Gaussian 09 GINC-KIMIK2020 CBGUSER 000253300 EM64L-G09RevD.01 15-Feb-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 260.15749999999986 0 1 AuxInfo=1/0/N:20,10,11,14,15,6,17,18,7,19,16,9,12,13,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s7;s7;s2s8;s3s8;s10;s11;s4s14s15;s12;s13;s5s17s18;s4;s6;s6;s10;s11;s14;s15;s17;s18;s2;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23048.inp" -scrdir="/scratch/" chk=000253300.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 000253300 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 10 10 11 11 12 13 14 14 15 15 17 17 18 18 20 20 20 9 12 29 13 30 16 20 19 31 7 9 21 22 10 11 9 12 13 14 23 15 24 17 18 16 25 16 26 19 27 19 28 32 33 34 1.2397 1.3311 1.0725 1.3674 0.997 1.3782 1.4474 1.3612 0.9955 1.5034 1.5103 1.1149 1.1125 1.4106 1.398 1.4563 1.4376 1.4162 1.3872 1.0926 1.4 1.0909 1.408 1.3946 1.4126 1.0878 1.3985 1.0838 1.3936 1.0848 1.4077 1.0837 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 16 19 7 7 7 9 9 21 6 6 10 9 9 12 1 1 6 7 7 14 7 7 15 2 2 8 3 3 8 10 10 16 11 11 16 4 4 14 12 12 19 13 13 19 5 5 17 4 4 4 32 32 33 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 29 30 20 31 9 21 22 21 22 22 10 11 11 12 13 13 6 8 8 14 23 23 15 24 24 8 17 17 8 18 18 16 25 25 16 26 26 14 15 15 19 27 27 19 28 28 17 18 18 32 33 34 33 34 34 113.071 112.1616 117.8649 112.565 109.869 109.7557 111.4681 108.9384 111.7108 104.9592 119.5602 120.6476 119.7919 118.2573 126.0769 115.664 117.756 119.4533 122.7902 120.5033 119.4528 120.0412 120.7888 119.7698 119.4404 122.3338 115.3214 122.3445 117.1583 119.1859 123.6507 118.6893 121.8322 119.4783 118.4254 119.8859 121.6886 112.5002 125.7021 121.7977 118.1143 118.863 123.0227 117.6676 122.8638 119.4684 122.3396 115.1144 122.5452 110.3598 110.3507 101.7574 111.9951 110.9753 110.9574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 20 20 16 16 16 31 31 9 9 21 21 22 22 7 7 21 21 22 22 6 6 11 11 6 6 10 10 12 12 13 13 9 9 13 13 9 9 12 12 7 7 23 23 7 7 24 24 2 2 8 8 3 3 8 8 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 2 2 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 12 12 13 13 16 16 20 20 20 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 17 8 18 14 15 32 33 34 17 18 10 11 10 11 10 11 1 8 1 8 1 8 14 23 14 23 15 24 15 24 1 6 1 6 2 17 2 17 3 18 3 18 16 25 16 25 16 26 16 26 19 27 19 27 19 28 19 28 4 15 4 15 4 14 4 14 5 18 5 18 5 17 5 17 0.2349 -179.5872 -177.9648 1.2446 179.5334 -0.4372 62.2664 -62.0475 -179.8783 -0.2966 -179.9882 -72.9468 107.274 46.8196 -132.9596 162.6663 -17.113 88.7336 -90.9929 -31.5296 148.7439 -147.0202 33.2533 -179.1576 1.4415 0.6236 -178.7774 179.0829 -1.2757 -0.6958 178.9456 -4.29 175.4321 176.228 -4.0499 1.9562 -178.2342 -178.5083 1.3013 -2.3638 178.4654 178.1424 -1.0284 -0.1442 -179.9711 179.2532 -0.5737 0.2842 -179.8538 -179.3583 0.5037 179.2025 -0.7105 -0.6195 179.4674 -179.075 1.0955 0.08 -179.7496 179.7538 -0.2743 -0.4151 179.5568 -179.8264 0.2056 0.3143 -179.6538 179.9046 -0.4267 -0.1863 179.4825 -179.6142 0.6949 0.2214 -179.4696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 57078 LenC2= 9560 LenP2D= 30906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00681 0.01074 0.01435 0.01502 0.01656 0.01766 0.01938 0.01979 0.01989 0.02019 0.02035 0.02045 0.02062 0.02075 0.02093 0.02095 0.02099 0.02101 0.02115 0.02127 0.02150 0.02176 0.02204 0.02286 0.03449 0.05626 0.06156 0.09641 0.09903 0.10599 0.11890 0.12975 0.15533 0.15929 0.15947 0.15989 0.16000 0.16000 0.16005 0.16017 0.16032 0.16066 0.16279 0.18127 0.20964 0.22005 0.22493 0.23031 0.23303 0.23609 0.24136 0.24728 0.24984 0.25080 0.25178 0.25589 0.26644 0.27216 0.31128 0.31854 0.32146 0.32396 0.33609 0.33928 0.34401 0.34483 0.34536 0.35050 0.35105 0.35386 0.35518 0.35621 0.36242 0.39474 0.40020 0.41044 0.41401 0.41863 0.42504 0.44080 0.45016 0.45228 0.45625 0.45848 0.46427 0.47846 0.48053 0.48473 0.49434 0.50787 0.52293 0.60717 0.67439 0.74964 1.15741 RFO step: Lambda=-8.37874970D-08. 1 2 0.00140263 0.00000060 0.00000036 0.00000004 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 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 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 2.46632 2.57907 2.00557 2.65258 1.87090 2.65551 2.76587 2.63881 1.87019 2.89947 2.87975 2.08832 2.07475 2.68781 2.67037 2.76971 2.75958 2.71836 2.65571 2.07115 2.67407 2.06973 2.67124 2.65077 2.68011 2.06799 2.67586 2.06798 2.65469 2.06836 2.67786 2.06954 2.09352 2.09346 2.07863 1.85171 1.92069 2.04952 1.93916 1.93177 1.91443 1.92076 1.84564 1.93945 1.91033 2.10080 2.11646 2.06583 2.05620 2.20257 2.02442 2.02134 2.07587 2.18530 2.11203 2.08142 2.08973 2.11878 2.08035 2.08406 2.10754 2.04982 2.12583 2.07042 2.07796 2.13475 2.09288 2.11999 2.07031 2.08303 2.08512 2.11503 2.01286 2.17654 2.09379 2.07892 2.06345 2.14082 2.08333 2.12686 2.07299 2.14370 2.02049 2.11898 1.94411 1.94408 1.83556 1.91100 1.91376 1.91397 0.01178 -3.13015 3.13442 -0.01822 3.13967 -0.00310 1.07307 -1.06610 -3.13823 -0.00769 3.13971 -1.07692 2.07953 0.95303 -2.17371 3.05571 -0.07103 1.53490 -1.56624 -0.53724 2.64480 -2.60857 0.57347 -3.12085 0.02237 0.00632 -3.13365 3.11846 -0.02546 -0.00857 3.13070 -0.04405 3.05594 3.09594 -0.08726 0.01546 -3.12579 -3.12469 0.01725 -0.02396 3.12906 3.11604 -0.01412 -0.00111 3.13804 3.13884 -0.00518 0.00557 -3.13459 -3.13370 0.00933 3.13405 -0.00503 -0.00787 3.13623 -3.12840 0.01152 0.00172 -3.14155 3.13845 -0.00203 -0.00078 -3.14126 -3.14051 -0.00015 -0.00037 3.13999 -3.14107 -0.00560 -0.00210 3.13337 -3.13857 0.00874 0.00465 -3.13123 -0.00007 0.00010 -0.00003 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 0.00001 0.00000 -0.00007 0.00002 0.00000 0.00001 0.00003 0.00000 0.00005 -0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00020 -0.00018 0.00008 0.00002 0.00002 -0.00007 0.00004 0.00002 0.00006 0.00022 -0.00003 -0.00004 0.00001 0.00002 0.00006 -0.00012 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00010 0.00001 0.00003 0.00000 -0.00031 0.00023 -0.00010 0.00006 -0.00004 0.00017 0.00018 -0.00016 -0.00003 0.00004 0.00000 -0.00003 -0.00006 -0.00002 0.00008 -0.00002 0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00006 -0.00013 0.00007 0.00004 -0.00007 0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00007 -0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00003 0.00000 0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00005 0.00009 -0.00078 -0.00098 -0.00003 -0.00008 -0.00009 -0.00005 -0.00006 0.00008 0.00012 0.00076 0.00089 0.00079 0.00092 0.00109 0.00122 0.00046 0.00062 0.00032 0.00047 0.00009 0.00025 0.00002 -0.00005 -0.00011 -0.00018 0.00001 0.00009 0.00014 0.00022 -0.00012 -0.00028 -0.00013 -0.00029 0.00007 0.00003 0.00008 0.00003 -0.00015 0.00006 -0.00015 0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00005 0.00004 -0.00013 -0.00004 -0.00011 -0.00006 -0.00007 -0.00002 0.00010 -0.00008 -0.00011 -0.00029 0.00007 0.00012 0.00008 0.00013 -0.00003 -0.00009 -0.00012 -0.00018 0.00006 0.00001 0.00001 -0.00004 0.00003 0.00008 0.00021 0.00025 -0.00011 0.00007 -0.00022 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 0.00003 -0.00006 0.00001 0.00004 -0.00008 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00003 0.00005 -0.00001 -0.00012 0.00001 0.00000 -0.00003 0.00011 0.00004 0.00006 -0.00010 0.00003 0.00004 -0.00001 -0.00003 0.00009 0.00004 -0.00014 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00004 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00019 -0.00005 -0.00021 0.00010 0.00007 0.00018 0.00017 0.00011 0.00014 0.00010 0.00007 0.00020 -0.00003 0.00010 -0.00013 0.00015 -0.00008 -0.00001 0.00003 0.00007 0.00010 -0.00002 0.00002 -0.00017 -0.00008 0.00005 0.00014 0.00015 0.00010 -0.00007 -0.00012 -0.00023 -0.00026 -0.00013 -0.00016 0.00002 0.00026 -0.00007 0.00017 0.00004 -0.00028 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0.00006 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00023 0.00004 -0.00099 -0.00088 0.00004 0.00009 0.00008 0.00006 0.00007 0.00017 0.00020 0.00096 0.00087 0.00088 0.00079 0.00123 0.00114 0.00045 0.00064 0.00038 0.00058 0.00007 0.00026 -0.00014 -0.00013 -0.00005 -0.00004 0.00017 0.00019 0.00007 0.00010 -0.00035 -0.00055 -0.00026 -0.00045 0.00009 0.00029 0.00001 0.00021 -0.00011 -0.00022 -0.00002 -0.00013 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 -0.00005 0.00006 0.00005 -0.00014 -0.00015 -0.00013 -0.00027 -0.00001 -0.00015 0.00009 0.00004 0.00008 0.00003 -0.00007 -0.00002 -0.00008 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00007 0.00009 0.00021 0.00023 2.46616 2.57935 2.00518 2.65266 1.87092 2.65553 2.76575 2.63884 1.87021 2.89948 2.87993 2.08827 2.07473 2.68776 2.67041 2.76981 2.75939 2.71832 2.65571 2.07115 2.67404 2.06975 2.67119 2.65079 2.68008 2.06798 2.67586 2.06795 2.65471 2.06833 2.67781 2.06951 2.09352 2.09346 2.07862 1.85188 1.92067 2.04960 1.93914 1.93133 1.91466 1.92067 1.84567 1.93952 1.91054 2.10104 2.11621 2.06584 2.05627 2.20255 2.02436 2.02136 2.07589 2.18524 2.11200 2.08147 2.08972 2.11881 2.08034 2.08403 2.10762 2.04963 2.12593 2.07042 2.07790 2.13481 2.09289 2.11996 2.07033 2.08297 2.08514 2.11508 2.01280 2.17656 2.09383 2.07885 2.06352 2.14081 2.08327 2.12689 2.07302 2.14365 2.02052 2.11900 1.94417 1.94409 1.83552 1.91097 1.91375 1.91397 0.01201 -3.13010 3.13343 -0.01910 3.13971 -0.00300 1.07315 -1.06604 -3.13815 -0.00752 3.13990 -1.07596 2.08039 0.95391 -2.17292 3.05694 -0.06989 1.53536 -1.56560 -0.53686 2.64537 -2.60849 0.57374 -3.12099 0.02225 0.00626 -3.13369 3.11862 -0.02527 -0.00850 3.13080 -0.04440 3.05539 3.09568 -0.08772 0.01555 -3.12550 -3.12469 0.01745 -0.02407 3.12883 3.11603 -0.01425 -0.00111 3.13805 3.13883 -0.00520 0.00553 -3.13462 -3.13376 0.00927 3.13411 -0.00498 -0.00801 3.13608 -3.12852 0.01125 0.00171 3.14148 3.13853 -0.00199 -0.00070 -3.14122 -3.14058 -0.00016 -0.00046 3.13996 -3.14106 -0.00562 -0.00208 3.13336 -3.13850 0.00883 0.00486 -3.13100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.004650 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.683546e-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 