Gaussian 09 GINC-KIMIK2020 CBGUSER 000188308 EM64L-G09RevD.01 25-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 276.15689999999984 0 1 AuxInfo=1/0/N:15,16,19,20,8,14,10,21,11,18,7,12,9,17,13,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;;s7;s2s8s9;s1s9;s3s9;s12;s10;s10;s4s13;s5s14s17;s15;s16;s6s19s20;s7;s8;s8;s14;s15;s16;s19;s20;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21049.inp" -scrdir="/scratch/" chk=000188308.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 000188308 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 19 19 20 20 7 12 11 13 30 17 31 18 32 21 33 8 10 22 11 23 24 11 12 13 15 16 14 17 18 25 19 26 20 27 18 21 28 21 29 1.4832 1.3568 1.208 1.3494 1.0109 1.3919 0.9961 1.3563 1.0074 1.3717 0.9895 1.52 1.5041 1.1156 1.5231 1.1111 1.1118 1.4684 1.4197 1.4125 1.4071 1.4019 1.4041 1.4109 1.3962 1.0881 1.3902 1.0912 1.3961 1.093 1.4131 1.4075 1.0882 1.4021 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 17 18 21 1 1 1 8 8 10 7 7 7 11 11 23 11 11 12 7 7 15 2 2 8 1 1 9 3 3 9 12 12 18 10 10 19 10 10 20 4 4 13 5 5 14 15 15 21 16 16 21 6 6 19 1 3 4 5 6 7 7 7 7 7 7 8 8 8 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 21 21 21 12 30 31 32 33 8 10 22 10 22 22 11 23 24 23 24 24 12 13 13 15 16 16 8 9 9 9 14 14 9 17 17 18 25 25 19 26 26 20 27 27 13 18 18 14 17 17 21 28 28 21 29 29 19 20 20 118.0276 110.8513 108.1915 110.7617 112.3029 111.0235 103.8353 104.0521 113.0654 111.7254 112.4758 112.29 110.379 111.3013 109.8752 108.2694 104.416 120.8552 122.0681 117.053 119.312 120.5783 120.1096 120.7289 125.529 113.7069 122.9259 113.7536 123.3205 118.7851 120.5775 120.6239 118.0229 120.8295 121.133 120.4534 120.1045 119.4419 120.5474 119.4842 119.9638 119.6778 120.0304 120.0727 118.047 121.2019 120.751 118.3487 121.9907 119.66 118.2246 120.5294 121.2456 115.0491 122.6382 122.3127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 30 30 31 31 32 32 33 33 1 1 1 10 10 10 22 22 22 1 1 8 8 22 22 7 7 23 23 24 24 12 12 13 13 11 11 13 13 11 11 12 12 7 7 16 16 7 7 15 15 1 1 9 9 3 3 9 9 12 12 25 25 10 10 26 26 10 10 27 27 4 4 13 13 15 15 28 28 16 16 29 29 1 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 12 12 13 13 17 17 18 18 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 8 10 22 9 14 9 17 13 18 14 17 19 20 11 23 24 11 23 24 11 23 24 15 16 15 16 15 16 2 9 2 9 2 9 2 8 2 8 1 14 1 14 3 17 3 17 19 26 19 26 20 27 20 27 18 25 18 25 4 18 4 18 5 17 5 17 21 28 21 28 21 29 21 29 5 14 5 14 6 20 6 20 6 19 6 19 40.6519 162.4492 -79.6785 -12.2739 167.6334 174.8109 -6.521 -92.5436 92.8308 -173.2069 6.8072 -179.4774 0.5434 -53.3714 -176.3442 68.1945 -169.6096 67.4176 -48.0436 62.2963 -60.6765 -176.1377 141.7485 -38.3941 -97.8243 82.0331 29.8783 -150.2642 -143.4078 38.6364 -20.152 161.8923 93.309 -84.6468 171.7563 -10.403 -10.0673 167.7735 -3.7701 176.3313 177.965 -1.9335 4.4045 -174.263 -177.3533 3.9793 179.1344 -0.6959 -0.7238 179.446 -179.4957 1.2868 0.3606 -178.8568 -179.3303 -0.7029 0.5767 179.2041 1.9798 176.6031 -179.3768 -4.7535 178.7802 -1.2338 0.1572 -179.8568 0.6014 -179.6773 -179.5672 0.154 0.1035 -179.6844 179.3172 -0.4707 -2.0854 177.9291 -176.6896 3.3249 179.8898 -0.1309 0.1619 -179.8588 179.7567 -0.221 -0.457 179.5653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9560 LenP2D= 31109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.03D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00506 0.00804 0.01512 0.01636 0.01677 0.01797 0.01934 0.01967 0.02009 0.02014 0.02037 0.02062 0.02065 0.02071 0.02084 0.02086 0.02098 0.02107 0.02111 0.02121 0.02144 0.02232 0.02295 0.02538 0.02981 0.04094 0.04815 0.05132 0.05903 0.08560 0.09285 0.10488 0.15772 0.15837 0.15989 0.15997 0.16000 0.16001 0.16012 0.16069 0.16135 0.16381 0.19283 0.22008 0.22120 0.23129 0.23626 0.24270 0.24533 0.24595 0.24776 0.24913 0.24993 0.24998 0.25064 0.25243 0.26255 0.29102 0.29443 0.32037 0.32123 0.32358 0.32439 0.32812 0.34496 0.34697 0.34958 0.35032 0.35124 0.35676 0.38445 0.40856 0.41213 0.41680 0.42878 0.43694 0.43821 0.44818 0.44926 0.45149 0.45601 0.46075 0.46337 0.47680 0.48152 0.48910 0.49678 0.49933 0.50718 0.52114 0.54521 0.91702 RFO step: Lambda=-1.59553621D-07. 