054736 2.494411 4.770893 4.431395 5.311727 5.009706 3.791577 3.090634 2.591824 0.000000 11.916912 10.629048 10.170827 2.192650 3.478317 4.759107 6.004549 2.761017 1.094670 2.761458 7.279899 8.531798 12.291888 9.773081 12.349202 13.726907 11.525940 3.719596 3.719691 4.960986 4.958975 6.140689 6.138670 3.765749 2.543727 3.138587 1.762112 0.000000 11.040192 9.685188 9.571086 2.197061 2.760786 4.206168 5.156694 3.479622 1.094046 2.767958 6.562122 7.639101 11.452213 8.989321 11.354963 12.926824 10.858086 2.494313 3.056711 4.431034 4.770096 5.012656 5.315030 4.348096 3.761708 3.793793 1.766203 1.762273 0.000000 9.149991 8.017103 7.543824 2.192979 2.835314 2.782462 4.202944 2.764926 3.480236 1.094596 4.873918 6.329517 9.214721 7.234525 9.302698 10.637408 8.244058 3.209580 3.848526 2.144984 3.016992 4.463386 4.939846 2.562757 3.126001 3.774703 4.347697 3.765105 3.792051 0.000000 9.820171 8.567408 8.487419 2.191477 2.774247 3.393033 4.568889 3.483565 2.783273 1.094242 5.575235 6.843405 9.934508 7.957440 9.791698 11.427489 9.156981 2.567182 3.775324 2.931485 4.032160 4.443346 5.233996 3.775452 3.799055 4.345278 3.794204 3.140416 2.592686 1.765298 0.000000 10.852288 9.673384 9.217584 2.189777 3.504772 4.099571 5.546279 2.785055 2.744760 1.094610 6.455111 7.874287 10.950480 8.887462 10.982508 12.386015 10.002863 3.773263 4.339079 3.733242 4.302409 5.715725 6.100993 3.129598 2.604705 3.799074 3.760589 2.542636 3.088622 1.762846 1.764884 0.000000 4.628629 3.501409 3.277679 5.248542 4.190439 2.763860 2.178364 5.642462 6.589036 5.235076 1.107832 2.176134 4.895511 2.759680 5.187411 6.313369 4.201884 4.382455 4.722705 2.531578 3.086263 2.545617 3.096355 5.011162 6.585925 5.987111 6.937396 7.414093 6.709872 4.540305 5.308061 6.229089 0.000000 4.946011 3.952323 2.777940 5.253342 4.195723 2.770452 2.181420 5.237442 6.593691 5.648869 1.110592 2.173123 5.545179 2.702382 6.207135 6.748297 4.864013 4.729835 4.384690 3.094691 2.537056 3.099967 2.542489 4.540281 6.230443 5.310818 6.713051 7.418405 6.943457 5.018750 5.992932 6.592809 1.769791 0.000000 3.715678 2.303129 3.316857 6.644439 5.213407 4.214851 2.791267 7.250467 7.659799 6.934827 2.189508 1.111223 4.513741 2.169833 4.563337 5.852166 4.649407 5.084400 5.384147 4.407370 4.754035 2.563156 3.123255 6.862808 8.301039 7.332269 7.779456 8.659916 7.575243 6.524254 6.782947 8.017554 2.543373 3.103613 0.000000 4.143073 2.975592 2.866871 6.620546 5.185572 4.197210 2.764998 6.917449 7.629821 7.230827 2.188553 1.112240 5.249763 2.134736 5.726161 6.360801 5.294929 5.351278 5.052696 4.738785 4.401699 3.080998 2.534654 6.511323 8.000715 6.765585 7.542743 8.631849 7.746586 6.851067 7.307634 8.282855 3.104616 2.556886 1.770577 0.000000 2.716387 3.208391 5.131903 11.016271 9.783877 8.595673 7.475248 11.607944 12.161876 10.836406 6.360849 5.372973 2.178754 4.539763 1.096645 2.735553 3.492751 9.565838 10.180008 8.326814 9.029624 7.202209 8.004246 11.003732 12.557958 11.891039 12.478796 13.066154 11.982452 10.172944 10.557690 11.823915 5.993740 6.934402 4.944744 6.078852 0.000000 3.415905 3.825665 5.327458 10.717065 9.663905 8.401222 7.539675 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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 1.13270 0.85884 0.98301 0.93925 0.86773 1.34567 1.10382 0.20021 0.42810 0.30789 1.13266 0.85883 0.98283 0.91357 0.87567 1.16929 1.29571 0.13931 0.34997 0.46306 1.13246 0.85919 0.97668 0.82963 1.28966 1.08714 1.03354 0.41391 0.19874 0.36239 1.17438 0.81406 0.72697 0.46383 0.85784 0.85401 0.85375 -0.01741 -0.04554 -0.03448 1.17431 0.81413 0.72331 0.63823 0.86540 0.89398 0.89619 0.04789 0.18573 0.18756 1.17426 0.81418 0.72192 0.62437 0.86887 0.90025 0.89926 0.05619 0.17482 0.17825 1.17428 0.81419 0.72315 0.62052 0.86541 0.89718 0.90040 0.04262 0.16920 0.16735 1.17424 0.81425 0.72597 0.69887 0.92297 0.87689 0.91987 0.23481 0.14627 0.23584 1.17425 0.81421 0.72677 0.69500 0.88699 0.90924 0.91901 0.17553 0.21211 0.23220 1.17424 0.81425 0.72603 0.69855 0.92266 0.92136 0.87555 0.23173 0.23956 0.14694 1.17428 0.81423 0.72396 0.61880 0.85781 0.91056 0.89541 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2.567647 1.546418 0.000000 10.444005 9.218276 8.058198 1.552352 2.563673 3.151685 4.567081 0.000000 11.349939 9.943283 9.335440 1.553327 2.520190 3.957474 5.079612 2.525505 0.000000 10.349486 9.037209 8.336278 1.552269 2.564347 3.159604 4.565153 2.535899 2.525636 0.000000 4.942510 3.664959 2.987918 5.220098 3.950132 2.574518 1.544226 5.556082 6.462204 5.564976 0.000000 3.771616 2.374225 2.483426 6.541554 5.131800 3.949691 2.564231 6.956174 7.639990 6.951484 1.546134 0.000000 1.511085 2.477566 3.704269 10.759721 9.515564 8.158218 7.046564 11.125904 12.003236 10.746820 5.678620 4.695488 0.000000 2.447882 1.423293 1.240994 7.763662 6.452452 5.119620 3.919309 8.017604 8.971926 8.071035 2.547161 1.526370 3.451224 0.000000 2.495669 2.950951 4.831313 11.137261 9.837904 8.608523 7.414724 11.696251 12.272675 11.076504 6.235738 5.137145 1.540079 4.231114 0.000000 2.328027 3.734713 4.531397 12.084069 10.860509 9.462707 8.373708 12.334536 13.362855 12.101478 6.948051 5.968091 1.544931 4.578378 2.560967 0.000000 2.503924 2.940883 3.476528 10.017644 8.917982 7.490103 6.607330 10.343831 11.349641 9.843886 5.183053 4.595776 1.539685 3.422410 2.562835 2.555369 0.000000 8.900516 7.436451 7.200421 2.181065 1.111178 2.172176 2.773574 3.511382 2.707494 2.794585 4.219435 5.220576 9.511259 6.626731 9.659518 10.928668 8.964765 0.000000 8.984474 7.596948 6.983222 2.180980 1.111116 2.171792 2.781835 2.799432 2.701245 3.511419 4.218861 5.231099 9.819241 6.588302 10.164821 11.117363 9.359014 1.777182 0.000000 