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 10 10 11 11 12 13 14 14 15 15 17 17 18 18 20 20 20 9 12 29 13 30 16 20 19 31 7 9 21 22 10 11 9 12 13 14 23 15 24 17 18 16 25 16 26 19 27 19 28 32 33 34 1.3051 1.3648 1.0613 1.4037 0.99 1.4052 1.4636 1.3964 0.9897 1.5343 1.5239 1.1051 1.0979 1.4223 1.4131 1.4657 1.4603 1.4385 1.4053 1.096 1.4151 1.0953 1.4136 1.4027 1.4183 1.0943 1.416 1.0943 1.4048 1.0945 1.4171 1.0952 1.1078 1.1078 1.1 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 16 19 7 7 7 9 9 21 6 6 10 9 9 12 1 1 6 7 7 14 7 7 15 2 2 8 3 3 8 10 10 16 11 11 16 4 4 14 12 12 19 13 13 19 5 5 17 4 4 4 32 32 33 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 29 30 20 31 9 21 22 21 22 22 10 11 11 12 13 13 6 8 8 14 23 23 15 24 24 8 17 17 8 18 18 16 25 25 16 26 26 14 15 15 19 27 27 19 28 28 17 18 18 32 33 34 33 34 34 106.0954 110.0475 117.4291 111.1055 110.6823 109.6887 110.0517 105.7473 111.122 109.4537 120.3669 121.2643 118.3636 117.8114 126.1979 115.9906 115.814 118.9384 125.2082 121.0105 119.2568 119.7326 121.3972 119.1951 119.4076 120.7533 117.4458 121.801 118.6261 119.0584 122.3124 119.913 121.4667 118.6202 119.3486 119.4689 121.1824 115.3281 124.7063 119.9655 119.1132 118.2267 122.6599 119.3663 121.8599 118.7738 122.8247 115.7658 121.4086 111.3893 111.3873 105.1696 109.4921 109.6505 109.6623 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 29 29 30 30 20 20 16 16 16 31 31 9 9 21 21 22 22 7 7 21 21 22 22 6 6 11 11 6 6 10 10 12 12 13 13 9 9 13 13 9 9 12 12 7 7 23 23 7 7 24 24 2 2 8 8 3 3 8 8 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 2 2 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 12 12 13 13 16 16 20 20 20 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 8 17 8 18 14 15 32 33 34 17 18 10 11 10 11 10 11 1 8 1 8 1 8 14 23 14 23 15 24 15 24 1 6 1 6 2 17 2 17 3 18 3 18 16 25 16 25 16 26 16 26 19 27 19 27 19 28 19 28 4 15 4 15 4 14 4 14 5 18 5 18 5 17 5 0.6748 -179.3441 179.589 -1.0442 179.8898 -0.1776 61.4821 -61.0832 -179.8071 -0.4406 179.8919 -61.7029 119.1481 54.6046 -124.5444 175.0792 -4.0699 87.9436 -89.739 -30.7818 151.5357 -149.4598 32.8577 -178.8114 1.2819 0.362 -179.5448 178.6745 -1.4586 -0.4911 179.3758 -2.5237 175.0924 177.3841 -4.9998 0.8856 -179.0947 -179.0316 0.9881 -1.3731 179.2817 178.5362 -0.809 -0.0639 179.7966 179.8425 -0.297 0.319 -179.599 -179.5476 0.5344 179.5681 -0.2883 -0.451 179.6925 -179.244 0.6598 0.0985 180.0022 179.8197 -0.1164 -0.0448 -179.9808 -179.938 -0.0083 -0.0215 179.9082 -179.9699 -0.3208 -0.1201 179.529 -179.8269 0.5005 0.2664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:20,10,11,14,15,6,17,18,7,19,16,9,12,13,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s7;s7;s2s8;s3s8;s10;s11;s4s14s15;s12;s13;s5s17s18;s4;s6;s6;s10;s11;s14;s15;s17;s18;s2;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.490782 0.000000 4.131502 4.794642 0.000000 6.696984 8.118626 6.706805 0.000000 6.319277 4.727150 4.718955 9.769202 0.000000 2.358349 4.352196 2.728058 5.655441 6.622548 0.000000 3.144340 5.020467 3.300728 4.153325 7.130584 1.503406 0.000000 2.330918 2.425981 2.375580 6.949576 4.192835 2.604578 3.384285 0.000000 1.239746 2.843640 2.898627 6.328807 5.647757 1.510268 2.466683 1.456271 0.000000 3.306472 5.292983 4.645916 3.604415 8.051491 2.518429 1.410604 4.239321 3.139906 0.000000 4.346299 5.856547 3.103467 3.708931 7.048162 2.521374 1.397982 3.926850 3.453653 2.429761 0.000000 2.754187 1.331120 3.660855 7.810697 3.671305 3.892431 4.581595 1.437555 2.483852 5.176986 5.172022 0.000000 3.653848 3.660383 1.367404 7.133024 3.608569 3.111832 3.758583 1.416228 2.560355 4.899167 3.820079 2.415727 0.000000 4.571529 6.314253 5.560280 2.320533 8.809601 3.797810 2.429108 5.327756 4.403669 1.387188 2.809402 6.189987 5.853829 0.000000 5.390476 6.808834 4.351962 2.470721 7.902233 3.811843 2.432700 5.091743 4.646808 2.815590 1.400005 6.196647 4.987425 2.456238 0.000000 5.462114 6.993431 5.420220 1.378155 8.728664 4.284752 2.781442 5.673561 5.010772 2.408576 2.404092 6.629687 5.873676 1.412628 1.398467 0.000000 4.162131 2.314595 4.172893 8.671938 2.413379 5.092315 5.706275 2.492915 3.795579 6.388097 6.056033 1.407953 2.805669 7.288922 7.006858 7.555963 0.000000 4.808082 4.143822 2.382126 8.053619 2.336875 4.505160 5.051319 2.477793 3.840098 6.154679 4.926608 2.814922 1.394590 6.995594 5.942238 6.887023 2.456522 0.000000 4.974892 3.585259 3.650674 8.754190 1.361178 5.304286 5.867230 2.833833 4.287768 6.774200 5.921558 2.402846 2.397854 7.612636 6.866667 7.640235 1.393597 1.407711 0.000000 7.803119 9.067175 7.129086 1.447366 10.084130 6.557864 5.076953 7.707334 7.275477 4.824014 4.271581 8.601392 7.649573 3.662717 2.874361 2.420490 9.307474 8.419046 9.198298 0.000000 2.518593 4.835969 3.688293 6.093119 7.551105 1.114905 2.153221 3.449320 2.148694 2.735159 3.315209 4.605332 4.089029 4.067861 4.493773 4.769727 5.889032 5.477970 6.217530 7.103956 0.000000 3.228029 4.903515 2.038171 6.178388 6.408424 1.112498 2.173044 2.792379 2.182114 3.434579 2.649416 4.200981 2.811809 4.587044 4.038990 4.807224 5.217621 4.153021 