1 2 3 0.00171117 0.00000196 0.00000000 0.00000161 0.00000127 0.00000127 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 A56 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 2.83759 2.64197 2.38986 2.62284 1.88625 2.71873 1.87731 2.63068 1.88045 2.65517 1.86958 2.90498 2.85749 2.09776 2.90464 2.08484 2.09518 2.80272 2.72295 2.70458 2.67776 2.67636 2.66286 2.66670 2.65588 2.06205 2.66228 2.07270 2.66390 2.06936 2.67442 2.67096 2.06675 2.67803 2.07481 2.01922 1.88184 1.92138 1.89813 1.93694 1.89464 1.87403 1.86492 1.99100 1.91034 1.92418 1.95774 1.93198 1.90660 1.89404 1.89815 1.87312 2.09580 2.15147 2.03378 2.09991 2.10882 2.07371 2.09850 2.18162 2.00201 2.13612 2.00107 2.14598 2.11277 2.06902 2.10108 2.07285 2.10010 2.10962 2.11397 2.09017 2.07904 2.10737 2.08560 2.08982 2.08302 2.08026 2.11359 2.09005 2.09861 2.09450 2.08296 2.12291 2.07727 2.08762 2.09558 2.09998 2.03814 2.14441 2.10061 0.88725 3.04751 -1.17143 -0.34825 2.78895 3.00637 -0.16218 -1.61276 1.64798 -2.96730 0.16834 -3.13681 -0.00187 -1.00928 -3.12763 1.09667 -3.09789 1.06696 -0.99193 1.02032 -1.09803 3.12627 2.37027 -0.81314 -1.81274 1.28704 0.34479 -2.83863 -2.58537 0.60307 -0.44539 2.74305 1.58699 -1.50776 -3.13706 -0.04488 -0.06814 3.02404 -0.09920 3.04715 3.11029 -0.02654 0.12696 -2.98718 -3.08491 0.08414 3.08638 -0.05466 -0.01423 3.12792 -3.09739 0.07473 0.00300 -3.10806 3.14011 -0.03886 -0.00590 3.09831 0.03623 3.05634 -3.13213 -0.11203 3.11726 -0.01840 0.01326 -3.12240 0.01210 -3.13896 -3.13005 0.00208 0.01009 -3.12915 3.12108 -0.01816 -0.03775 3.09788 -3.05804 0.07759 3.13644 0.00132 0.00406 -3.13106 3.13618 -0.01230 -0.00778 3.12694 -0.00005 -0.00009 0.00008 0.00007 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00006 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00010 0.00028 0.00028 0.00001 0.00012 -0.00002 0.00025 0.00003 0.00011 0.00003 -0.00010 0.00003 0.00001 0.00004 -0.00002 -0.00005 -0.00024 0.00006 -0.00006 0.00000 0.00000 0.00007 -0.00012 -0.00010 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00039 -0.00017 -0.00021 -0.00019 -0.00020 0.00043 -0.00010 -0.00009 -0.00002 -0.00009 -0.00013 -0.00005 -0.00029 0.00031 -0.00015 -0.00007 0.00026 -0.00012 0.00009 0.00003 -0.00003 0.00004 -0.00002 -0.00015 0.00014 0.00001 0.00029 -0.00018 -0.00012 -0.00007 0.00000 0.00006 0.00005 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00008 -0.00008 0.00004 0.00000 -0.00004 0.00004 -0.00007 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00002 0.00005 -0.00003 -0.00002 -0.00211 -0.00194 -0.00219 0.00203 0.00212 -0.00003 -0.00037 -0.00007 -0.00008 -0.00013 -0.00005 0.00019 0.00025 0.00043 0.00086 0.00052 0.00027 0.00070 0.00036 0.00052 0.00095 0.00061 -0.00068 -0.00077 -0.00022 -0.00031 -0.00046 -0.00054 0.00128 0.00135 0.00079 0.00085 0.00098 0.00105 -0.00157 -0.00165 -0.00170 -0.00178 -0.00006 -0.00017 0.00006 -0.00005 -0.00032 0.00003 -0.00045 -0.00011 -0.00009 -0.00021 -0.00001 -0.00013 0.00010 0.00023 0.00002 0.00014 0.00007 -0.00008 0.00017 0.00002 0.00047 0.00048 0.00013 0.00014 -0.00006 -0.00014 0.00009 0.00001 -0.00002 -0.00001 0.00009 0.00011 0.00001 -0.00001 -0.00011 -0.00013 -0.00009 -0.00001 -0.00010 -0.00002 0.00011 0.00005 0.00010 0.00004 -0.00010 -0.00004 -0.00008 -0.00002 0.00003 -0.00013 -0.00004 0.00001 0.00005 0.00001 0.00004 -0.00008 0.00002 -0.00003 0.00000 0.00006 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 -0.00013 0.00002 0.00003 -0.00006 0.00003 0.00004 -0.00009 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00000 0.00005 -0.00004 -0.00003 0.00000 -0.00004 0.00012 -0.00003 -0.00007 -0.00007 0.00017 -0.00018 0.00005 0.00000 0.00025 -0.00020 0.00006 -0.00033 0.00004 -0.00007 0.00012 0.00021 0.00004 -0.00001 0.00007 -0.00007 0.00017 -0.00012 -0.00003 0.00009 -0.00003 -0.00006 -0.00008 0.00001 0.00006 -0.00001 -0.00005 0.00005 -0.00006 -0.00005 0.00011 0.00002 -0.00005 0.00002 0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00005 -0.00007 0.00007 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-0.00005 0.00001 0.00004 -0.00007 -0.00002 0.00000 -0.00002 0.00052 -0.00020 -0.00027 -0.00027 -0.00003 0.00025 -0.00005 -0.00008 0.00023 -0.00029 -0.00006 -0.00037 -0.00024 0.00024 -0.00003 0.00014 0.00030 -0.00013 0.00016 -0.00004 0.00014 -0.00008 -0.00005 -0.00006 0.00010 -0.00004 0.00022 -0.00017 -0.00005 -0.00008 -0.00004 0.00011 -0.00001 -0.00006 0.00008 0.00003 -0.00003 0.00000 0.00005 0.00007 -0.00013 0.00003 0.00002 -0.00005 0.00005 -0.00011 0.00006 -0.00003 -0.00004 0.00007 -0.00005 0.00003 0.00002 0.00002 -0.00007 0.00005 -0.00224 -0.00184 -0.00198 0.00287 0.00227 0.00048 -0.00027 0.00052 0.00055 0.00048 0.00030 0.00040 0.00037 -0.00030 0.00017 -0.00020 -0.00056 -0.00009 -0.00046 -0.00041 0.00005 -0.00031 -0.00352 -0.00320 -0.00309 -0.00278 -0.00336 -0.00304 0.00250 0.00236 0.00193 0.00179 0.00234 0.00220 -0.00217 -0.00203 -0.00245 -0.00231 -0.00069 -0.00004 -0.00044 0.00021 -0.00060 0.00016 -0.00088 -0.00012 0.00024 0.00025 -0.00007 -0.00006 -0.00023 -0.00016 0.00009 0.00016 0.00043 0.00033 -0.00018 -0.00027 0.00077 0.00074 