Gaussian 09 GINC-KIMIK2025 CBGUSER 000158594 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,13,14,15,16,12,6,9,10,17,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OOOC3C3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5s8;s4;s1s5;s1s10;s6;s9;s10;s11;s2s13s15;s3s14s16;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27263.inp" -scrdir="/scratch/" chk=000158594.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158594 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 11 12 17 29 18 30 5 6 10 9 11 7 13 8 19 20 9 21 22 14 12 15 16 23 24 17 25 18 26 17 27 18 28 1.3729 1.4419 1.362 0.9726 1.3619 0.9726 1.4541 1.4048 1.3985 1.4065 1.4001 1.5095 1.3978 1.5375 1.0962 1.0977 1.5105 1.0963 1.0977 1.3988 1.5063 1.3964 1.394 1.0956 1.0969 1.3968 1.0871 1.3966 1.0874 1.3964 1.0872 1.3956 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 17 18 5 5 6 4 4 9 4 4 7 6 6 6 8 8 19 7 7 7 9 9 21 5 5 8 4 4 12 1 1 5 1 1 1 10 10 23 6 6 17 9 9 18 10 10 17 11 11 18 2 2 13 3 3 14 1 2 3 4 4 4 5 5 5 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 29 30 6 10 10 9 11 11 7 13 13 8 19 20 19 20 20 9 21 22 21 22 22 8 14 14 12 15 15 5 16 16 10 23 24 23 24 24 17 25 25 18 26 26 17 27 27 18 28 28 13 15 15 14 16 16 115.5968 108.9285 108.9302 121.1385 118.3249 120.5301 120.418 119.6682 119.9072 119.0911 119.3292 121.442 112.7154 110.4644 107.6833 108.87 109.4677 107.5008 112.7707 108.8264 109.5092 110.5033 107.6512 107.4357 119.1256 119.5177 121.2457 118.033 119.6963 122.174 122.1736 117.5012 120.273 115.571 106.1981 108.0602 109.4839 109.4714 107.7585 120.0912 120.1334 119.7751 120.1347 119.7304 120.1349 119.9417 119.7707 120.2876 119.7678 120.2286 120.0006 119.8115 119.7992 120.3888 119.8272 119.8083 120.3638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 11 11 11 29 29 30 30 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 4 4 4 13 13 13 4 4 7 7 6 6 6 19 19 19 20 20 20 7 7 21 21 22 22 5 5 8 8 4 4 4 15 15 15 4 4 12 12 1 1 5 5 6 6 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 12 12 12 17 17 18 18 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 16 10 23 24 13 15 14 16 9 11 9 11 7 13 7 13 12 15 12 15 8 14 8 14 1 16 1 16 8 19 20 8 19 20 17 25 17 25 9 21 22 9 21 22 9 21 22 5 14 5 14 5 14 18 26 18 26 1 23 24 1 23 24 17 27 17 27 18 28 18 28 2 15 2 15 3 16 3 16 2 13 2 13 3 14 3 14 25.4516 -157.17 -38.5316 -160.1355 84.4733 -179.8881 -0.1424 0.2574 179.9482 -11.1797 167.8762 169.7394 -11.2048 -3.2102 -179.0077 175.8505 0.053 -3.1514 -179.6527 177.7618 1.2605 -4.7378 179.0442 176.2085 -0.0094 -0.1095 -177.417 178.9512 1.6438 31.0363 153.0727 -89.8064 -153.2582 -31.2218 85.8991 -1.0945 178.7044 -176.79 3.009 -44.3651 -167.3524 75.4764 -167.2966 69.7162 -47.455 75.4526 -47.5347 -164.7058 32.5135 -151.3361 154.5607 -29.2889 -88.3938 87.7566 -1.3493 178.7502 -177.4849 2.6147 27.8542 147.6776 -94.4018 -155.7365 -35.9131 82.0075 -1.532 178.5648 -177.8832 2.2135 -179.3411 1.2795 -1.9105 178.7101 -179.4293 0.8265 0.7711 -178.9731 -179.2207 1.0902 0.6793 -179.0098 -179.2468 0.4974 0.6559 -179.5998 -179.1448 0.5444 0.2361 179.