5.165594 6.893672 1.766636 0.000000 2.838572 4.996361 5.169828 4.472905 8.348316 2.713175 2.167773 4.356841 3.074972 1.092599 3.415767 5.134000 5.267192 2.153043 3.908048 3.405636 6.449568 6.550306 7.028016 5.782793 2.601518 3.771365 0.000000 4.718972 6.019121 2.360167 4.614740 6.550752 2.728201 2.158430 3.812815 3.633700 3.418398 1.090891 5.135147 3.334532 3.900224 2.156712 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5.810205 5.129417 2.444243 2.443687 6.777555 6.032204 1.418255 1.416005 0.000000 4.196467 2.374695 4.240646 8.849423 2.459697 5.157735 5.799345 2.511221 3.819003 6.279096 6.395904 1.413561 2.837159 7.231386 7.343268 7.720299 0.000000 4.874781 4.195236 2.418812 8.237115 2.382924 4.597509 5.167119 2.488797 3.864553 6.107129 5.275955 2.831156 1.402728 6.988878 6.279619 7.067975 2.460969 0.000000 5.042433 3.657558 3.712972 8.952903 1.396399 5.402685 5.991971 2.866635 4.329564 6.705588 6.298713 2.429797 2.434187 7.589106 7.238769 7.833701 1.404799 1.417062 0.000000 7.985147 9.306467 7.296883 1.463633 10.466964 6.657235 5.149574 7.923919 7.444855 4.894693 4.302871 8.870245 7.874036 3.725219 2.888851 2.451897 9.616576 8.700862 9.525650 0.000000 2.467136 4.755436 3.835891 6.215267 7.647168 1.105091 2.172076 3.453636 2.111298 2.829074 3.307064 4.592502 4.155671 4.163470 4.513722 4.853092 5.893121 5.547876 6.273039 7.180833 0.000000 3.269756 4.930348 2.174446 6.266432 6.564260 1.097911 2.171348 2.839948 2.175661 3.465201 2.651223 4.263953 2.902393 4.630323 4.063286 4.870243 5.296736 4.265219 5.281105 6.944614 1.798555 0.000000 2.671778 4.654634 5.189481 4.553910 8.152380 2.758357 2.178985 4.169593 2.961362 1.096008 3.428056 4.866182 5.143729 2.168876 3.922358 3.436884 6.170135 6.382784 6.807764 5.857526 2.740932 3.816035 0.000000 4.935191 6.389876 2.733075 4.663725 7.182561 2.766716 2.169408 4.195355 3.844102 3.428434 1.095256 5.577885 3.795817 3.913186 2.173474 3.434371 6.379803 4.888831 6.076532 4.959609 3.571259 2.391474 4.333550 0.000000 5.069373 6.616397 6.643770 2.562369 9.516993 4.750410 3.460299 6.065104 5.152781 2.185899 3.912097 6.725305 6.748991 1.094336 3.435902 2.166998 7.822596 7.836259 8.306338 4.022681 4.924412 5.606187 2.520230 5.007314 0.000000 6.544017 7.928168 4.948964 2.791312 8.690803 4.741925 3.448890 6.071856 5.695654 3.920548 2.173371 7.248976 5.773525 3.453724 1.094325 2.192543 7.981072 6.662600 7.708195 2.587129 5.417159 4.733606 5.016542 2.491220 4.347714 0.000000 4.803054 2.572147 5.334860 9.596088 2.763921 6.085721 6.706193 3.486860 4.664082 7.038754 7.371113 2.158626 3.931326 7.953589 8.260450 8.525007 1.094530 3.466282 2.197950 10.412060 6.746152 6.307994 6.823145 7.421069 8.440036 8.924103 0.000000 5.869155 5.289293 2.679091 8.620188 2.568532 5.282371 5.769767 3.487961 4.773041 6.815835 5.633974 3.925753 2.188323 7.608261 6.571244 7.502471 3.438505 1.095154 2.168283 8.911806 6.259888 4.776385 7.210794 5.080076 8.509668 6.784114 4.356777 0.000000 1.469248 1.061303 4.787743 7.704425 5.657605 3.654500 4.374838 2.417250 2.214283 4.369430 5.559423 1.947342 3.840873 5.534294 6.530900 6.516766 3.241952 4.627515 4.377019 8.834591 3.890046 4.369480 3.773255 5.939004 5.918596 7.482113 3.600998 5.709673 0.000000 5.249731 5.675162 0.990040 7.322309 4.709248 3.801686 4.242037 3.274709 3.956793 5.536269 3.890677 4.433667 1.975673 6.347167 4.975224 6.112467 4.665871 2.442467 3.853470 7.571103 4.759506 3.022021 6.101053 3.101774 7.375464 5.156408 5.746708 2.269573 5.674456 0.000000 6.704580 4.819215 5.634919 10.546829 0.989662 7.348958 7.893524 4.747079 6.179497 8.489802 8.181635 3.928366 4.408627 9.287283 9.013019 9.534109 2.527400 3.232424 1.981064 11.079712 8.186037 7.258591 8.530876 7.976228 9.910607 9.429152 2.411306 3.544282 5.753890 5.629178 0.000000 8.236985 9.742489 7.301521 2.133600 10.862667 6.648504 5.202109 8.177856 7.626527 5.126919 4.229739 9.254195 8.053275 4.096680 2.876749 2.777837 10.046251 8.945935 9.892470 1.107842 7.104616 6.823120 6.129764 4.755548 4.522307 2.381603 10.909189 9.098911 9.214157 7.537964 11.538725 0.000000 7.984979 9.075823 6.870823 2.133553 9.764286 6.654664 5.200658 7.608658 7.331923 5.124351 4.226158 8.520213 7.413087 4.093707 2.873516 2.774963 9.127378 8.099302 8.921656 1.107812 7.325746 6.852162 6.126314 4.749279 4.519990 2.380172 9.924294 8.227486 8.717618 7.041369 10.391881 1.809308 0.000000 8.845483 10.119898 8.361838 2.048099 11.346470 7.654777 6.129926 8.882120 8.391954 5.718032 5.369551 9.753565 8.882426 4.433524 3.961797 3.329442 10.485232 9.675406 10.435953 1.099963 8.136140 7.998183 6.601990 6.056232 4.490325 3.680923 11.228277 9.895878 9.652280 8.636814 11.919171 1.804663 1.804769 0.000000 0.5869810 0.1668745 0.1518564 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 57078 LenC2= 9479 LenP2D= 30561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.29D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -954.562120071645 -954.683899385144 -0.121779313498 -954.819831713561 -0.135932328418 -954.030899132329 0.788932581232 -954.813781909136 -0.782882776807 -954.902629053624 -0.088847144488 -954.903015988134 -0.000386934510 -954.903207051671 -0.000191063537 -954.903231870613 -0.000024818942 -954.903236146415 -0.000004275802 -954.903218944689 0.000017201726 -954.903219400735 -0.000000456046 -954.903219296949 0.000000103786 -954.903219538152 -0.000000241203 -954.903219546497 -0.000000008346 -954.903219546746 -0.000000000248 -954.903219546829 -0.000000000084 -954.903219546857 -0.000000000027 -954.903219547 18 9.514376589632e+02 -5.219583920119e+03 1.820020270757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82302747e-01 7.70364546e-01 1.80429070e+00 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005354690 -0.012478822 -0.076229216 0.014448772 -0.016310077 -0.048532272 0.011197013 -0.009933017 0.031618122 0.010432992 0.004996985 -0.004249878 -0.024330196 0.021682434 0.006774732 -0.003445955 -0.027098508 0.012472803 -0.002858966 -0.004037559 0.001930276 -0.002118079 0.004643513 -0.001901076 -0.007038939 0.002282245 0.057163429 -0.003880758 -0.004316050 -0.006931164 -0.002415973 0.000680671 0.007207444 -0.003295226 0.003725389 0.012200627 -0.007732596 0.006638990 0.001188647 -0.000482621 0.000536145 0.000926492 0.001463640 0.002671795 0.003258051 0.004071248 -0.002189541 -0.012593863 0.004285795 -0.003579333 0.002657126 0.001484077 -0.001709978 -0.007487928 0.005844981 -0.005148716 -0.002003328 0.008706318 0.001346522 -0.010753773 -0.002690148 0.007199020 -0.004649196 0.003470288 0.006121638 -0.008888640 -0.000907083 -0.001600353 -0.001443547 -0.000967985 -0.001304343 0.000348943 0.003451150 0.001263837 -0.001863117 0.002139326 0.003553828 0.005898133 -0.003482876 0.002572614 -0.004326781 -0.000872020 0.001020460 0.006865496 -0.013151824 0.013465582 0.022372561 0.000105897 -0.000409260 -0.006787377 0.003547338 -0.002810348 0.004035728 0.001505985 -0.002095726 0.009202477 -0.004046881 0.006418990 0.005654139 0.002208616 0.004200973 0.006865931 0.076229216 0.013332036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.922243051345 -954.922265097406 -0.000022046061 -954.922264153596 0.000000943810 -954.922265308251 -0.000001154655 -954.922265311837 -0.000000003586 -954.922265325880 -0.000000014043 -954.922265326246 -0.000000000367 -954.922265326279 -0.000000000033 -954.922265326296 -0.000000000017 -954.922265326 9 9.504512842425e+02 -5.170341911693e+03 1.795861527739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O O O 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0.87985 0.84295 0.91512 0.11012 0.22779 0.11810 1.17448 0.81403 0.77650 0.32384 0.77264 0.79273 0.96006 0.04572 0.11891 -0.09602 1.17420 0.81414 0.73402 0.56619 0.89236 0.87948 0.90506 0.25085 0.25737 0.11091 1.17419 0.81416 0.73403 0.55750 0.88057 0.87802 0.92075 0.19838 0.21942 0.21295 1.17450 0.81398 0.78146 0.30192 0.78579 0.77603 0.95358 0.05100 0.09772 -0.11958 1.17435 0.81432 0.74813 0.68581 0.93239 0.92538 0.77732 0.19853 0.17946 0.10242 0.50711 0.25036 0.50743 0.23260 0.51289 0.22177 0.51627 0.25072 0.51163 0.23915 0.51607 0.24777 0.50713 0.23715 0.50764 0.24720 0.43086 0.19233 0.48011 0.15115 0.48151 0.15098 0.51177 0.26873 0.51182 0.26899 0.51314 0.24207 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.346055 -0.395061 -0.460098 -0.266385 -0.424477 -0.649338 0.457933 0.004911 0.284632 -0.359800 -0.406074 0.227396 0.266476 -0.350205 -0.355595 0.317107 -0.584569 -0.589960 0.383593 -0.538104 0.242530 0.259970 0.265344 0.233006 0.249217 0.236161 0.255729 0.245164 0.376812 0.368735 0.367515 0.219503 0.219198 0.244789 0.00000 -3.25301156e-01 7.92718884e-01 2.02725869e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8268 2.0149 5.1528 5.5942 -101.5413 -114.4381 -111.1946 -2.3836 6.2475 -1.6205 7.5167 -5.3801 -2.1366 -2.3836 6.2475 -1.6205 -45.1079 -11.0267 87.1782 -17.1123 79.8410 36.4493 25.2264 0.1389 7.8874 40.5151 -6241.5896 -1045.2684 -1259.5994 -31.4406 211.1552 27.2363 -189.6703 -365.8906 -171.7387 -1151.0089 -1339.0993 -425.0965 -63.2528 4.6316 49.8886 0 -954.9222653 4.22E-9 2.741E-5 5.588482,-3.9999538,-1.5885282,-1.7721364,4.6448419,-1.2047726 C01 [X(C15H14O5)] -0.3253012 0.7927189 2.0272587 @ -0.000005583 0.000012529 0.000067440 0.000035565 -0.000030191 -0.000069975 0.000024620 -0.000011224 0.000018345 0.000015974 0.000018271 0.000030875 0.000005185 0.000004588 0.000006706 0.000009100 -0.000077643 0.000059976 0.000010822 0.000025647 -0.000090343 -0.000019077 0.000019148 -0.000023086 0.000017644 0.000018447 -0.000075324 -0.000006819 0.000002578 0.000022012 0.000005503 0.000003054 0.000012176 0.000002330 0.000009954 0.000147885 -0.000038864 0.000006413 -0.000054025 0.000010648 0.000009521 0.000014557 -0.000011955 -0.000003651 0.000016959 -0.000018451 -0.000019639 -0.000008912 -0.000002136 0.000002795 -0.000031584 -0.000001979 0.000013954 0.000015489 0.000022761 -0.000017853 0.000003535 -0.000014556 -0.000019582 -0.000030004 -0.000006497 0.000007958 0.000004141 0.000007996 0.000019011 0.000003916 0.000002474 0.000002148 0.000001707 -0.000001231 -0.000001760 0.000005033 -0.000003745 -0.000005849 0.000000360 -0.000005669 -0.000005035 -0.000007596 0.000003948 0.000000294 0.000007024 -0.000001561 -0.000002036 -0.000007783 -0.000029992 0.000016303 -0.000030627 -0.000003637 0.000006364 0.000006343 -0.000003263 0.000002082 -0.000008217 0.000000848 0.000001686 -0.000000017 0.000001256 -0.000002901 -0.000000281 -0.000001658 -0.000005380 -0.000006704 260.15749999999986 AuxInfo=1/0/N:20,10,11,14,15,6,17,18,7,19,16,9,12,13,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s7;s7;s2s8;s3s8;s10;s11;s4s14s15;s12;s13;s5s17s18;s4;s6;s6;s10;s11;s14;s15;s17;s18;s2;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000253300 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:20,10,11,14,15,6,17,18,7,19,16,9,12,13,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s7;s7;s2s8;s3s8;s10;s11;s4s14s15;s12;s13;s5s17s18;s4;s6;s6;s10;s11;s14;s15;s17;s18;s2;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23875.inp" -scrdir="/scratch/" chk=000253300-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 000253300 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000060 0.046703 0.014857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.561561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.1068811548 228 536 228 72 72 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 34 34 34 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 0 260.15749999999986 AuxInfo=1/0/N:20,10,11,14,15,6,17,18,7,19,16,9,12,13,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s7;s7;s2s8;s3s8;s10;s11;s4s14s15;s12;s13;s5s17s18;s4;s6;s6;s10;s11;s14;s15;s17;s18;s2;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449903 0.000000 4.275653 4.895172 0.000000 6.844698 8.248835 6.870769 0.000000 6.419128 4.833832 4.801192 10.003758 0.000000 2.399524 4.362867 2.860212 5.780784 6.759070 0.000000 3.202877 5.055432 3.431352 4.247341 7.294413 1.534333 0.000000 2.388027 2.456291 2.444249 7.103758 4.260757 2.654416 3.457153 0.000000 1.305119 2.844752 2.977127 6.476920 5.724902 1.523898 2.515564 1.465667 0.000000 3.265234 5.138714 4.705675 3.686629 8.013523 2.565868 1.422328 4.169461 3.110111 0.000000 4.508845 6.097008 3.347215 3.764544 7.474323 2.569343 1.413099 4.183584 3.611424 2.435061 0.000000 2.783029 1.364787 3.747292 7.977014 3.730961 3.946835 4.661976 1.460308 2.505567 5.072861 5.468971 0.000000 3.739545 3.722397 1.403684 7.298485 3.674958 3.196645 3.860565 1.438496 2.589931 4.869228 4.115388 2.458227 0.000000 4.579284 6.219091 5.637493 2.385652 8.812928 3.863915 2.461221 5.309745 4.424093 1.405343 2.817948 6.141549 5.862894 0.000000 5.551063 7.046664 4.566750 2.499129 8.330740 3.876708 2.466315 5.331396 4.802814 2.826354 1.415059 6.484806 5.259215 2.454113 0.000000 5.576269 7.096896 5.582576 1.405236 8.962077 4.379554 2.845400 5.810205 5.129417 2.444243 2.443687 6.777555 6.032205 1.418255 1.416004 0.000000 4.196466 2.374695 4.240646 8.849423 2.459697 5.157735 5.799345 2.511221 3.819004 6.279096 6.395904 1.413561 2.837158 7.231385 7.343268 7.720299 0.000000 4.874780 4.195236 2.418811 8.237115 2.382925 4.597509 5.167118 2.488795 3.864553 6.107129 5.275954 2.831156 1.402728 6.988878 6.279619 7.067975 2.460969 0.000000 5.042432 3.657558 3.712972 8.952902 1.396399 5.402685 5.991971 2.866634 4.329564 6.705588 6.298713 2.429797 2.434186 7.589105 7.238769 7.833701 1.404799 1.417062 0.000000 7.985146 9.306467 7.296883 1.463633 10.466964 6.657235 5.149573 7.923919 7.444854 4.894692 4.302871 8.870245 7.874036 3.725219 2.888850 2.451896 9.616575 8.700862 9.525649 0.000000 2.467136 4.755436 3.835892 6.215266 7.647168 1.105091 2.172077 3.453637 2.111297 2.829074 3.307064 4.592502 4.155671 4.163469 4.513722 4.853092 5.893120 5.547875 6.273038 7.180833 0.000000 3.269756 4.930348 2.174446 6.266432 6.564260 1.097911 2.171348 2.839948 2.175661 3.465202 2.651223 4.263953 2.902393 4.630323 4.063286 4.870244 5.296736 4.265218 5.281104 6.944614 1.798554 0.000000 2.671779 4.654634 5.189482 4.553909 8.152380 2.758357 2.178985 4.169594 2.961362 1.096007 3.428056 4.866182 5.143729 2.168875 3.922358 3.436884 6.170135 6.382784 6.807763 5.857525 2.740932 3.816035 0.000000 4.935190 6.389876 2.733074 4.663725 7.182561 2.766717 2.169408 4.195355 3.844102 3.428434 1.095256 5.577885 3.795817 3.913186 2.173474 3.434371 6.379803 4.888830 6.076531 4.959609 3.571259 2.391474 4.333550 0.000000 5.069373 6.616397 6.643770 2.562369 9.516993 4.750410 3.460300 6.065105 5.152781 2.185899 3.912098 6.725305 6.748992 1.094336 3.435902 2.166999 7.822596 7.836259 8.306338 4.022681 4.924412 5.606187 2.520229 5.007314 0.000000 6.544017 7.928168 4.948963 2.791312 8.690803 4.741925 3.448889 6.071856 5.695654 3.920547 2.173371 7.248975 5.773525 3.453724 1.094325 2.192542 7.981072 6.662599 7.708195 2.587129 5.417159 4.733606 5.016541 2.491220 4.347714 0.000000 4.803053 2.572146 5.334859 9.596087 2.763921 6.085721 6.706193 3.486859 4.664082 7.038754 7.371112 2.158626 3.931325 7.953589 8.260450 8.525007 1.094530 3.466282 2.197951 10.412060 6.746151 6.307994 6.823144 7.421068 8.440035 8.924102 0.000000 5.869153 5.289292 2.679091 8.620187 2.568532 5.282371 