7.537236 6.255271 5.553615 2.898646 2.188980 1.108432 2.174823 3.517285 4.301475 2.821084 2.799242 4.231254 7.986381 5.262101 8.406666 9.322360 7.154980 2.538263 3.095290 0.000000 7.626370 6.434324 5.261667 2.907375 2.189241 1.108100 2.173856 2.821074 4.302540 3.543764 2.789253 4.232172 8.342498 5.203719 8.973142 9.535042 7.637555 3.095513 2.530589 1.777160 0.000000 6.416761 4.925697 5.013613 4.268962 2.794453 2.180950 1.110222 5.146784 5.159686 4.680601 2.184832 2.789020 7.073553 4.240577 7.209682 8.493637 6.698206 2.538235 3.110477 2.527472 3.090494 0.000000 6.529249 5.158541 4.697514 4.270243 2.788988 2.180575 1.110440 4.695594 5.153663 5.145707 2.180142 2.797672 7.481382 4.176389 7.869734 8.735034 7.219966 3.088777 2.541154 3.091113 2.530257 1.776971 0.000000 9.808154 8.671005 7.336537 2.214392 2.873614 2.879502 4.321917 1.105318 3.506437 2.781234 5.037376 6.511162 10.444797 7.418325 11.113957 11.598096 9.588989 3.883153 3.248321 3.106599 2.283103 5.039758 4.577695 0.000000 11.478437 10.271595 9.063347 2.200318 3.528565 4.190655 5.645353 1.106565 2.742529 2.802881 6.607367 8.034498 12.116225 9.065546 12.697228 13.315621 11.269937 4.353731 3.783852 4.410630 3.863973 6.178864 5.798260 1.784281 0.000000 10.476790 9.260167 8.060483 2.206176 2.785727 3.437598 4.626389 1.106908 2.802960 3.510242 5.662859 6.947516 11.292259 8.031415 11.890341 12.459593 10.629808 3.788724 2.565626 4.084542 2.995275 5.282792 4.490175 1.789291 1.788841 0.000000 11.443126 10.040814 9.404775 2.207213 2.769150 4.234793 5.181028 2.778774 1.106760 3.503010 6.611558 7.688146 12.219498 9.046412 12.513569 13.543998 11.673245 3.064095 2.481162 4.818989 4.473621 5.332656 5.014824 3.817330 3.084730 2.599494 0.000000 12.300841 10.919461 10.212001 2.205857 3.501039 4.823234 6.066109 2.775243 1.106540 2.772090 7.380943 8.629846 12.913717 9.914636 13.215206 14.261854 12.183710 3.732445 3.729187 5.045452 5.050697 6.184013 6.181978 3.783379 2.529556 3.167169 1.789211 0.000000 11.379060 9.920374 9.571821 2.207805 2.766594 4.236987 5.176298 3.503332 1.106793 2.783404 6.614048 7.681454 11.974752 9.076727 12.105660 13.392027 11.361906 2.484912 3.049966 4.483285 4.821794 5.016024 5.313178 4.380134 3.771240 3.820146 1.789416 1.789384 0.000000 9.699317 8.468359 7.639618 2.214453 2.869638 2.882728 4.312991 2.785980 3.506842 1.105282 5.040863 6.498975 10.027611 7.470319 10.442981 11.340184 9.033626 3.233648 3.882917 2.268996 3.139541 4.547775 5.038216 2.573771 3.153745 3.803667 4.379828 3.783796 3.819081 0.000000 10.324667 8.957716 8.545156 2.206222 2.791837 3.458807 4.632329 3.510501 2.798020 1.106990 5.688236 6.949668 10.651140 8.133940 10.828926 12.070054 9.787688 2.565235 3.789757 3.021808 4.119731 4.481610 5.280954 3.802970 3.824193 4.376124 3.818144 3.154632 2.598691 1.789679 0.000000 11.386672 10.101910 9.314483 2.199880 3.529193 4.194130 5.642183 2.797521 2.746947 1.106592 6.611989 8.028096 11.755031 9.111001 12.108779 13.089564 10.794669 3.783603 4.353412 3.857475 4.430588 5.784245 6.178261 3.138779 2.609194 3.822433 3.772282 2.530501 3.098245 1.784282 1.788714 0.000000 4.991332 3.785879 3.215556 5.349209 4.244449 2.801641 2.181981 5.762441 6.677895 5.377236 1.108249 2.181989 5.438151 2.830697 5.968442 6.761677 4.692079 4.425819 4.761510 2.569149 3.107029 2.548009 3.096848 5.158535 6.739268 6.068662 6.999518 7.525686 6.777639 4.711538 5.435426 6.399282 0.000000 5.115156 4.061891 2.688597 5.372717 4.256938 2.824476 2.187465 5.391905 6.690490 5.811535 1.106192 2.172139 5.942783 2.715662 6.731115 7.047141 5.402876 4.772465 4.422428 3.151125 2.584267 3.103118 2.534493 4.742169 6.421734 5.418158 6.775080 7.544099 7.013507 5.215543 6.131036 6.784156 1.774124 0.000000 3.908294 2.376750 3.322758 6.770581 5.319876 4.292420 2.861670 7.406859 7.767438 7.075868 2.207346 1.104522 4.642726 2.166903 4.747959 6.044779 4.629608 5.174388 5.494379 4.458634 4.813749 2.636277 3.205478 7.053411 8.472952 7.465286 7.872465 8.783125 7.650430 6.692155 6.899277 8.175086 2.538271 3.103674 0.000000 4.190086 2.902462 2.935406 6.691754 5.223321 4.226694 2.771346 7.038670 7.665118 7.328850 2.184118 1.109200 5.341998 2.130668 5.773250 6.490457 5.459183 5.359698 5.084826 4.756246 4.430365 3.071962 2.544251 6.689377 8.140843 6.856724 7.553469 8.690512 7.741564 6.991295 7.372131 8.398764 3.097828 2.550831 1.775433 0.000000 2.730120 3.328539 5.342165 11.809380 10.442523 9.267466 7.972764 12.373035 12.884691 11.850207 6.851973 5.591611 2.187327 4.708134 1.103713 2.757101 3.518089 10.246761 10.676737 9.165312 9.632757 7.749832 8.303837 11.832205 13.403937 12.490454 13.052740 13.864966 12.701939 11.268910 11.593528 12.906070 6.728094 7.336091 5.189034 6.051338 0.000000 3.459345 3.955255 5.667476 11.756938 10.522573 9.285123 8.183413 12.348384 12.912932 11.566335 7.005343 6.037546 2.184601 5.146706 1.105435 2.882266 2.812098 10.309668 10.933269 8.971661 9.673309 7.937767 8.729867 11.740308 13.313348 12.619194 13.227058 13.820570 12.715240 10.895616 11.279208 12.566441 6.598192 7.515131 5.609572 6.757923 1.794714 0.000000 2.770278 2.602894 4.693465 10.297719 8.982438 7.829906 6.620245 10.955089 11.376148 10.230090 5.571524 4.489254 2.185711 3.871905 1.103278 3.513126 2.827597 8.728376 9.330311 7.622593 8.295012 6.305407 7.109758 10.438511 11.957171 11.167538 11.632669 12.328664 11.153451 9.656100 9.920988 11.274290 5.293837 6.209726 3.926393 5.172216 1.789984 1.791731 0.000000 2.579440 4.009964 4.194209 11.983991 10.818721 9.369664 8.366857 12.096630 13.315481 12.035135 6.878431 6.028415 2.193887 4.537953 3.518646 1.102984 2.763292 10.998123 11.053439 9.255367 9.314314 8.628047 8.700277 11.302974 13.055679 