0.00003 0.00000 -0.00014 0.00005 -0.00004 0.00014 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00008 -0.00008 0.00019 0.00001 0.00022 0.00004 0.00006 0.00009 0.00003 0.00006 -0.00004 -0.00007 -0.00005 -0.00008 2.83755 2.64174 2.39010 2.62313 1.88631 2.71886 1.87733 2.63085 1.88050 2.65526 1.86961 2.90495 2.85750 2.09778 2.90462 2.08481 2.09513 2.80235 2.72304 2.70456 2.67771 2.67640 2.66296 2.66649 2.65576 2.06204 2.66230 2.07268 2.66385 2.06936 2.67446 2.67089 2.06673 2.67803 2.07479 2.01974 1.88163 1.92110 1.89787 1.93691 1.89490 1.87398 1.86484 1.99123 1.91005 1.92412 1.95737 1.93174 1.90684 1.89401 1.89829 1.87341 2.09567 2.15163 2.03374 2.10005 2.10874 2.07366 2.09844 2.18173 2.00197 2.13634 2.00090 2.14593 2.11268 2.06898 2.10119 2.07284 2.10004 2.10969 2.11400 2.09014 2.07905 2.10742 2.08567 2.08969 2.08305 2.08028 2.11354 2.09011 2.09850 2.09456 2.08293 2.12287 2.07735 2.08756 2.09562 2.10000 2.03817 2.14433 2.10066 0.88502 3.04567 -1.17341 -0.34538 2.79122 3.00685 -0.16245 -1.61225 1.64853 -2.96682 0.16864 -3.13641 -0.00150 -1.00958 -3.12746 1.09647 -3.09844 1.06686 -0.99239 1.01991 -1.09797 3.12596 2.36675 -0.81634 -1.81583 1.28426 0.34143 -2.84167 -2.58288 0.60543 -0.44346 2.74484 1.58932 -1.50556 -3.13923 -0.04691 -0.07058 3.02173 -0.09989 3.04711 3.10986 -0.02633 0.12636 -2.98702 -3.08578 0.08402 3.08661 -0.05441 -0.01430 3.12786 -3.09762 0.07457 0.00308 -3.10790 3.14054 -0.03853 -0.00608 3.09804 0.03701 3.05708 -3.13211 -0.11203 3.11712 -0.01835 0.01322 -3.12226 0.01208 -3.13895 -3.13008 0.00207 0.01007 -3.12916 3.12099 -0.01824 -0.03756 3.09789 -3.05782 0.07763 3.13649 0.00141 0.00410 -3.13099 3.13614 -0.01237 -0.00782 3.12686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000018 0.006803 0.001711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.647814e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 19 19 20 20 7 12 11 13 30 17 31 18 32 21 33 8 10 22 11 23 24 11 12 13 15 16 14 17 18 25 19 26 20 27 18 21 28 21 29 1.5016 1.3981 1.2647 1.3879 0.9982 1.4387 0.9934 1.3921 0.9951 1.4051 0.9893 1.5373 1.5121 1.1101 1.5371 1.1033 1.1087 1.4831 1.4409 1.4312 1.417 1.4163 1.4091 1.4112 1.4054 1.0912 1.4088 1.0968 1.4097 1.0951 1.4152 1.4134 1.0937 1.4172 1.0979 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 17 18 21 1 1 1 8 8 10 7 7 7 11 11 23 11 11 12 7 7 15 2 2 8 1 1 9 3 3 9 12 12 18 10 10 19 10 10 20 4 4 13 5 5 14 15 15 21 16 16 21 6 6 19 1 3 4 5 6 7 7 7 7 7 7 8 8 8 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 21 21 21 12 30 31 32 33 8 10 22 10 22 22 11 23 24 23 24 24 12 13 13 15 16 16 8 9 9 9 14 14 9 17 17 18 25 25 19 26 26 20 27 27 13 18 18 14 17 17 21 28 28 21 29 29 19 20 20 115.6928 107.8214 110.0868 108.7551 110.9784 108.555 107.3741 106.8519 114.076 109.4545 110.2476 112.1704 110.6945 109.2398 108.5205 108.7562 107.3216 120.0805 123.2701 116.527 120.3161 120.8267 118.8148 120.235 124.9979 114.7068 122.3909 114.6528 122.9558 121.0526 118.5462 120.3831 118.7655 120.3271 120.872 121.1215 119.758 119.1205 120.7434 119.496 119.7376 119.3483 119.1903 121.0997 119.7513 120.2417 120.0062 119.3449 121.6339 119.0189 119.6116 120.0681 120.3202 116.7771 122.8656 120.3562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 30 30 31 31 32 32 33 33 1 1 1 10 10 10 22 22 22 1 1 8 8 22 22 7 7 23 23 24 24 12 12 13 13 11 11 13 13 11 11 12 12 7 7 16 16 7 7 15 15 1 1 9 9 3 3 9 9 12 12 25 25 10 10 26 26 10 10 27 27 4 4 13 13 15 15 28 28 16 16 29 1 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 12 12 13 13 17 17 18 18 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 8 10 22 9 14 9 17 13 18 14 17 19 20 11 23 24 11 23 24 11 23 24 15 16 15 16 15 16 2 9 2 9 2 9 2 8 2 8 1 14 1 14 3 17 3 17 19 26 19 26 20 27 20 27 18 25 18 25 4 18 4 18 5 17 5 17 21 28 21 28 21 29 21 29 5 14 5 14 6 20 6 20 6 19 6 50.8359 174.6094 -67.1179 -19.9534 159.7949 172.2525 -9.2923 -92.4045 94.4223 -170.0138 9.6452 -179.7261 -0.1071 -57.8276 -179.1998 62.8345 -177.4958 61.132 -56.8337 58.46 -62.9122 179.1221 135.8064 -46.5897 -103.8622 73.7417 19.7548 -162.6413 -148.131 34.5534 -25.5189 157.1654 90.9276 -86.3881 -179.7404 -2.5716 -3.904 173.2648 -5.6836 174.5891 178.2068 -1.5206 7.2744 -171.1526 -176.7522 4.8209 176.8364 -3.1317 -0.8153 179.2167 -177.4675 4.2819 0.1718 -178.0789 179.915 -2.2268 -0.3383 177.5199 2.0761 175.1152 -179.458 -6.4189 178.6056 -1.0542 0.7595 -178.9004 0.6931 -179.8493 -179.3387 0.1189 0.5782 -179.287 178.8246 -1.0406 -2.1627 177.4955 -175.2126 4.4456 179.7047 0.0756 0.2328 -179.3963 179.6897 -0.7045 -0.