5.769767 3.487959 4.773040 6.815834 5.633974 3.925753 2.188322 7.608260 6.571244 7.502471 3.438505 1.095153 2.168282 8.911805 6.259887 4.776385 7.210794 5.080075 8.509668 6.784113 4.356776 0.000000 1.469248 1.061303 4.787743 7.704424 5.657605 3.654500 4.374838 2.417251 2.214283 4.369430 5.559423 1.947342 3.840873 5.534294 6.530900 6.516766 3.241953 4.627514 4.377019 8.834590 3.890046 4.369480 3.773255 5.939004 5.918596 7.482113 3.600998 5.709673 0.000000 5.249731 5.675163 0.990040 7.322309 4.709249 3.801687 4.242037 3.274709 3.956793 5.536269 3.890677 4.433667 1.975673 6.347167 4.975224 6.112467 4.665871 2.442467 3.853470 7.571103 4.759507 3.022021 6.101053 3.101774 7.375465 5.156408 5.746708 2.269573 5.674457 0.000000 6.704579 4.819215 5.634919 10.546829 0.989663 7.348959 7.893524 4.747079 6.179498 8.489803 8.181635 3.928366 4.408628 9.287284 9.013020 9.534110 2.527401 3.232425 1.981065 11.079712 8.186037 7.258592 8.530876 7.976229 9.910608 9.429152 2.411306 3.544282 5.753891 5.629179 0.000000 8.236984 9.742488 7.301520 2.133600 10.862667 6.648503 5.202108 8.177856 7.626527 5.126919 4.229739 9.254195 8.053274 4.096680 2.876748 2.777836 10.046250 8.945934 9.892469 1.107843 7.104615 6.823119 6.129763 4.755548 4.522307 2.381603 10.909188 9.098910 9.214157 7.537964 11.538725 0.000000 7.984979 9.075823 6.870822 2.133554 9.764286 6.654664 5.200657 7.608658 7.331922 5.124351 4.226158 8.520213 7.413087 4.093707 2.873516 2.774963 9.127378 8.099302 8.921656 1.107813 7.325746 6.852163 6.126313 4.749278 4.519990 2.380172 9.924294 8.227485 8.717618 7.041369 10.391881 1.809308 0.000000 8.845482 10.119897 8.361838 2.048099 11.346469 7.654776 6.129925 8.882120 8.391953 5.718031 5.369551 9.753565 8.882426 4.433524 3.961796 3.329442 10.485231 9.675405 10.435952 1.099962 8.136139 7.998182 6.601989 6.056232 4.490325 3.680923 11.228277 9.895877 9.652279 8.636813 11.919171 1.804663 1.804769 0.000000 C15H14O5 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 0 260.15749999999986 AuxInfo=1/0/N:20,10,11,14,15,6,17,18,7,19,16,9,12,13,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s7;s7;s2s8;s3s8;s10;s11;s4s14s15;s12;s13;s5s17s18;s4;s6;s6;s10;s11;s14;s15;s17;s18;s2;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869811 0.1668745 0.1518564 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= 57078 LenC2= 9479 LenP2D= 30561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.29D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -954.593786716438 -954.704972627342 -0.111185910904 -954.801631813674 -0.096659186332 -954.046003528389 0.755628285286 -954.852145385854 -0.806141857466 -954.919172930020 -0.067027544166 -954.921687567143 -0.002514637123 -954.922115566395 -0.000427999253 -954.922133881964 -0.000018315568 -954.922147016285 -0.000013134321 -954.922216669393 -0.000069653108 -954.922216834155 -0.000000164763 -954.922217031075 -0.000000196920 -954.922217219606 -0.000000188531 -954.922217239271 -0.000000019666 -954.922217239791 -0.000000000520 -954.922217239946 -0.000000000155 -954.922217239959 -0.000000000013 -954.922217240 18 9.504515350048e+02 -5.170342366631e+03 1.795861733232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.33D+02 1.32D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.63D+02 1.90D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.86D-01 7.17D-02. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.04D-04 1.57D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 9.89D-08 1.99D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 8.20D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.42D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.894 -6.150 190.703 -9.320 -14.327 136.703 391.967 -33.855 450.238 -23.109 -58.900 275.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2561.600S 2018-02-15T06:36:07.000+01:00 -18.81887 -18.81553 -18.78960 -18.77305 -18.76547 -10.00016 -9.99950 -9.99596 -9.98882 -9.96053 -9.94977 -9.93157 -9.91904 -9.91278 -9.91142 -9.90409 -9.90369 -9.90239 -9.89910 -9.89832 -0.99866 -0.99480 -0.97876 -0.96482 -0.94104 -0.79024 -0.77499 -0.71962 -0.70003 -0.69014 -0.67608 -0.65600 -0.61876 -0.60204 -0.58225 -0.54973 -0.54174 -0.53362 -0.51505 -0.47748 -0.47269 -0.46972 -0.45590 -0.43502 -0.42259 -0.41832 -0.41082 -0.40133 -0.39759 -0.39142 -0.38609 -0.37491 -0.37250 -0.36952 -0.35625 -0.35485 -0.34912 -0.33361 -0.33015 -0.32914 -0.31957 -0.30773 -0.30362 -0.30113 -0.27576 -0.26948 -0.25802 -0.22320 -0.21923 -0.21873 -0.20440 -0.18652 -0.09723 -0.03700 -0.03487 -0.02335 -0.00670 0.01121 0.01797 0.04598 0.06934 0.09122 0.09576 0.10029 0.10610 0.10958 0.12549 0.13445 0.14340 0.15219 0.15407 0.15822 0.16880 0.16953 0.17233 0.17627 0.18279 0.18927 0.19541 0.19928 0.20303 0.21953 0.22290 0.23225 0.23427 0.23858 0.25186 0.26593 0.27596 0.28202 0.28983 0.29665 0.29935 0.30607 0.31020 0.31166 0.32144 0.32765 0.33748 0.34065 0.34499 0.35320 0.35531 0.36084 0.37612 0.37917 0.39119 0.39692 0.39825 0.39964 0.40117 0.40547 0.41263 0.41904 0.42075 0.42949 0.43913 0.44848 0.45225 0.46401 0.47300 0.49136 0.49901 0.50597 