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8003 LenP2D= 27116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.50D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00535 0.01316 0.01428 0.01527 0.01605 0.01800 0.01933 0.01994 0.02064 0.02108 0.02119 0.02126 0.02132 0.02138 0.02144 0.02147 0.02157 0.02159 0.02193 0.02195 0.03495 0.04226 0.05517 0.05530 0.06046 0.07265 0.08787 0.09245 0.09347 0.11529 0.11942 0.12095 0.15634 0.15997 0.16002 0.16006 0.16052 0.17337 0.19762 0.21142 0.21847 0.22616 0.23451 0.23536 0.23842 0.24016 0.24842 0.24919 0.24974 0.25415 0.27551 0.30028 0.30248 0.30854 0.33357 0.33937 0.33964 0.34072 0.34100 0.34148 0.34362 0.35127 0.35131 0.35183 0.35356 0.36020 0.38738 0.39577 0.40268 0.41898 0.43334 0.44622 0.45245 0.45686 0.46051 0.46298 0.46372 0.48387 0.49147 0.51467 0.52587 0.52851 0.53060 RFO step: Lambda=-1.24243445D-07. 1 2 0.00061601 0.00000026 0.00000304 0.00000303 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.66325 2.81194 2.66068 1.86922 2.65959 1.86923 2.77365 2.69186 2.67904 2.68357 2.68793 2.87981 2.66040 2.93041 2.08882 2.09862 2.88055 2.08878 2.09798 2.66505 2.86769 2.66407 2.65655 2.08162 2.10076 2.67371 2.06868 2.68300 2.07497 2.67691 2.07591 2.66734 2.06357 1.99997 1.93533 1.93122 2.10658 2.07673 2.09846 2.11456 2.08580 2.08072 2.05924 2.08347 2.13934 1.95676 1.92888 1.89161 1.92276 1.89797 1.86291 1.94975 1.92028 1.89744 1.93041 1.89813 1.86545 2.04652 2.09176 2.14476 2.04452 2.10034 2.13751 2.10327 2.05596 2.12277 1.97111 1.82485 1.87414 1.96155 1.92690 1.90022 2.09486 2.11760 2.07062 2.08823 2.09424 2.10071 2.07848 2.10191 2.10273 2.06335 2.11423 2.10560 2.03313 2.13971 2.11034 2.13378 2.03024 2.11912 0.49564 -2.69741 -0.81717 -2.95505 1.31119 -3.13470 0.00367 -0.00518 3.12721 -0.24000 2.83124 2.95873 -0.25321 -0.01443 -3.10606 3.06931 -0.02231 -0.09962 3.08409 3.09884 -0.00063 -0.10939 3.04977 3.10235 -0.02167 0.04796 -3.04017 3.12057 0.03244 0.57009 2.72250 -1.52496 -2.62318 -0.47077 1.56496 0.02359 -3.13356 -3.06564 0.06040 -0.87684 -3.02794 1.21790 -3.03269 1.09940 -0.93795 1.21450 -0.93660 -2.97395 0.66167 -2.49807 2.80700 -0.35273 -1.43266 1.69079 -0.00155 -3.13854 -3.12455 0.02164 0.62292 2.68240 -1.47548 -2.56176 -0.50228 1.62302 0.02198 -3.13176 -3.07519 0.05426 -3.10842 0.03819 -0.01889 3.12771 3.13629 -0.00213 0.00984 -3.12859 -3.13589 0.01537 0.00108 -3.13084 3.12418 -0.02077 -0.00526 3.13298 -3.13768 -0.00520 -0.00107 3.13141 0.00011 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00007 0.00008 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00008 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00007 0.00001 0.00006 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00012 -0.00011 -0.00006 0.00012 -0.00013 0.00011 -0.00003 -0.00022 0.00022 -0.00007 0.00005 -0.00002 0.00013 0.00001 0.00011 0.00003 -0.00002 0.00012 0.00003 -0.00003 0.00011 -0.00020 -0.00002 0.00001 0.00011 -0.00006 0.00003 0.00006 0.00004 0.00018 0.00005 0.00009 -0.00001 -0.00006 0.00018 0.00021 0.00001 0.00008 -0.00010 0.00007 0.00002 -0.00009 0.00015 0.00009 -0.00025 0.00016 -0.00009 0.00010 -0.00016 0.00012 -0.00013 0.00016 -0.00019 0.00007 -0.00003 0.00014 -0.00015 0.00002 0.00007 -0.00010 -0.00023 0.00005 0.00018 -0.00015 0.00004 0.00011 -0.00013 -0.00004 0.00014 0.00019 -0.00018 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00016 -0.00018 0.00005 0.00014 -0.00020 -0.00007 -0.00008 0.00014 -0.00003 0.00013 -0.00010 0.00015 -0.00012 -0.00003 0.00055 0.00052 -0.00077 -0.00090 -0.00099 0.00009 0.00010 -0.00014 -0.00019 0.00013 0.00005 0.00035 0.00028 0.00035 0.00052 0.00013 0.00029 -0.00046 -0.00043 -0.00024 -0.00021 -0.00018 0.00015 -0.00011 0.00022 -0.00029 -0.00026 -0.00037 -0.00033 -0.00073 -0.00090 -0.00104 -0.00089 -0.00106 -0.00120 -0.00016 0.00011 0.00000 0.00027 0.00068 0.00074 0.00099 0.00080 0.00087 0.00111 0.00098 0.00104 0.00129 -0.00022 -0.00056 -0.00038 -0.00071 -0.00050 -0.00083 -0.00001 0.00006 0.00034 0.00041 0.00068 0.00067 0.00072 0.00065 0.00064 0.00068 0.00000 0.00003 0.00004 0.00007 0.00025 0.00019 0.00021 0.00014 -0.00004 -0.00006 -0.00031 -0.00032 -0.00016 -0.00011 -0.00023 -0.00018 0.00013 0.00014 0.00009 0.00010 0.00006 0.00001 0.00012 0.00008 0.00015 -0.00009 -0.00001 -0.00006 0.00002 -0.00004 -0.00003 -0.00004 0.00007 0.00004 0.00000 0.00006 0.00005 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00007 -0.00005 0.00001 -0.00004 -0.00003 -0.00002 -0.00006 -0.00001 0.00005 -0.00001 0.00008 -0.00001 0.00000 -0.00023 -0.00009 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00009 -0.00008 0.00008 0.00016 0.00002 0.00003 -0.00025 -0.00005 0.00000 0.00003 -0.00003 -0.00005 0.00001 0.00004 -0.00007 0.00001 0.00006 -0.00001 0.00017 0.00011 -0.00008 -0.00012 -0.00004 -0.00004 -0.00003 0.00007 -0.00001 0.00000 0.00001 -0.00003 0.00007 -0.00005 -0.00002 0.00001 0.00001 0.00006 -0.00011 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00014 -0.00015 -0.00022 0.00003 0.00023 -0.00016 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0.00011 0.00004 -0.00015 0.00018 0.00010 -0.00029 0.00017 -0.00011 0.00009 -0.00016 0.00021 -0.00022 0.00022 -0.00003 0.00010 0.00001 -0.00011 -0.00020 0.00001 0.00011 -0.00012 -0.00028 0.00005 0.00023 -0.00022 0.00005 0.00017 -0.00015 0.00013 0.00025 0.00011 -0.00030 0.00000 -0.00003 -0.00007 0.00010 0.00000 0.00016 -0.00016 0.00002 0.00022 -0.00024 -0.00008 -0.00007 0.00015 0.00003 0.00002 -0.00005 0.00017 -0.00014 -0.00003 0.00055 0.00055 -0.00091 -0.00104 -0.00121 0.00012 0.00033 -0.00030 -0.00017 0.00018 0.00003 0.00035 0.00021 0.00035 0.00045 0.00018 0.00028 -0.00052 -0.00048 -0.00034 -0.00031 -0.00012 0.00003 0.00001 0.00017 -0.00019 -0.00018 -0.00032 -0.00031 -0.00089 -0.00106 -0.00132 -0.00098 -0.00114 -0.00141 0.00002 0.00011 0.00010 0.00020 0.00091 0.00077 0.00098 0.00105 0.00091 0.00111 0.00128 0.00114 0.00134 -0.00041 -0.00057 -0.00028 -0.00044 -0.00060 -0.00075 0.00009 0.00033 0.00025 0.00049 0.00084 0.00098 0.00084 0.00080 0.00094 0.00079 0.00005 0.00003 0.00010 0.00008 0.00021 0.00019 0.00020 0.00018 -0.00007 -0.00028 -0.00016 -0.00037 -0.00007 -0.00020 -0.00031 -0.00045 0.00003 0.00025 0.00004 0.00027 -0.00007 0.00006 -0.00005 0.00008 2.66353 2.81174 2.66060 1.86928 2.65948 1.86930 2.77359 2.69160 2.67932 2.68353 2.68799 2.87985 2.66058 2.93042 2.08890 2.09866 2.88050 2.08887 2.09802 2.66506 2.86780 2.66380 2.65648 2.08164 2.10083 2.67363 2.06868 2.68300 2.07500 2.67714 2.07596 2.66751 2.06355 1.99991 1.93528 1.93134 2.10658 2.07681 2.09837 2.11467 2.08584 2.08056 2.05942 2.08357 2.13905 1.95694 1.92877 1.89170 1.92260 1.89819 1.86269 1.94997 1.92025 1.89754 1.93041 1.89802 1.86525 2.04653 2.09187 2.14464 2.04424 2.10040 2.13774 2.10305 2.05601 2.12293 1.97096 1.82497 1.87438 1.96166 1.92660 1.90022 2.09482 2.11753 2.07073 2.08823 2.09440 2.10054 2.07851 2.10213 2.10249 2.06326 2.11416 2.10575 2.03316 2.13973 2.11029 2.13395 2.03011 2.11909 0.49619 -2.69687 -0.81808 -2.95610 1.30998 -3.13458 0.00400 -0.00548 3.12704 -0.23983 2.83127 