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:15,16,19,20,8,14,10,21,11,18,7,12,9,17,13,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;;s7;s2s8s9;s1s9;s3s9;s12;s10;s10;s4s13;s5s14s17;s15;s16;s6s19s20;s7;s8;s8;s14;s15;s16;s19;s20;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.112359 0.000000 4.810400 2.667861 0.000000 5.522711 5.240820 2.787141 0.000000 4.672019 6.464764 4.807593 2.813001 0.000000 6.200446 8.738091 10.546916 11.640895 10.454221 0.000000 1.483209 3.575321 5.074995 6.422504 6.009547 5.644968 0.000000 2.475453 2.378964 4.341419 6.199145 6.391586 6.390691 1.519992 0.000000 2.439293 2.382687 2.377244 3.718728 4.196384 8.288973 2.840407 2.504931 0.000000 2.351445 4.852050 6.497862 7.738544 7.003356 4.141480 1.504130 2.522741 4.232083 0.000000 2.913861 1.207998 2.844036 4.942778 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7.545629 6.952329 0.000000 3.658507 5.202257 3.710748 2.461461 1.392096 9.989529 4.853917 5.144264 2.869404 6.072061 4.348281 2.422173 2.461184 1.405429 7.173145 6.437454 1.415243 0.000000 4.792155 6.982700 8.946685 10.263523 9.424276 2.400274 3.842044 4.726325 6.700506 2.460952 6.145758 6.110097 8.108022 7.062543 1.408815 2.828046 8.847902 8.391817 0.000000 4.244929 6.958647 8.732288 9.774451 8.717549 2.478632 3.843916 4.540214 6.368077 2.456459 5.987532 5.594846 7.758580 6.403994 2.820022 1.409676 8.341778 7.763381 2.455728 0.000000 5.031442 7.520371 9.450847 10.632488 9.621797 1.405057 4.345183 5.136223 7.117666 2.833971 6.624080 6.409781 8.536988 7.275344 2.436014 2.443303 9.195201 8.647127 1.413411 1.417153 0.000000 2.110339 3.769295 5.113191 6.450102 6.149016 6.213723 1.110087 2.175352 3.017063 2.163480 2.783564 2.752757 4.294391 3.900352 2.646365 3.443382 5.112539 4.946576 4.048993 4.610653 4.846699 0.000000 3.437077 2.568544 5.054374 7.146145 7.512841 6.386510 2.186086 1.103252 3.434384 2.840286 2.158020 3.886513 4.692342 5.292821 3.422837 3.677310 5.896800 6.151551 4.544484 4.744949 5.100140 2.540169 0.000000 2.725435 2.955676 4.917685 6.598512 6.686910 6.351739 2.171562 1.108724 3.009476 2.787158 2.165129 3.177236 4.294511 4.472412 3.941841 2.991397 5.291087 5.383593 4.937894 4.216434 5.044679 3.089657 1.781800 0.000000 2.564781 5.870516 5.324419 4.635400 2.670081 8.288798 4.011384 4.839855 3.486213 4.808914 4.707380 2.174655 3.938742 1.091190 5.882626 4.988681 3.438007 2.177101 6.915193 6.159576 7.030901 4.245220 5.872773 4.995009 0.000000 3.959391 5.571994 7.399416 8.850458 8.347964 4.564828 2.748147 3.691560 5.363554 2.180314 4.810256 5.007393 6.677818 6.058172 1.096823 3.435155 7.508740 7.235766 2.166042 3.916788 3.426585 2.404116 3.449058 4.364245 6.131805 0.000000 2.635018 5.514347 6.928112 7.808221 6.857304 4.644304 2.753322 3.250071 4.589674 2.175356 4.440142 3.795897 5.895590 4.585617 3.431691 1.095056 6.401150 5.865247 3.922892 2.172038 3.435625 3.792126 3.894517 2.712216 4.489157 4.341043 0.000000 5.745406 7.722745 9.735760 11.112095 10.300753 2.594137 4.729448 5.592035 7.565422 3.459485 6.965223 7.025139 8.950928 7.970645 2.190238 3.921538 9.716349 9.280079 1.093675 3.438795 2.166472 4.753119 5.277526 5.894731 7.816083 2.516350 5.016331 0.000000 4.914720 7.673726 9.371587 10.287679 9.119470 2.743786 4.723438 5.303632 7.026582 3.449662 6.706106 6.207067 8.371519 6.903640 3.917906 2.177979 8.874809 8.241817 3.451161 1.097943 2.187416 5.576423 5.574245 4.794783 6.591582 5.014633 2.503016 4.343803 0.000000 5.674428 3.763367 0.998160 2.212402 4.698258 11.747732 6.039572 5.453064 3.260121 7.534716 3.944254 4.378919 1.941834 4.609993 8.470936 8.203593 2.391863 3.795864 9.839129 9.608942 10.346056 5.935631 6.042439 5.868412 5.677956 8.256502 7.758806 10.623015 10.229382 0.000000 6.066036 5.636623 3.126128 0.993428 3.188899 12.403954 6.965837 6.660439 4.218648 8.340352 5.388486 4.690369 2.930552 4.212073 9.476588 8.702173 2.009588 2.945534 10.762853 10.081356 11.031015 7.065957 7.525051 6.807951 5.070266 9.465722 8.027739 11.658989 10.511507 2.549787 0.000000 5.571094 6.820797 4.729789 2.286628 0.995089 11.813378 6.780993 7.064392 4.669462 7.982219 6.136421 4.371171 3.845690 3.232148 9.038901 8.320460 2.447644 1.954206 10.245330 9.607869 10.498070 6.781149 8.045954 7.298449 3.624826 9.049872 7.714768 11.104761 10.031594 4.389885 2.646635 0.000000 6.714254 9.275354 11.216682 12.294162 11.106049 0.989340 6.207044 6.892411 8.868382 4.712493 8.395752 8.091525 10.272664 8.841361 4.418452 3.940114 10.858547 10.225275 3.243116 2.542319 1.987039 6.796478 6.866349 6.599049 8.480435 5.372847 4.664783 3.566731 2.384739 12.109180 12.615810 12.025804 0.000000 0.7477440 0.1362199 0.1200830 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9484 LenP2D= 