12.198174 13.476677 14.182421 13.435330 11.230573 12.103978 12.992461 6.724145 6.804611 6.298181 6.518457 3.780158 3.876044 4.353653 0.000000 2.526397 3.981973 5.004691 12.637145 11.340353 9.997513 8.801125 12.905518 13.855730 12.753100 7.438409 6.293589 2.194267 4.954903 2.810994 1.103537 3.512623 11.383940 11.510728 9.951290 10.086852 8.891086 9.050606 12.217880 13.919723 12.955724 13.967440 14.795539 13.865078 12.047943 12.703766 13.770764 7.383484 7.555615 6.334927 6.660824 2.553277 3.261653 3.783987 1.793266 0.000000 3.323271 4.605163 5.439013 12.760577 11.582568 10.175342 9.146990 13.048130 14.058927 12.663898 7.722907 6.821580 2.174178 5.477422 2.807258 1.104687 2.847157 11.611901 11.914038 9.936457 10.280888 9.213597 9.592530 12.289533 14.000749 13.242796 14.304752 14.932857 14.056380 11.868849 12.594008 13.628442 7.411513 7.863919 6.816384 7.430529 3.079270 2.685663 3.840877 1.795062 1.792478 0.000000 2.855477 2.681653 3.377716 9.110375 8.010438 6.626213 5.763420 9.540996 10.412225 8.892575 4.427730 3.946079 2.192199 3.066524 2.771062 3.518029 1.104248 7.991239 8.506970 6.238680 6.881228 5.764522 6.462476 8.837251 10.466240 9.872061 10.775175 11.248910 10.374151 8.116293 8.776729 9.856740 3.833208 4.812170 3.853703 4.921106 3.798742 3.081310 2.586328 3.791329 4.360519 3.842141 0.000000 3.457721 3.984752 4.529971 10.743509 9.716421 8.294861 7.505518 11.094184 12.091146 10.437473 6.115393 5.623588 2.182189 4.513488 2.873895 2.809252 1.105234 9.728331 10.233156 7.850387 8.463442 7.545482 8.189863 10.314604 11.975635 11.454374 12.483970 12.885730 12.075835 9.588707 10.345834 11.346876 5.503268 6.352247 5.580118 6.526023 3.861729 2.680431 3.274631 3.090877 3.841012 2.654676 1.786138 0.000000 2.677385 3.200235 2.935685 9.828891 8.791147 7.298896 6.514754 9.991996 11.221773 9.707895 5.006277 4.580437 2.183264 3.273871 3.512016 2.806602 1.102915 8.974414 9.199036 7.006258 7.287442 6.786585 7.085703 9.168046 10.899372 10.247474 11.516001 12.022993 11.341417 8.847830 9.776154 10.626709 4.570099 5.000032 4.869079 5.392809 4.348534 3.845950 3.795822 2.561718 3.787931 3.235454 1.791797 1.797401 0.000000 1.3220564 0.1020183 0.1013514 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= 218 218 218 218 218 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 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= 9859 LenP2D= 30460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.55D-03 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= 215 215 215 215 215 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -774.322593964850 -774.338562250474 -0.015968285624 -774.655872136102 -0.317309885628 -773.520033550924 1.135838585177 -774.764123930658 -1.244090379734 -774.863783768538 -0.099659837880 -774.867029448810 -0.003245680272 -774.867707473909 -0.000678025099 -774.867779581062 -0.000072107152 -774.867783283236 -0.000003702175 -774.867855613026 -0.000072329789 -774.867855810176 -0.000000197150 -774.867855758900 0.000000051276 -774.867855903507 -0.000000144607 -774.867855918877 -0.000000015370 -774.867855919392 -0.000000000515 -774.867855919423 -0.000000000031 -774.867855919451 -0.000000000029 -774.867855919 18 7.718166393423e+02 -4.292686849675e+03 1.502738344241e+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. 4.33805698e-01 5.88980962e-01 7.31960486e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044500936 -0.012343033 -0.015047616 0.032035573 0.031831046 0.000108917 -0.005633050 -0.063317931 -0.004864251 0.004277466 0.004134418 -0.002591850 0.002924382 -0.002115981 0.002578035 0.000614805 0.001797691 -0.001821120 -0.000353635 -0.003436924 0.003565144 -0.001129367 -0.000459096 0.000597474 0.000001502 -0.001868562 0.001522791 -0.000828916 -0.000930663 -0.000000748 0.002349928 -0.004029764 -0.002488446 0.004625205 0.004498592 -0.004526134 -0.012270456 -0.001794757 0.005858199 0.021794086 0.051673882 -0.004612255 0.000257814 0.007631270 -0.000426954 -0.006273820 -0.003722740 0.002103187 0.004974720 -0.010750255 -0.000232105 -0.000570760 0.002159660 0.001668471 0.000469133 -0.001478834 -0.002125450 -0.001651567 0.001432170 -0.000469716 -0.001386397 0.000493946 -0.001708898 -0.000325643 0.001502096 0.001354212 0.000119374 -0.001356415 -0.001381481 -0.004889982 -0.004028108 0.002343560 0.006263809 -0.001699970 0.004318423 0.001297617 -0.000302303 -0.008174710 0.000602936 -0.001161989 -0.008273062 0.005953271 -0.003174891 0.004500218 -0.002045409 0.008065334 0.001720399 -0.005087455 -0.004019384 0.002379701 -0.001223913 0.008222217 0.000984465 0.006494819 -0.002739201 0.003163645 0.000090865 0.001499162 0.000417628 0.000060574 0.002260876 -0.000554528 -0.002112872 -0.005039487 0.000618325 0.000473754 -0.002396231 0.002537657 -0.004532346 0.001614905 -0.003284875 -0.002231389 -0.002182272 0.006639524 0.004554232 0.000142860 0.000961498 0.002035107 -0.003990731 -0.000330088 -0.000070015 0.004255792 -0.001786817 -0.002829306 0.000310462 0.006258599 0.005253040 0.004529268 0.002695706 -0.004831003 0.000345455 0.005912971 -0.002745777 -0.000061579 -0.000107646 0.063317931 0.009899590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.884290264439 -774.884397038862 -0.000106774423 -774.884560108493 -0.000163069631 -774.884554697840 0.000005410654 -774.884560974394 -0.000006276554 -774.884561062210 -0.000000087816 -774.884561149936 -0.000000087726 -774.884561166227 -0.000000016291 -774.884561166807 -0.000000000580 -774.884561166851 -0.000000000044 -774.884561166872 -0.000000000021 -774.884561167 11 7.708511511409e+02 -4.228888472074e+03 1.471548263439e+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 