0.51207 0.52630 0.53745 0.55358 0.57089 0.57907 0.59446 0.60625 0.62587 0.63248 0.65325 0.65669 0.66164 0.67933 0.69306 0.70470 0.71956 0.73301 0.74645 0.76148 0.76942 0.77422 0.78457 0.80162 0.81581 0.82112 0.84360 0.85874 0.86857 0.87404 0.90492 0.92567 0.94313 0.97904 0.98101 0.99220 0.99583 1.00819 1.03252 1.04183 1.04690 1.04938 1.05852 1.07035 1.09025 1.09803 1.10469 1.13493 1.15925 1.16599 1.19098 1.19662 1.21870 1.26187 1.30481 1.34743 1.36336 1.41035 1.48578 1.65980 1.69442 1.75045 1.78878 1.79274 22.24141 22.34285 22.49332 22.51318 22.54038 22.55876 22.57263 22.58280 22.63508 22.67180 22.67644 22.68805 22.72159 22.75585 22.78973 41.48365 41.51422 41.54343 41.55909 41.56237 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.346090 -0.395060 -0.460148 -0.266395 -0.424474 -0.649654 0.458004 0.004881 0.284805 -0.359748 -0.406031 0.227305 0.266495 -0.350135 -0.355813 0.317258 -0.584552 -0.589859 0.383640 -0.538152 0.242567 0.260023 0.265394 0.232922 0.249172 0.236211 0.255711 0.245151 0.376812 0.368726 0.367510 0.219515 0.219211 0.244796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.346090 -0.018248 -0.091421 -0.266395 -0.056964 -0.147064 0.458004 0.004881 0.284805 -0.094354 -0.173109 0.227305 0.266495 -0.100962 -0.119602 0.317258 -0.328841 -0.344708 0.383640 0.145370 0.00000 1.55438573e-01 -2.12684859e+00 5.44891787e-01 2.42894186e+02 -6.14973364e+00 1.90703008e+02 -9.32002704e+00 -1.43272391e+01 1.36703481e+02 -8.1329 -2.4805 -0.0009 -0.0008 -0.0008 1.2610 16.8905 21.6333 47.8379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8292 20.6529 47.7663 64.4758 93.6097 124.6530 149.5203 174.0069 202.3723 223.4191 231.0396 253.2872 290.3764 307.3691 313.8898 342.5936 373.5451 384.2342 388.6280 410.8633 416.4330 418.0815 441.0550 502.3671 510.5629 523.4193 549.6233 580.4043 596.2667 609.5633 620.6577 631.3006 641.4097 694.1379 714.5035 728.5666 777.8076 797.4012 807.7896 823.6593 830.7445 850.2661 933.4728 942.8446 974.4253 988.7409 990.1222 1004.5120 1010.9094 1031.1982 1039.9019 1110.5191 1112.3814 1134.8236 1155.7430 1158.9351 1174.5587 1180.0154 1183.7565 1194.2579 1228.1743 1229.2012 1267.6216 1282.0128 1310.8491 1333.3925 1382.0944 1390.7716 1401.8908 1418.2029 1435.2900 1435.9648 1455.0071 1466.1920 1472.9477 1491.3220 1499.6165 1563.4405 1584.0352 1600.8589 1620.9542 1648.2263 2433.5414 2956.2394 3021.2882 3042.6547 3123.1727 3123.2752 3137.2678 3139.4223 3151.5654 3160.1387 3161.4144 3167.2228 3569.0398 3581.5535 6.7208 4.2506 4.8496 5.2119 4.7540 7.2718 5.5829 4.4316 5.7095 4.6132 1.2966 3.2922 4.3718 4.1655 5.0921 5.7093 2.5770 2.2433 2.2103 4.2941 1.4803 1.8941 5.3463 3.5984 6.1493 3.0124 5.9816 7.2313 3.5551 4.7302 3.8433 6.4893 4.0567 3.2330 4.0354 3.4532 4.0652 1.6268 1.8137 2.0198 2.0721 2.0408 1.5618 1.9404 1.3662 6.2222 5.7177 2.7488 3.3183 4.9199 1.0723 1.3956 1.2612 1.5438 1.3572 1.3211 1.6088 1.2472 1.2801 2.7517 2.1612 2.4048 2.5951 1.3350 1.3513 4.5404 5.3341 4.7290 6.4391 3.0922 2.2095 1.1796 1.2443 1.0502 1.0779 3.7912 2.4226 2.5922 6.6843 4.8207 6.3438 4.3641 1.0790 1.0331 1.0652 1.1038 1.0986 1.0964 1.0892 1.0874 1.0924 1.0928 1.0954 1.0962 1.0657 1.0660 0.0011 0.0011 0.0065 0.0128 0.0245 0.0666 0.0735 0.0791 0.1378 0.1357 0.0408 0.1244 0.2172 0.2319 0.2956 0.3948 0.2119 0.1951 0.1967 0.4271 0.1512 0.1951 0.6128 0.5351 0.9444 0.4862 1.0646 1.4352 0.7447 1.0355 0.8723 1.5238 0.9833 0.9178 1.2138 1.0800 1.4490 0.6095 0.6973 0.8073 0.8426 0.8693 0.8018 1.0163 0.7643 3.5839 3.3026 1.6342 1.9980 3.0824 0.6832 1.0140 0.9195 1.1714 1.0681 1.0454 1.3077 1.0232 1.0568 2.3123 1.9207 2.1408 2.4569 1.2927 1.3681 4.7562 6.0032 5.3893 7.4559 3.6643 2.6818 1.4331 1.5521 1.3302 1.3779 4.9678 3.2099 3.7332 9.8818 7.2789 9.8206 6.9851 3.7648 5.3197 5.7287 6.0206 6.3137 6.3014 6.3160 6.3144 6.3925 6.4298 6.4505 6.4787 7.9982 8.0566 0.4298 0.9804 0.4655 0.6442 2.9713 1.7133 2.0633 0.4300 3.9552 0.8122 0.5516 9.8407 4.1904 11.6566 5.7051 8.5192 7.6490 23.5181 36.1731 1.2149 116.4052 88.8680 4.3809 7.3061 8.8156 11.5465 30.6665 18.3460 0.6665 25.6365 20.2684 1.2766 7.2275 28.3043 15.4592 9.7578 34.6074 4.4074 26.5128 18.7259 61.9241 29.6203 3.3298 8.2996 2.5742 38.2430 52.4994 17.0570 59.6558 51.9916 139.8504 5.6683 0.2702 365.0805 4.5886 15.2122 9.3400 58.6315 93.8363 14.2803 208.5078 102.1543 14.4553 13.2731 2.7217 230.5681 10.6701 38.7153 10.9585 9.6909 119.1947 16.1766 37.8255 12.7961 61.7861 211.4528 104.4861 13.8241 9.5994 227.9427 51.2999 678.2408 456.3962 70.6134 16.4960 50.8872 23.3765 6.0274 1.8570 12.0690 2.6701 3.4547 17.0210 3.5769 40.9989 71.7435 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.09 -0.11 0.04 -0.01 -0.01 -0.01 -0.09 -0.13 -0.17 0.10 0.09 0.26 0.10 0.15 0.00 -0.09 -0.07 -0.04 -0.05 -0.05 0.03 -0.04 -0.05 -0.02 -0.08 -0.09 -0.06 -0.01 0.00 -0.05 -0.04 -0.05 0.07 0.00 0.00 0.05 -0.04 -0.05 -0.10 0.04 0.04 -0.10 0.01 -0.01 -0.12 0.05 0.04 0.15 0.05 0.07 0.13 0.01 0.02 0.18 0.05 0.08 -0.20 0.11 0.10 0.02 -0.10 -0.04 0.01 -0.11 -0.10 -0.04 -0.01 0.00 -0.03 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