30730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.48744475863 -1028.39898055749 0.088464201147 -1028.68327823413 -0.284297676641 -1028.78392042193 -0.100642187801 -1028.83523205397 -0.051311632044 -1028.84219621363 -0.006964159656 -1028.84299129158 -0.000795077950 -1028.84318512299 -0.000193831410 -1028.84320033060 -0.000015207614 -1028.84315368826 0.000046642346 -1028.84315364614 0.000000042121 -1028.84315424373 -0.000000597598 -1028.84315439405 -0.000000150314 -1028.84315442895 -0.000000034906 -1028.84315442994 -0.000000000983 -1028.84315443000 -0.000000000060 -1028.84315443002 -0.000000000020 -1028.84315443000 0.000000000013 -1028.84315443 18 1.025209024886e+03 -5.607911056555e+03 1.953924900429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31653039e-01 -9.78286107e-01 -1.28793077e+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 8 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 -0.017238047 -0.004340064 -0.002134207 0.032284273 0.078516874 0.011445275 0.032384976 0.023660516 0.000101856 0.029022235 0.000322370 -0.010240230 0.028892557 -0.023369956 -0.003938137 -0.027088407 -0.006764760 -0.007970176 -0.002528778 -0.009557686 0.001786291 -0.008259841 0.010103758 -0.004885147 -0.000195337 -0.000706892 0.001978228 0.003261901 0.003918048 0.012133698 -0.030963133 -0.060815947 -0.007483739 0.012709105 -0.008505252 -0.003571300 -0.003734680 -0.021767851 -0.000449514 0.000026234 0.002532729 0.000019475 0.004395135 0.003227597 0.003849032 0.008534491 -0.000399598 -0.006889198 -0.028568067 0.003303244 0.005056645 -0.009256984 0.014667471 0.002184832 -0.003221145 -0.000153172 -0.000862870 0.001510724 0.001437934 0.002030671 0.000757149 0.003181743 0.004905050 -0.004244119 0.005693835 -0.003419175 0.003896420 -0.003637782 0.001522016 0.000035481 -0.004743850 0.001353326 -0.000879251 -0.001320189 0.000727396 0.001479636 0.001286393 0.003250801 0.000732834 -0.000829419 0.000235634 -0.003394278 0.000023394 0.001029030 -0.002601069 -0.003835265 -0.006783689 -0.012266093 -0.000587052 0.000525340 0.005642874 -0.000143742 0.002808551 -0.011203759 -0.000870201 0.000810854 0.000076963 0.000472773 0.000873383 0.078516874 0.014317311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.85989748944 -1028.86027816444 -0.000380675003 -1028.86027550479 0.000002659654 -1028.86028008497 -0.000004580180 -1028.86027492140 0.000005163567 -1028.86027397310 0.000000948306 -1028.86027537338 -0.000001400283 -1028.86027540653 -0.000000033150 -1028.86027544911 -0.000000042576 -1028.86027545103 -0.000000001927 -1028.86027545110 -0.000000000068 -1028.86027545112 -0.000000000020 -1028.86027545 12 1.024162109071e+03 -5.554672389292e+03 1.927817688242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828016 -18.813579 -18.806714 -18.803000 -18.799923 -18.741574 -9.995491 -9.994991 -9.987497 -9.985562 -9.976832 -9.976618 -9.975682 -9.927792 -9.919841 -9.918257 -9.917749 -9.916808 -9.913792 -9.911640 -9.909916 -1.011148 -0.993285 -0.982575 -0.977655 -0.976418 -0.936745 -0.797206 -0.787221 -0.738514 -0.711024 -0.689861 -0.688185 -0.674415 -0.613386 -0.596345 -0.578084 -0.573369 -0.546082 -0.530763 -0.518991 -0.512726 -0.501994 -0.483507 -0.464272 -0.453930 -0.434649 -0.422632 -0.419306 -0.403541 -0.399698 -0.392188 -0.386033 -0.376821 -0.375524 -0.363405 -0.360298 -0.353829 -0.350840 -0.344177 -0.339862 -0.333530 -0.319022 -0.314488 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5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85927 0.94629 0.93024 0.99225 1.16457 1.26055 0.20189 0.35101 0.43448 1.13255 0.85912 0.97909 0.86371 1.31939 1.08334 0.95755 0.40754 0.23641 0.34868 1.13235 0.85934 0.95669 0.89925 1.03626 1.12282 1.28443 0.22761 0.35400 0.49949 1.13232 0.85949 0.94181 0.92038 1.00843 1.33240 1.10516 0.29153 0.52254 0.36573 1.13231 0.85942 0.95091 0.89802 1.03450 1.12329 1.29568 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0.81394 0.77430 0.31336 0.92434 0.81245 0.80024 -0.09691 -0.02609 0.19653 1.17434 0.81412 0.74909 0.54146 0.92982 0.79872 0.90094 0.09880 0.22677 0.10994 1.17432 0.81413 0.74376 0.54067 0.91213 0.81986 0.90261 0.07516 0.26862 0.13768 1.17449 0.81404 0.77694 0.32234 0.76087 0.81525 0.94513 -0.00924 0.16759 -0.05009 0.51486 0.24679 0.50571 0.23449 0.50504 0.24203 0.50548 0.20969 0.51545 0.24816 0.51358 0.23601 0.51094 0.23543 0.51312 0.26627 0.47453 0.15419 0.47586 0.14264 0.47387 0.15229 0.48446 0.16004 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 O 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 -0.272922 -0.187383 -0.372253 -0.479787 -0.412244 -0.429930 -0.218120 -0.542582 0.142706 0.516702 0.095888 0.295966 