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 -18.836868 -18.812535 -18.762855 -10.026936 -9.967289 -9.918035 -9.908033 -9.899392 -9.893788 -9.892501 -9.887534 -9.886783 -9.886372 -9.885457 -9.876389 -9.876331 -9.875794 -1.023098 -0.956193 -0.858289 -0.744701 -0.730741 -0.714521 -0.682675 -0.630576 -0.625452 -0.621308 -0.609222 -0.608911 -0.561099 -0.522956 -0.517633 -0.476640 -0.467086 -0.443428 -0.433398 -0.427549 -0.412673 -0.405053 -0.400695 -0.395930 -0.390495 -0.384912 -0.381055 -0.368545 -0.359260 -0.352942 -0.348104 -0.342034 -0.337723 -0.332970 -0.324529 -0.323900 -0.320807 -0.314210 -0.312053 -0.307669 -0.302188 -0.296951 -0.295351 -0.291630 -0.281098 -0.269303 -0.266522 -0.260277 -0.259741 -0.229172 -0.217896 -0.076933 -0.043962 0.069861 0.075175 0.079377 0.082249 0.094453 0.107020 0.115204 0.117893 0.119309 0.120541 0.121573 0.125086 0.126042 0.128949 0.134132 0.140079 0.152470 0.155094 0.159822 0.161546 0.163849 0.167875 0.170440 0.171505 0.173666 0.182937 0.186059 0.187364 0.191503 0.194875 0.196910 0.200138 0.204440 0.207388 0.210892 0.218245 0.222646 0.235845 0.243000 0.246248 0.255420 0.256579 0.263107 0.271689 0.275884 0.277844 0.283029 0.291893 0.294475 0.300301 0.307757 0.312972 0.316642 0.321517 0.329591 0.352485 0.362363 0.364279 0.366412 0.368562 0.375845 0.376908 0.387098 0.391000 0.397804 0.407294 0.411986 0.419181 0.429446 0.440057 0.444783 0.459881 0.484698 0.494645 0.497973 0.500893 0.505656 0.517789 0.534862 0.542892 0.555434 0.574262 0.594170 0.608872 0.660286 0.695344 0.720471 0.731179 0.755723 0.780516 0.812555 0.822467 0.832209 0.853928 0.868341 0.882188 0.901854 0.921454 0.952852 0.954202 0.958119 0.958717 0.973049 0.975917 1.001720 1.005997 1.021002 1.035469 1.040833 1.050641 1.058765 1.070360 1.081523 1.090472 1.099133 1.116836 1.135055 1.136576 1.141780 1.145990 1.161888 1.180752 1.185102 1.190406 1.199761 1.224147 1.251292 1.257297 1.275377 1.281049 1.288081 1.301578 1.309822 1.322521 1.408653 1.527776 1.648277 1.673207 1.745558 22.404230 22.464798 22.499283 22.555309 22.605478 22.626916 22.629299 22.642227 22.644611 22.649154 22.653585 22.675439 22.687155 22.702267 41.468124 41.493684 41.542002 29.116164 29.117973 29.116809 15.956397 15.961685 15.955992 15.961445 15.958023 15.958026 15.955716 15.957686 15.955970 15.955875 15.957692 15.956411 15.956831 15.956737 2.527249 2.753904 2.659138 1.314137 1.397531 1.628885 1.475509 1.382773 1.350387 1.491291 1.325698 1.325702 1.566785 1.522302 1.458765 1.871205 1.326187 1.355141 1.402300 1.249297 1.462793 1.047305 1.141490 1.077578 1.101918 1.157428 1.269155 1.295771 1.240570 1.322339 1.102483 1.241782 1.288193 1.232465 1.193430 1.250827 1.314044 1.422119 1.069302 1.295441 1.323695 1.251934 1.185248 1.562663 1.101666 1.198047 1.288411 2.426734 1.477000 2.450812 2.493317 3.420149 2.334417 1.263279 1.645845 1.440207 1.015069 1.087672 1.086133 1.081254 1.116300 1.176036 1.253692 1.725433 1.339270 1.072065 1.138464 1.227781 0.986807 1.113457 1.219170 1.067687 1.147553 0.863342 0.897589 1.090967 0.931320 1.236516 1.201150 1.266282 1.085152 1.246939 1.193024 1.292817 1.428301 1.264871 1.467706 1.371690 1.323343 1.400991 1.375019 1.487533 1.517676 1.464869 1.546059 1.532450 1.361031 1.412696 1.282709 1.600811 1.291732 1.057088 1.132852 1.381643 1.580897 1.477803 1.251835 1.319298 1.667870 2.045626 1.923282 1.348862 2.007626 1.960175 2.225652 2.601623 0.961619 2.052896 1.784033 2.006543 1.974419 2.618439 2.147945 1.884478 2.255420 2.252758 1.778812 1.956587 2.462398 2.821763 2.175695 2.186515 1.942989 2.084754 1.877335 2.085713 1.546001 2.397034 2.313772 2.379455 2.253955 2.502781 2.524122 2.676411 2.875163 2.620963 2.780813 2.851207 2.999993 2.970287 2.706799 3.038767 3.004679 3.179462 3.183562 3.135708 2.968431 3.032419 2.545267 2.853086 3.011036 2.749648 2.689395 2.693680 2.683317 2.660711 2.669431 2.601834 2.770223 2.593911 2.592381 2.616578 2.641327 2.659973 2.689105 2.636804 2.784048 2.746292 2.656856 2.715552 2.859484 2.931081 2.779028 2.710392 2.867228 2.816586 2.712800 2.895923 2.891889 5.309135 5.015628 5.130679 57.407865 57.417644 57.413106 57.411593 57.407149 57.395085 57.386071 57.386003 57.398112 57.398374 57.391383 57.386491 57.380483 57.373461 105.851076 105.838426 105.842744 7.708511511409D+02 PT3384.300S Tue Oct 3 15:50:53 2017 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.167212 -0.180906 -0.183336 0.352598 -0.426726 -0.412376 -0.374311 -0.749987 -0.745321 -0.750875 -0.388359 -0.521369 0.379006 0.244969 -0.725150 -0.743972 -0.764720 0.198094 0.198759 0.209863 0.212546 0.198532 0.196731 0.218954 0.213262 0.214314 0.214056 0.213902 0.213593 0.218650 0.213621 0.213577 0.203150 0.229024 0.242972 0.234631 0.230743 0.214869 0.238693 0.242773 0.240763 0.211343 0.216953 0.228904 0.274773 0.00000 -9.91803 -9.90803 -9.89939 -9.89379 -9.89250 -9.88753 -9.88678 -9.88637 -9.88546 -9.87639 -9.87633 -9.87579 -1.02310 -0.95619 -0.85829 -0.74470 -0.73074 -0.71452 -0.68268 -0.63058 -0.62545 -0.62131 -0.60922 -0.60891 -0.56110 -0.52296 -0.51763 -0.47664 -0.46709 -0.44343 -0.43340 -0.42755 -0.41267 -0.40505 -0.40070 -0.39593 -0.39050 -0.38491 -0.38105 -0.36855 -0.35926 -0.35294 -0.34810 -0.34203 -0.33772 -0.33297 -0.32453 -0.32390 -0.32081 -0.31421 -0.31205 -0.30767 -0.30219 -0.29695 -0.29535 -0.29163 -0.28110 -0.26930 -0.26652 -0.26028 -0.25974 -0.22917 -0.21790 -0.07693 -0.04396 0.06986 0.07517 0.07938 0.08225 0.09445 0.10702 0.11520 0.11789 0.11931 0.12054 0.12157 0.12509 0.12604 0.12895 0.13413 0.14008 0.15247 0.15509 0.15982 0.16155 0.16385 0.16787 0.17044 0.17150 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-0.12325 0.02375 -0.00749 0.00363 