0.135132 -0.570896 -0.436286 -0.346792 -0.259397 0.313393 -0.343989 -0.388947 0.282672 0.238355 0.259797 0.252933 0.284831 0.236388 0.250407 0.253632 0.220612 0.371283 0.381492 0.373840 0.355499 0.00000 5.50460493e-01 -1.04431295e+00 -9.82377653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3991 -2.6544 -2.4970 3.9036 -87.8820 -140.5715 -110.9041 -4.5653 1.7079 3.6560 25.2372 -27.4523 2.2151 -4.5653 1.7079 3.6560 205.5806 -34.5154 -8.1514 -30.2421 -43.4045 -123.8381 -30.1534 3.2135 -4.0694 -23.3240 -7522.7184 -1734.3892 -358.7133 164.4843 202.2987 -20.3684 -88.2442 3.9702 -55.4947 -1727.8499 -1293.4989 -313.5012 125.5925 31.1533 38.6316 0 -1028.8602755 7.988E-9 4.038E-5 18.7632247,-20.410097,1.6468724,-3.3942133,1.2697493,2.7181535 C01 [X(C15H12O6)] 0.5504605 -1.0443129 -0.9823777 @ 0.000069501 0.000042893 0.000077367 0.000027268 0.000070384 0.000036075 0.000004168 0.000088356 -0.000010840 0.000044575 -0.000004547 0.000045336 -0.000004934 -0.000026916 -0.000017655 -0.000010197 -0.000000897 -0.000006547 -0.000007716 -0.000085605 -0.000051994 0.000019197 0.000096961 -0.000070501 -0.000027106 0.000115507 0.000016608 -0.000008275 0.000019939 0.000050457 -0.000021024 -0.000167086 0.000006706 -0.000076749 -0.000002854 -0.000035743 -0.000011992 -0.000149207 0.000015185 0.000033033 -0.000047383 -0.000004075 0.000022584 -0.000026342 -0.000014094 -0.000014869 0.000006737 0.000000970 -0.000037211 0.000062900 -0.000023008 -0.000051186 0.000022551 -0.000011107 -0.000050252 -0.000016685 -0.000011069 -0.000004437 -0.000012862 -0.000032331 0.000055690 0.000013864 0.000030121 0.000014263 0.000024073 0.000004049 -0.000002896 -0.000013548 -0.000001998 -0.000000449 -0.000028512 0.000011894 -0.000004568 0.000012292 0.000002259 -0.000000776 0.000000252 -0.000006064 -0.000002104 -0.000000538 -0.000000066 0.000011887 -0.000004588 -0.000002234 0.000003180 0.000000125 0.000013044 0.000028601 -0.000013133 -0.000007722 -0.000012954 0.000016155 -0.000018677 0.000020065 0.000019493 0.000018085 -0.000004316 -0.000011780 -0.000002431 276.15689999999984 AuxInfo=1/0/N:15,16,19,20,8,14,10,21,11,18,7,12,9,17,13,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;;s7;s2s8s9;s1s9;s3s9;s12;s10;s10;s4s13;s5s14s17;s15;s16;s6s19s20;s7;s8;s8;s14;s15;s16;s19;s20;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000188308 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:15,16,19,20,8,14,10,21,11,18,7,12,9,17,13,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;;s7;s2s8s9;s1s9;s3s9;s12;s10;s10;s4s13;s5s14s17;s15;s16;s6s19s20;s7;s8;s8;s14;s15;s16;s19;s20;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2654.inp" -scrdir="/scratch/" chk=000188308-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 000188308 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000058 0.038419 0.011542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.8323182343 234 552 234 75 75 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 33 33 33 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 0 276.15689999999984 AuxInfo=1/0/N:15,16,19,20,8,14,10,21,11,18,7,12,9,17,13,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;;s7;s2s8s9;s1s9;s3s9;s12;s10;s10;s4s13;s5s14s17;s15;s16;s6s19s20;s7;s8;s8;s14;s15;s16;s19;s20;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.200607 0.000000 4.933823 2.784211 0.000000 5.623823 5.330620 2.780114 0.000000 4.782322 6.574084 4.835895 2.818921 0.000000 6.405198 8.857340 10.848074 12.017445 10.915260 0.000000 1.501591 3.667000 5.168289 6.481454 6.081927 5.748565 0.000000 2.467186 2.433028 4.486639 6.303550 6.492403 6.496123 1.537252 0.000000 2.487808 2.439389 2.454391 3.776229 4.261198 8.519340 2.859049 2.543221 0.000000 2.428441 4.935504 6.653704 7.892656 7.191362 4.237780 1.512120 2.558556 4.320497 0.000000 2.937572 1.264662 2.965212 5.021428 5.740354 8.000931 2.551282 1.537069 1.483135 3.915897 0.000000 1.398071 3.714875 3.731602 4.229017 3.697083 7.791250 2.455543 2.852343 1.440925 3.720185 2.533425 0.000000 3.749540 2.998882 1.387946 2.459933 3.728033 9.938270 4.269792 3.895235 1.431203 5.739027 2.564560 2.442682 0.000000 2.362990 4.933755 4.234899 3.750204 2.419695 8.604830 3.698200 4.251535 2.504192 4.779078 3.843697 1.409123 2.848558 0.000000 3.636424 5.721220 7.589153 8.944133 8.267371 3.694950 2.541174 3.526619 5.377975 1.417011 4.851701 4.867950 6.768124 5.899192 0.000000 2.890221 5.687225 7.335608 8.384783 7.464333 3.749659 2.546998 3.271299 4.961360 1.416271 4.648299 4.212607 6.348989 5.105152 2.438911 0.000000 4.186785 4.399564 2.406171 1.438689 2.434209 10.579091 5.078011 4.991070 2.466312 6.466621 3.841348 2.791398 1.411156 2.442853 7.545629 6.952329 0.000000 3.658507 5.202257 3.710748 2.461461 1.392095 9.989529 4.853918 5.144265 2.869404 6.072062 4.348282 2.422173 2.461184 1.405429 7.173145 6.437454 1.415243 0.000000 4.792155 6.982700 8.946685 10.263523 9.424276 2.400273 3.842044 4.726325 6.700506 2.460951 6.145758 6.110096 8.108022 7.062543 1.408815 2.828046 8.847902 8.391817 0.000000 4.244929 6.958648 8.732288 9.774451 8.717549 2.478632 3.843915 4.540214 6.368076 2.456459 5.987532 5.594845 7.758579 6.403994 2.820021 1.409675 8.341777 7.763380 2.455728 0.000000 5.031442 7.520370 9.450847 10.632488 9.621797 1.405057 4.345183 5.136222 7.117666 2.833971 6.624079 6.409780 8.536988 7.275344 2.436014 2.443302 9.195200 8.647127 1.413411 1.417152 0.000000 2.110340 3.769296 5.113191 6.450102 6.149015 6.213723 1.110087 2.175352 3.017063 2.163480 2.783564 2.752757 4.294391 3.900352 2.646365 3.443382 5.112538 4.946576 4.048993 4.610652 4.846698 0.000000 3.437078 2.568544 5.054374 7.146145 7.512841 6.386510 2.186086 1.103252 3.434384 2.840286 2.158020 3.886513 4.692342 5.292821 3.422837 3.677310 5.896799 6.151552 4.544485 4.744950 5.100140 2.540170 0.000000 2.725436 2.955676 4.917685 6.598512 6.686910 6.351739 2.171562 1.108723 3.009476 2.787159 2.165129 3.177235 4.294511 4.472412 3.941841 2.991397 5.291087 5.383594 4.937894 4.216434 5.044678 3.089657 1.781800 0.000000 2.564780 5.870516 5.324419 4.635400 2.670081 8.288797 4.011385 4.839855 3.486213 4.808914 4.707380 2.174655 3.938741 1.091191 5.882626 4.988681 3.438007 2.177101 6.915192 6.159575 7.030900 4.245220 5.872772 4.995009 0.000000 3.959392 5.571995 7.399416 8.850458 8.347965 4.564827 2.748147 3.691560 5.363554 2.180314 4.810256 5.007393 6.677818 6.058173 1.096824 3.435155 7.508740 7.235766 2.166042 3.916787 3.426585 2.404116 3.449059 4.364245 6.131806 0.000000 2.635019 5.514348 6.928113 7.808221 6.857304 4.644303 2.753322 3.250072 4.589674 2.175357 4.440142 3.795897 5.895590 4.585618 3.431691 1.095057 6.401150 5.865248 3.922891 2.172037 3.435624 3.792126 3.894518 2.712216 4.489157 4.341043 0.000000 5.745407 7.722746 9.735761 11.112096 10.300754 2.594136 4.729448 5.592035 7.565422 3.459485 6.965224 7.025139 8.950928 7.970646 2.190238 3.921538 9.716349 9.280080 1.093676 3.438795 2.166472 4.753119 5.277527 5.894732 7.816084 2.516350 5.016331 0.000000 4.914721 7.673727 9.371587 10.287679 9.119470 2.743786 4.723438 5.303632 7.026581 3.449662 6.706105 6.207067 8.371519 6.903641 3.917906 2.177978 8.874809 8.241817 3.451161 1.097943 2.187416 5.576423 5.574246 4.794783 6.591582 5.014633 2.503015 4.343804 0.000000 5.674428 3.763366 0.998160 2.212402 4.698259 11.747732 6.039573 5.453065 3.260121 7.534717 3.944255 4.378920 1.941835 4.609993 8.470937 8.203594 2.391863 3.795864 9.839130 9.608942 10.346056 5.935632 6.042439 5.868412 5.677956 8.256503 7.758806 10.623016 10.229382 0.000000 6.066035 5.636622 3.126128 0.993428 3.188900 12.403953 6.965837 6.660439 4.218648 8.340352 5.388485 4.690369 2.930552 4.212072 9.476588 8.702173 2.009588 2.945534 10.762853 10.081355 11.031014 7.065956 7.525051 6.807950 5.070265 9.465722 8.027739 11.658989 10.511507 2.549786 0.000000 5.571093 6.820796 4.729789 2.286628 0.995090 11.813377 6.780993 7.064392 4.669461 7.982219 6.136421 4.371171 3.845689 3.232147 9.038901 8.320460 2.447645 1.954205 10.245329 9.607868 10.498070 6.781149 8.045954 7.298449 3.624826 9.049873 7.714769 11.104761 10.031593 4.389885 2.646635 0.000000 6.714255 9.275355 11.216683 12.294162 11.106048 0.989341 6.207044 6.892411 8.868382 4.712494 8.395752 8.091525 10.272664 8.841361 4.418451 3.940114 10.858547 10.225275 3.243116 2.542319 1.987039 6.796479 6.866350 6.599050 8.480435 5.372847 4.664783 3.566731 2.384740 12.109181 12.615810 12.025804 0.000000 C15H12O6 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 0 276.15689999999984 AuxInfo=1/0/N:15,16,19,20,8,14,10,21,11,18,7,12,9,17,13,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;;s7;s2s8s9;s1s9;s3s9;s12;s10;s10;s4s13;s5s14s17;s15;s16;s6s19s20;s7;s8;s8;s14;s15;s16;s19;s20;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7477439 0.1362199 0.1200830 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= 11325 NPrTT= 59130 LenC2= 9484 LenP2D= 30730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.51462100924 -1027.95142752893 0.563193480310 -1028.37944583663 -0.428018307705 -1028.57739702466 -0.197951188033 -1028.83270620939 -0.255309184729 -1028.85058620321 -0.017879993816 -1028.85869176453 -0.008105561324 -1028.85996642463 -0.001274660098 -1028.86026265072 -0.000296226093 -1028.86029042326 -0.000027772538 -1028.86029383763 -0.000003414368 -1028.86023898328 0.000054854353 -1028.86023894877 0.000000034508 -1028.86023930562 -0.000000356852 -1028.86023937728 -0.000000071656 -1028.86023942146 -0.000000044188 -1028.86023942287 -0.000000001403 -1028.86023942302 -0.000000000148 -1028.86023942306 -0.000000000046 -1028.86023942304 0.000000000023 -1028.86023942 20 1.024162329592e+03 -5.554672732615e+03 1.927817845366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.55D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.72D+02 2.10D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 8.35D-01 8.34D-02. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.00D-03 3.44D-03. 87 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.28D-07 2.53D-05. 20 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 9.70D-12 3.56D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.53D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.90D-15 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.493 -3.913 174.474 0.254 10.421 116.212 481.590 -0.569 400.693 -0.766 30.119 220.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583.800S 2017-10-25T20:33:36.000+02:00 -18.82801 -18.81358 -18.80671 -18.80300 -18.79992 -18.74157 -9.99549 -9.99499 -9.98750 -9.98557 -9.97683 -9.97662 -9.97568 -9.92779 -9.91983 -9.91825 -9.91774 -9.91680 -9.91380 -9.91163 -9.90992 -1.01115 -0.99328 -0.98258 -0.97765 -0.97642 -0.93675 -0.79721 -0.78722 -0.73851 -0.71102 -0.68986 -0.68818 -0.67442 -0.61339 -0.59634 -0.57808 -0.57337 -0.54608 -0.53076 -0.51899 -0.51273 -0.50199 -0.48350 -0.46427 -0.45393 -0.43465 -0.42263 -0.41931 -0.40354 -0.39970 -0.39219 -0.38603 -0.37683 -0.37553 -0.36340 -0.36030 -0.35383 -0.35084 -0.34418 -0.33986 -0.33353 -0.31902 -0.31449 -0.30597 -0.30191 -0.30025 -0.29453 -0.28752 -0.25193 -0.23713 -0.21405 -0.20659 -0.20398 -0.18767 -0.08716 -0.04826 -0.04318 -0.03787 -0.02190 -0.00288 0.02608 0.04369 0.05051 0.05851 0.07851 0.08527 0.09137 0.09548 0.10622 0.11385 0.13142 0.13373 0.14384 0.14627 0.15671 0.15850 0.16213 0.16710 0.17944 0.18306 0.18813 0.20561 0.21322 0.21831 0.22949 0.23975 0.25089 0.25538 0.26076 0.26485 0.27862 0.28477 0.29151 0.30105 0.30513 0.31011 0.31516 0.32314 0.32906 0.33630 0.33809 0.34741 0.35138 0.35650 0.36321 0.36566 0.37442 0.38462 0.38757 0.39254 0.40115 0.40136 0.40568 0.41080 0.41212 0.41950 0.42322 0.43074 0.44429 0.44857 0.46118 0.47508 0.48628 0.49438 0.49700 0.50926 0.51876 0.53279 0.55072 0.55867 0.56762 0.57780 0.58266 0.60583 0.61668 0.61873 0.64376 0.64735 0.66755 0.66926 0.68651 0.69521 0.69940 0.71285 0.71965 0.73911 0.74327 0.75062 0.76580 0.79695 0.80213 0.81923 0.82377 0.83513 0.84974 0.86246 0.87283 0.88224 0.91162 0.92238 0.93208 0.94047 0.94872 0.95098 0.96890 0.98117 1.00367 1.01452 1.02986 1.04212 1.05140 1.07743 1.07874 1.11490 1.13071 1.13548 1.15443 1.17051 1.18124 1.18800 1.24138 1.29374 1.34600 1.36909 1.39712 1.46152 1.63062 1.68991 1.70819 1.71197 1.74875 1.84072 22.23346 22.33959 22.49613 22.51784 22.55587 22.56213 22.56636 22.59339 22.64840 22.65173 22.66873 22.69707 22.70037 22.76967 22.77136 41.47136 41.49151 41.51103 41.51503 41.56091 41.57961 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 O 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 -0.272972 -0.187366 -0.372221 -0.479753 -0.412243 -0.429934 -0.217860 -0.542888 0.142713 0.516939 0.095878 0.295890 0.135227 -0.570883 -0.436382 -0.346854 -0.259530 0.313454 -0.344052 -0.388848 0.282628 0.238303 0.259845 0.252985 0.284826 0.236398 0.250373 0.253637 0.220572 0.371288 0.381494 0.373836 0.355501 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 21 O O O O O O C C C C C C C C C C C C C C C -0.272972 -0.187366 -0.000932 -0.098259 -0.038408 -0.074433 0.020443 -0.030059 0.142713 0.516939 0.095878 0.295890 0.135227 -0.286057 -0.199984 -0.096481 -0.259530 0.313454 -0.090415 -0.168276 0.282628 0.00000 5.57442734e-01 -1.15736517e+00 -8.41383307e-01 2.88492953e+02 -3.91305290e+00 1.74473622e+02 2.53843023e-01 1.04213096e+01 1.16212086e+02 -9.2481 -5.3498 -0.0007 -0.0003 0.0004 5.5313 13.9324 33.0285 47.2200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1501 32.9984 47.2112 70.9874 93.4176 136.3941 157.1133 172.6534 203.3047 234.5451 246.1732 249.1233 267.0406 301.7279 331.1551 342.1554 349.3034 361.7088 382.8404 389.6185 409.5867 419.3454 474.3739 491.3545 512.8810 527.4803 552.6627 559.2131 579.6875 595.8403 620.6769 622.8599 634.2584 647.7323 666.8602 670.8074 731.9860 750.4298 785.7056 810.0888 821.7071 832.3506 840.0257 849.1989 879.8324 938.5012 959.5403 964.6682 1004.1108 1029.1560 1042.0253 1063.3853 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