0.01008 -0.00710 0.00071 -0.00533 -0.01810 0.01064 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13286 0.85874 0.99429 0.94810 0.83700 1.29530 1.11560 0.22174 0.42524 0.34051 1.13279 0.85877 0.98962 0.92710 0.85798 1.13186 1.29258 0.17691 0.36181 0.47433 1.13255 0.85912 0.98079 0.84781 1.30444 1.05450 1.01436 0.43913 0.20366 0.37027 1.17442 0.81406 0.72615 0.47904 0.85150 0.84895 0.84853 -0.00457 -0.03619 -0.03189 1.17434 0.81414 0.72315 0.64318 0.85803 0.88683 0.89880 0.04239 0.17101 0.19211 1.17429 0.81419 0.72184 0.63046 0.85944 0.89477 0.90388 0.05472 0.16781 0.18896 1.17430 0.81421 0.72271 0.62579 0.85834 0.89077 0.90318 0.04131 0.15964 0.17446 1.17427 0.81428 0.72453 0.70686 0.91532 0.87379 0.90958 0.23316 0.15333 0.22712 1.17429 0.81424 0.72530 0.70378 0.88343 0.89940 0.91193 0.17921 0.20326 0.22911 1.17428 0.81427 0.72459 0.70629 0.91644 0.91505 0.86693 0.23256 0.23893 0.14287 1.17429 0.81425 0.72381 0.62354 0.84561 0.90538 0.90635 0.05608 0.15379 0.17824 1.17425 0.81417 0.72680 0.65830 0.84664 0.91069 0.92486 0.08237 0.16702 0.21017 1.17460 0.81395 0.75949 0.43700 0.82657 0.90214 0.74050 -0.00032 0.02120 0.00028 1.17470 0.81386 0.81030 0.26922 0.85232 0.85483 0.71311 0.04682 0.04824 0.16157 1.17424 0.81431 0.72714 0.68567 0.93015 0.86302 0.92334 0.23246 0.12804 0.20918 1.17424 0.81427 0.72652 0.70553 0.86756 0.92016 0.92692 0.15246 0.21033 0.20986 1.17423 0.81431 0.72647 0.69215 0.90796 0.92203 0.88838 0.18653 0.21670 0.17753 0.51382 0.29590 0.51376 0.29433 0.51519 0.27951 0.51511 0.27544 0.51385 0.29327 0.51329 0.29556 0.51262 0.27063 0.51090 0.28124 0.51112 0.27998 0.51127 0.27926 0.51110 0.27937 0.51130 0.27991 0.51269 0.27178 0.51117 0.28091 0.51087 0.28077 0.51324 0.28338 0.51104 0.25689 0.50900 0.24721 0.50528 0.25128 0.50935 0.26346 0.50845 0.28797 0.50887 0.25446 0.50833 0.24914 0.50838 0.25576 0.50695 0.28447 0.51021 0.26971 0.50879 0.27846 0.50720 0.24087 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.169381 -0.203749 -0.206632 0.329993 -0.403991 -0.410355 -0.364722 -0.732248 -0.723934 -0.732223 -0.381346 -0.515280 0.324606 0.255027 -0.687549 -0.707830 -0.706290 0.190279 0.191907 0.205303 0.209458 0.192881 0.191152 0.216752 0.207855 0.208899 0.209470 0.209527 0.208785 0.215530 0.207916 0.208357 0.203376 0.232068 0.243783 0.243433 0.227193 0.203579 0.236676 0.242523 0.235852 0.208576 0.220089 0.212750 0.251935 0.00000 1.81722818e-01 7.41687693e-01 7.76416691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4619 1.8852 1.9735 2.7680 -97.2669 -111.6935 -108.3622 -3.3612 -10.8260 -2.1258 8.5073 -5.9193 -2.5880 -3.3612 -10.8260 -2.1258 -137.9213 -26.0295 53.1175 -7.1318 -10.1511 65.2060 -5.2208 -7.7830 26.6500 4.4054 -12508.9888 -641.8012 -731.3737 -9.3311 -347.7687 66.3932 -0.9969 -247.7242 -2.7470 -2347.5681 -2343.8610 -240.5007 -11.1606 -69.4894 10.2458 0 -774.8845612 3.222E-9 2.938E-5 6.324952,-4.4008421,-1.9241099,-2.4989986,-8.0488949,-1.5804757 C01 [X(C14H28O3)] 0.1817228 0.7416877 0.7764167 @ -0.000107088 -0.000045792 -0.000027062 0.000162562 0.000050522 -0.000009633 0.000048593 0.000133101 0.000016321 -0.000013361 -0.000000007 -0.000001813 0.000018176 0.000001722 0.000017635 -0.000017593 0.000008511 -0.000012403 -0.000007270 -0.000014038 0.000003199 0.000003081 0.000008904 0.000001447 -0.000004296 0.000001793 0.000007230 0.000010389 0.000000630 -0.000003244 0.000034159 0.000003387 0.000001674 -0.000036631 -0.000018039 -0.000002794 -0.000042535 0.000003167 0.000050182 -0.000083406 -0.000135266 -0.000025275 -0.000011310 -0.000066109 0.000012075 0.000070153 -0.000023183 0.000014037 -0.000050743 0.000009071 -0.000007285 -0.000001450 0.000006237 -0.000001911 -0.000000870 0.000000758 -0.000002308 -0.000000033 0.000005917 -0.000004237 0.000004869 -0.000009647 0.000000890 0.000001580 0.000001434 -0.000001016 0.000000815 -0.000000806 -0.000001954 -0.000008720 -0.000001650 0.000002825 0.000004018 -0.000001666 0.000004379 0.000000970 -0.000000718 -0.000003535 -0.000000550 -0.000000826 -0.000011575 0.000005177 -0.000002245 0.000000415 0.000000359 0.000007032 -0.000000452 0.000001035 -0.000000709 0.000006407 -0.000004822 0.000009657 0.000005999 0.000004096 0.000001897 0.000003912 -0.000004409 -0.000000312 0.000002143 -0.000000505 -0.000004616 0.000002019 0.000013509 0.000008946 -0.000005048 0.000002803 0.000018995 0.000005140 -0.000009445 0.000017130 -0.000002198 0.000011243 0.000011753 -0.000001045 0.000015718 0.000009967 -0.000022441 -0.000005377 -0.000000748 -0.000003043 -0.000010292 0.000003457 -0.000018697 -0.000016816 0.000019630 -0.000004643 0.000010525 0.000001393 -0.000001879 0.000008189 -0.000009856 0.000008917 0.000005508 -0.000008775 0.000008643 216.1479999999999 AuxInfo=1/0/N:8,9,10,15,16,17,7,11,6,12,5,14,4,13,3,2,1/E:(1,2,3)(4,5,6)/CRV:12.3,15.1/rA:45OOO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s6;s4;s4;s4;s7;s11;s1;s2s3s12;s13;s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000117856 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:8,9,10,15,16,17,7,11,6,12,5,14,4,13,3,2,1/E:(1,2,3)(4,5,6)/CRV:12.3,15.1/rA:45OOO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s6;s4;s4;s4;s7;s11;s1;s2s3s12;s13;s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12869.inp" -scrdir="/scratch/" chk=000117856-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 000117856 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000245 0.000064 0.074591 0.025760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.545041e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.6045177785 226 520 226 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 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 0 216.1479999999999 AuxInfo=1/0/N:8,9,10,15,16,17,7,11,6,12,5,14,4,13,3,2,1/E:(1,2,3)(4,5,6)/CRV:12.3,15.1/rA:45OOO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s6;s4;s4;s4;s7;s11;s1;s2s3s12;s13;s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534410 0.000000 2.747453 2.370185 0.000000 10.152774 8.808022 8.030760 0.000000 8.832008 7.437079 6.852634 1.562341 0.000000 7.510734 6.191019 5.424102 2.646688 1.545894 0.000000 6.283877 4.885645 4.462062 4.003133 2.567648 1.546418 0.000000 10.444005 9.218276 8.058198 1.552352 2.563672 3.151685 4.567081 0.000000 11.349939 9.943283 9.335440 1.553327 2.520189 3.957474 5.079613 2.525505 0.000000 10.349486 9.037208 8.336278 1.552268 2.564346 3.159604 4.565153 2.535899 2.525636 0.000000 4.942510 3.664958 2.987918 5.220098 3.950133 2.574518 1.544225 5.556083 6.462204 5.564976 0.000000 3.771616 2.374225 2.483427 6.541553 5.131800 3.949690 2.564230 6.956173 7.639990 6.951483 1.546133 0.000000 1.511085 2.477566 3.704269 10.759721 9.515565 8.158217 7.046564 11.125904 12.003236 10.746820 5.678619 4.695488 0.000000 2.447883 1.423294 1.240993 7.763661 6.452452 5.119619 3.919308 8.017604 8.971926 8.071035 2.547160 1.526370 3.451225 0.000000 2.495669 2.950952 4.831313 11.137261 9.837905 8.608523 7.414724 11.696251 12.272675 11.076505 6.235737 5.137145 1.540079 4.231114 0.000000 2.328027 3.734713 4.531397 12.084068 10.860510 9.462706 8.373708 12.334536 13.362855 12.101478 6.948050 5.968091 1.544931 4.578379 2.560967 0.000000 2.503924 2.940882 3.476528 10.017643 8.917982 7.490102 6.607329 10.343830 11.349641 9.843886 5.183052 4.595776 1.539685 3.422410 2.562835 2.555369 0.000000 8.900517 7.436451 7.200421 2.181064 1.111178 2.172176 2.773575 3.511381 2.707494 2.794585 4.219436 5.220575 9.511259 6.626731 9.659519 10.928668 8.964765 0.000000 8.984474 7.596948 6.983222 2.180980 1.111116 2.171793 2.781836 2.799431 2.701245 3.511418 4.218862 5.231099 9.819241 6.588302 10.164822 11.117364 9.359014 1.777181 0.000000 7.537235 6.255270 5.553614 2.898646 2.188981 1.108431 2.174823 3.517285 4.301475 2.821085 2.799241 4.231253 7.986380 5.262100 8.406666 9.322359 7.154980 2.538263 3.095289 0.000000 7.626371 6.434323 5.261667 2.907375 2.189241 1.108099 2.173856 2.821074 4.302540 3.543764 2.789254 4.232171 8.342498 5.203719 8.973143 9.535043 7.637555 3.095512 2.530588 1.777160 0.000000 6.416762 4.925697 5.013613 4.268961 2.794453 2.180950 1.110223 5.146784 5.159686 4.680601 2.184832 2.789020 7.073553 4.240578 7.209683 8.493637 6.698206 2.538235 3.110477 2.527471 3.090494 0.000000 6.529250 5.158541 4.697515 4.270243 2.788988 2.180574 1.110439 4.695594 5.153663 5.145706 2.180143 2.797672 7.481382 4.176389 7.869735 8.735035 7.219966 3.088777 2.541155 3.091112 2.530256 1.776971 0.000000 9.808154 8.671005 7.336538 2.214393 2.873615 2.879502 4.321917 1.105319 3.506437 2.781234 5.037377 6.511161 10.444798 7.418325 11.113958 11.598096 9.588990 3.883154 3.248320 3.106600 2.283103 5.039759 4.577696 0.000000 11.478437 10.271595 9.063347 2.200318 3.528565 4.190655 5.645353 1.106565 2.742529 2.802880 6.607368 8.034497 12.116225 9.065546 12.697229 13.315621 11.269937 4.353730 3.783851 4.410630 3.863973 6.178864 5.798260 1.784281 0.000000 10.476790 9.260167 8.060483 2.206177 2.785727 3.437599 4.626389 1.106909 2.802960 3.510242 5.662859 6.947515 11.292259 8.031415 11.890341 12.459593 10.629808 3.788724 2.565625 4.084543 2.995275 5.282792 4.490175 1.789291 1.788842 0.000000 11.443127 10.040814 9.404775 2.207213 2.769150 4.234794 5.181028 2.778774 1.106760 3.503009 6.611559 7.688145 12.219498 9.046412 12.513569 13.543998 11.673245 3.064095 2.481162 4.818990 4.473620 5.332656 5.014823 3.817330 3.084729 2.599494 0.000000 12.300841 10.919460 10.212000 2.205857 3.501039 4.823234 6.066109 2.775243 1.106540 2.772089 7.380943 8.629845 12.913716 9.914636 13.215206 14.261853 12.183710 3.732445 3.729186 5.045452 5.050696 6.184013 6.181977 3.783379 2.529555 3.167168 1.789210 0.000000 11.379060 9.920373 9.571821 2.207805 2.766593 4.236987 5.176298 3.503332 1.106793 2.783403 6.614048 7.681453 11.974751 9.076727 12.105660 13.392027 11.361905 2.484912 3.049965 4.483285 4.821793 5.016024 5.313177 4.380134 3.771239 3.820146 1.789416 1.789383 0.000000 9.699317 8.468358 7.639617 2.214452 2.869637 2.882728 4.312991 2.785981 3.506842 1.105283 5.040863 6.498974 10.027610 7.470318 10.442981 11.340184 9.033625 3.233647 3.882916 2.268996 3.139541 4.547774 5.038215 2.573771 3.153745 3.803668 4.379828 3.783796 3.819080 0.000000 10.324667 8.957716 8.545157 2.206222 2.791838 3.458807 4.632330 3.510501 2.798019 1.106989 5.688237 6.949668 10.651141 8.133940 10.828927 12.070055 9.787688 2.565235 3.789757 3.021808 4.119731 4.481610 5.280954 3.802970 3.824193 4.376124 3.818145 3.154632 2.598691 1.789678 0.000000 11.386672 10.101909 9.314482 2.199879 3.529193 4.194130 5.642183 2.797520 2.746947 1.106592 6.611989 8.028095 11.755031 9.111000 12.108779 13.089563 10.794668 3.783602 4.353411 3.857476 4.430588 5.784244 6.178261 3.138779 2.609193 3.822433 3.772282 2.530501 3.098245 1.784282 1.788713 0.000000 4.991333 3.785879 3.215556 5.349209 4.244449 2.801640 2.181981 5.762441 6.677895 5.377236 1.108249 2.181988 5.438151 2.830697 5.968442 6.761677 4.692078 4.425819 4.761510 2.569149 3.107030 2.548010 3.096849 5.158535 6.739268 6.068662 6.999519 7.525685 6.777639 4.711537 5.435426 6.399281 0.000000 5.115156 4.061890 2.688597 5.372717 4.256938 2.824475 2.187465 5.391905 6.690491 5.811535 1.106193 2.172139 5.942783 2.715661 6.731115 7.047141 5.402876 4.772465 4.422428 3.151124 2.584267 3.103118 2.534494 4.742169 6.421734 5.418158 6.775080 7.544099 7.013506 5.215542 6.131037 6.784155 1.774124 0.000000 3.908294 2.376750 3.322759 6.770580 5.319876 4.292419 2.861669 7.406858 7.767438 7.075868 2.207346 1.104522 4.642726 2.166903 4.747960 6.044780 4.629608 5.174388 5.494379 4.458633 4.813749 2.636276 3.205477 7.053411 8.472951 7.465286 7.872465 8.783125 7.650429 6.692154 6.899277 8.175086 2.538271 3.103674 0.000000 4.190086 2.902461 2.935406 6.691754 5.223322 4.226694 2.771345 7.038670 7.665118 7.328851 2.184118 1.109200 5.341998 2.130668 5.773250 6.490457 5.459183 5.359699 5.084827 4.756245 4.430365 3.071962 2.544251 6.689378 8.140843 6.856724 7.553469 8.690512 7.741564 6.991295 7.372131 8.398764 3.097828 2.550831 1.775432 0.000000 2.730120 3.328539 5.342165 11.809380 10.442524 9.267465 7.972764 12.373035 12.884691 11.850207 6.851973 5.591611 2.187327 4.708135 1.103712 2.757101 3.518089 10.246761 10.676737 9.165311 9.632757 7.749832 8.303837 11.832205 13.403937 12.490454 13.052740 13.864965 12.701939 11.268910 11.593528 12.906069 6.728093 7.336090 5.189034 6.051337 0.000000 3.459345 3.955255 5.667476 11.756937 10.522573 9.285122 8.183413 12.348383 12.912932 11.566335 7.005342 6.037546 2.184600 5.146707 1.105435 2.882265 2.812098 10.309668 10.933269 8.971660 9.673309 7.937767 8.729867 11.740308 13.313347 12.619194 13.227058 13.820569 12.715240 10.895615 11.279208 12.566440 6.598192 7.515130 5.609572 6.757922 1.794715 0.000000 2.770278 2.602894 4.693465 10.297718 8.982439 7.829906 6.620245 10.955089 11.376148 10.230090 5.571523 4.489255 2.185711 3.871906 1.103279 3.513125 2.827597 8.728377 9.330312 7.622592 8.295012 6.305407 7.109758 10.438511 11.957171 11.167538 11.632669 12.328664 11.153450 9.656099 9.920988 11.274289 5.293837 6.209726 3.926394 5.172215 1.789984 1.791731 0.000000 2.579440 4.009964 4.194209 11.983991 10.818722 9.369664 8.366856 12.096630 13.315481 12.035135 6.878431 6.028415 2.193886 4.537954 3.518645 1.102984 2.763292 10.998123 11.053439 9.255367 9.314314 8.628047 8.700278 11.302975 13.055679 12.198175 13.476678 14.182421 13.435330 11.230573 12.103979 12.992460 6.724145 6.804611 6.298182 6.518457 3.780157 3.876044 4.353652 0.000000 2.526396 3.981973 5.004691 12.637144 11.340353 9.997513 8.801124 12.905518 13.855730 12.753100 7.438408 6.293589 2.194267 4.954903 2.810994 1.103537 3.512623 11.383940 11.510728 9.951289 10.086852 8.891086 9.050606 12.217881 13.919723 12.955724 13.967441 14.795539 13.865078 12.047943 12.703767 13.770764 7.383484 7.555614 6.334927 6.660824 2.553277 3.261653 3.783987 1.793267 0.000000 3.323271 4.605163 5.439013 12.760576 11.582568 10.175341 9.146990 13.048130 14.058927 12.663899 7.722906 6.821580 2.174178 5.477423 2.807257 1.104687 2.847157 11.611902 11.914038 9.936456 10.280889 9.213597 9.592530 12.289533 14.000749 13.242796 14.304753 14.932856 14.056380 11.868848 12.594009 13.628442 7.411513 7.863919 6.816384 7.430529 3.079270 2.685663 3.840876 1.795062 1.792478 0.000000 2.855477 2.681653 3.377716 9.110375 8.010438 6.626212 5.763419 9.540996 10.412224 8.892576 4.427730 3.946078 2.192199 3.066524 2.771062 3.518029 1.104248 7.991239 8.506970 6.238679 6.881228 5.764521 6.462476 8.837252 10.466240 9.872061 10.775175 11.248910 10.374150 8.116292 8.776730 9.856739 3.833208 4.812169 3.853703 4.921106 3.798742 3.081310 2.586328 3.791329 4.360519 3.842141 0.000000 3.457721 3.984752 4.529971 10.743509 9.716421 8.294861 7.505518 11.094185 12.091146 10.437474 6.115393 5.623589 2.182189 4.513488 2.873896 2.809252 1.105234 9.728332 10.233157 7.850387 8.463443 7.545483 8.189864 10.314604 11.975635 11.454375 12.483970 12.885730 12.075835 9.588707 10.345835 11.346876 5.503268 6.352247 5.580119 6.526023 3.861729 2.680431 3.274631 3.090876 3.841012 2.654676 1.786139 0.000000 2.677386 3.200235 2.935685 9.828891 8.791147 7.298895 6.514753 9.991996 11.221773 9.707895 5.006276 4.580437 2.183264 3.273871 3.512016 2.806603 1.102916 8.974414 9.199036 7.006257 7.287442 6.786585 7.085703 9.168046 10.899372 10.247474 11.516000 12.022992 11.341416 8.847829 9.776154 10.626708 4.570098 5.000032 4.869079 5.392808 4.348535 3.845950 3.795822 2.561718 3.787931 3.235455 1.791797 1.797401 0.000000 C14H28O3 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 0 216.1479999999999 AuxInfo=1/0/N:8,9,10,15,16,17,7,11,6,12,5,14,4,13,3,2,1/E:(1,2,3)(4,5,6)/CRV:12.3,15.1/rA:45OOO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s6;s4;s4;s4;s7;s11;s1;s2s3s12;s13;s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3220566 0.1020183 0.1013514 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= 9859 LenP2D= 30460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.55D-03 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= 215 215 215 215 215 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -774.351688290416 -774.223991023125 0.127697267290 -774.533601497757 -0.309610474632 -772.521108012676 2.012493485081 -774.656363921156 -2.135255908480 -774.764345351756 -0.107981430600 -774.877102642051 -0.112757290295 -774.883781305628 -0.006678663576 -774.884368933549 -0.000587627922 -774.884407652748 -0.000038719199 -774.884542352687 -0.000134699939 -774.884541263437 0.000001089250 -774.884542800498 -0.000001537061 -774.884542853408 -0.000000052911 -774.884542933627 -0.000000080219 -774.884542939435 -0.000000005808 -774.884542940172 -0.000000000737 -774.884542940205 -0.000000000033 -774.884542940204 0.000000000001 -774.884542940 19 7.708511534264e+02 -4.228888374473e+03 1.471548160328e+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=334861262. 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= 1.07D-14 1.00D-09 XBig12= 1.98D+02 3.85D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.78D+01 3.09D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.05D-01 3.25D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.46D-05 4.40D-04. 55 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.39D-09 2.83D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 9.39D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 598 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.417 -7.408 141.605 -2.519 -1.130 146.883 294.667 -9.820 236.287 -5.357 -9.458 265.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2673S Tue Oct 3 16:02:13 2017 -18.83687 -18.81254 -18.76286 -10.02694 -9.96729 -9.91804 -9.90804 -9.89939 -9.89379 -9.89250 -9.88753 -9.88678 -9.88637 -9.88547 -9.87639 -9.87633 -9.87580 -1.02310 -0.95620 -0.85829 -0.74470 -0.73074 -0.71452 -0.68268 -0.63058 -0.62545 -0.62131 -0.60922 -0.60891 -0.56110 -0.52296 -0.51763 -0.47664 -0.46709 -0.44343 -0.43340 -0.42755 -0.41267 -0.40505 -0.40070 -0.39593 -0.39049 -0.38491 -0.38106 -0.36855 -0.35926 -0.35294 -0.34811 -0.34204 -0.33772 -0.33297 -0.32453 -0.32390 -0.32080 -0.31421 -0.31205 -0.30767 -0.30219 -0.29695 -0.29535 -0.29163 -0.28110 -0.26930 -0.26652 -0.26028 -0.25975 -0.22918 -0.21790 -0.07694 -0.04396 0.06986 0.07517 0.07938 0.08225 0.09446 0.10702 0.11521 0.11790 0.11931 0.12054 0.12157 0.12508 0.12604 0.12894 0.13413 0.14007 0.15246 0.15509 0.15982 0.16154 0.16386 0.16787 0.17044 0.17149 0.17367 0.18293 0.18606 0.18736 0.19150 0.19488 0.19691 0.20013 0.20444 0.20739 0.21089 0.21824 0.22265 0.23585 0.24300 0.24625 0.25543 0.25658 0.26311 0.27168 0.27589 0.27785 0.28302 0.29189 0.29448 0.30031 0.30775 0.31296 0.31664 0.32151 0.32959 0.35247 0.36235 0.36427 0.36640 0.36856 0.37583 0.37691 0.38711 0.39100 0.39780 0.40730 0.41198 0.41918 0.42944 0.44005 0.44478 0.45986 0.48469 0.49462 0.49796 0.50089 0.50565 0.51777 0.53486 0.54289 0.55544 0.57427 0.59418 0.60886 0.66029 0.69534 0.72048 0.73118 0.75574 0.78052 0.81257 0.82247 0.83223 0.85393 0.86834 0.88219 0.90186 0.92145 0.95284 0.95419 0.95812 0.95872 0.97306 0.97592 1.00172 1.00600 1.02100 1.03546 1.04083 1.05063 1.05876 1.07036 1.08151 1.09047 1.09913 1.11683 1.13506 1.13658 1.14178 1.14599 1.16189 1.18075 1.18510 1.19041 1.19977 1.22415 1.25129 1.25731 1.27539 1.28106 1.28808 1.30159 1.30982 1.32252 1.40865 1.52777 1.64828 1.67318 1.74557 22.40423 22.46480 22.49928 22.55531 22.60548 22.62692 22.62930 22.64223 22.64461 22.64915 22.65359 22.67544 22.68716 22.70226 41.46812 41.49368 41.54199 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.169350 -0.203744 -0.206601 0.330531 -0.404590 -0.410034 -0.364767 -0.732353 -0.724035 -0.732369 -0.381175 -0.515478 0.324649 0.255048 -0.687566 -0.707886 -0.706254 0.190373 0.192003 0.205227 0.209418 0.192889 0.191137 0.216762 0.207859 0.208909 0.209472 0.209519 0.208786 0.215543 0.207911 0.208361 0.203328 0.232051 0.243827 0.243475 0.227177 0.203572 0.236683 0.242531 0.235832 0.208574 0.220059 0.212745 0.251952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.169350 -0.203744 -0.206601 0.330531 -0.022214 0.004612 0.019259 -0.098823 -0.096257 -0.100555 0.054203 -0.028176 0.324649 0.255048 -0.020134 -0.020949 -0.021498 0.00000 2.03555241e-01 9.08842978e-01 -5.64543575e-01 2.26417332e+02 -7.40803770e+00 1.41605491e+02 -2.51889217e+00 -1.13043185e+00 1.46882571e+02 -9.6799 0.0005 0.0009 0.0011 2.9678 7.2879 10.9513 22.0114 30.7429 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 9.6976 21.9145 30.6103 39.9321 49.7859 63.3561 70.6545 96.2340 121.0459 130.9685 142.0768 151.2920 159.8452 209.0740 211.8503 225.2504 235.7743 244.3604 248.8692 259.7216 262.9358 309.6559 322.1475 330.3355 349.2031 363.0766 388.4050 401.6393 412.7606 442.5650 458.0129 493.5744 503.4354 590.2991 668.1431 722.4167 725.5723 737.0083 745.3712 784.5711 810.1853 826.9916 851.4821 905.5379 912.8565 917.4543 919.2344 926.1756 927.8562 937.9854 952.6622 988.4618 1001.0855 1009.2364 1021.7151 1025.6742 1036.4960 1047.6601 1074.9971 1080.7989 1085.5395 1130.9922 1181.5923 1196.1312 1216.4614 1234.3694 1252.2093 1255.7239 1257.0379 1263.2810 1279.1479 1288.9457 1291.8417 1310.5464 1324.8100 1349.7341 1354.2376 1371.2694 1371.3533 1373.0613 1376.0479 1397.4711 1398.2041 1442.2019 1443.2118 1451.5296 1458.9116 1462.3239 1462.6491 1466.1135 1466.3365 1467.2013 1468.3558 1471.8300 1473.0076 1483.2879 1484.7236 1486.4274 1495.7155 1496.3734 1683.8078 2941.4823 2952.8115 2962.6864 2965.1526 2970.7751 2973.2538 2980.8071 2987.9941 2989.6478 2990.6165 2990.8557 2995.7595 2998.6564 3034.4531 3046.4524 3056.8648 3059.0289 3061.1885 3066.4122 3067.5365 3069.0687 3072.1166 3082.7540 3087.2537 3096.5018 3099.0529 3103.8241 3106.9382 3.8091 2.9932 3.1584 2.5874 4.7902 3.7134 2.1927 3.0818 1.8854 2.2841 1.7202 1.6278 3.2597 1.1301 1.1548 1.8873 1.4176 1.9175 1.4573 1.3702 1.8144 2.8802 2.0526 2.7417 3.0107 2.5684 2.6443 2.0486 2.6252 3.1852 2.5406 2.8333 3.1280 4.4499 6.2746 1.2763 2.9295 3.2672 1.2601 4.8311 1.6075 3.8868 5.2287 2.2353 1.5960 1.5601 1.7647 1.6155 1.4005 1.2086 1.2071 3.3383 1.5491 1.6390 1.4196 1.4655 2.4144 3.0596 2.6177 2.3422 1.5600 1.5059 2.0613 1.7200 1.7015 1.6672 1.5778 3.0134 2.5289 3.2518 1.3822 1.0785 1.2573 1.3112 1.4466 1.5096 1.6132 1.2140 1.2199 1.2099 1.2308 1.2087 1.2120 1.0811 1.0474 1.0749 1.0506 1.0671 1.0557 1.0499 1.0472 1.0500 1.0597 1.0917 1.0538 1.0595 1.0937 1.0637 1.0549 1.0615 11.0118 1.0585 1.0587 1.0348 1.0350 1.0434 1.0515 1.0641 1.0355 1.0785 1.0384 1.0781 1.0353 1.0979 1.1019 1.1007 1.1001 1.0997 1.0996 1.0985 1.0987 1.1007 1.0981 1.0990 1.0995 1.0991 1.1009 1.1006 1.1002 0.0002 0.0008 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