2.95908 -0.25301 -0.01408 -3.10561 3.06949 -0.02204 -0.10014 3.08361 3.09850 -0.00094 -0.10951 3.04980 3.10237 -0.02151 0.04777 -3.04035 3.12025 0.03213 0.56920 2.72145 -1.52628 -2.62416 -0.47191 1.56355 0.02360 -3.13345 -3.06554 0.06059 -0.87593 -3.02716 1.21888 -3.03164 1.10031 -0.93684 1.21578 -0.93546 -2.97261 0.66126 -2.49863 2.80672 -0.35317 -1.43326 1.69004 -0.00146 -3.13821 -3.12430 0.02214 0.62376 2.68338 -1.47465 -2.56096 -0.50134 1.62382 0.02202 -3.13174 -3.07509 0.05433 -3.10821 0.03838 -0.01870 3.12789 3.13622 -0.00242 0.00968 -3.12896 -3.13596 0.01516 0.00077 -3.13129 3.12421 -0.02052 -0.00521 3.13324 -3.13775 -0.00514 -0.00112 3.13148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.003530 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787387e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 11 12 17 29 18 30 5 6 10 9 11 7 13 8 19 20 9 21 22 14 12 15 16 23 24 17 25 18 26 17 27 18 28 1.4093 1.488 1.408 0.9891 1.4074 0.9892 1.4678 1.4245 1.4177 1.4201 1.4224 1.5239 1.4078 1.5507 1.1054 1.1105 1.5243 1.1053 1.1102 1.4103 1.5175 1.4098 1.4058 1.1015 1.1117 1.4149 1.0947 1.4198 1.098 1.4166 1.0985 1.4115 1.092 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 17 18 5 5 6 4 4 9 4 4 7 6 6 6 8 8 19 7 7 7 9 9 21 5 5 8 4 4 12 1 1 5 1 1 1 10 10 23 6 6 17 9 9 18 10 10 17 11 11 18 2 2 13 3 3 14 1 2 3 4 4 4 5 5 5 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 29 30 6 10 10 9 11 11 7 13 13 8 19 20 19 20 20 9 21 22 21 22 22 8 14 14 12 15 15 5 16 16 10 23 24 23 24 24 17 25 25 18 26 26 17 27 27 18 28 28 13 15 15 14 16 16 114.59 110.8862 110.6508 120.6979 118.9879 120.2327 121.1554 119.5073 119.2163 117.9855 119.3739 122.5752 112.1144 110.5165 108.3811 110.1659 108.7459 106.7368 111.7124 110.0237 108.7152 110.6043 108.755 106.8824 117.2569 119.8491 122.8859 117.1425 120.3407 122.4705 120.5087 117.7978 121.6255 112.9362 104.556 107.3801 112.3887 110.4034 108.8749 120.0264 121.3297 118.6381 119.6466 119.9912 120.3616 119.0882 120.4305 120.4776 118.221 121.1364 120.6419 116.4899 122.5964 120.9135 122.2567 116.3243 121.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 11 11 11 29 29 30 30 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 4 4 4 13 13 13 4 4 7 7 6 6 6 19 19 19 20 20 20 7 7 21 21 22 22 5 5 8 8 4 4 4 15 15 15 4 4 12 12 1 1 5 5 6 6 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 12 12 12 17 17 18 18 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 16 10 23 24 13 15 14 16 9 11 9 11 7 13 7 13 12 15 12 15 8 14 8 14 1 16 1 16 8 19 20 8 19 20 17 25 17 25 9 21 22 9 21 22 9 21 22 5 14 5 14 5 14 18 26 18 26 1 23 24 1 23 24 17 27 17 27 18 28 18 28 2 15 2 15 3 16 3 16 2 13 2 13 3 14 3 28.398 -154.5505 -46.8203 -169.3122 75.1255 -179.6053 0.2101 -0.2968 179.1759 -13.7511 162.218 169.5228 -14.5081 -0.8269 -177.9639 175.8585 -1.2785 -5.7077 176.7054 177.5505 -0.0363 -6.2676 174.7388 177.7518 -1.2418 2.7479 -174.1889 178.7956 1.8589 32.6636 155.9879 -87.3738 -150.2971 -26.9729 89.6654 1.3514 -179.5398 -175.6483 3.4605 -50.2391 -173.4879 69.7805 -173.7604 62.9909 -53.7407 69.5856 -53.6632 -170.3948 37.9107 -143.1288 160.8295 -20.2099 -82.0856 96.875 -0.0888 -179.8252 -179.0234 1.2401 35.6906 153.6903 -84.5389 -146.7781 -28.7783 92.9925 1.2592 -179.4368 -176.1953 3.1086 -178.0991 2.1879 -1.0825 179.2045 179.6964 -0.1223 0.5637 -179.255 -179.6733 0.8804 0.0621 -179.3841 179.0025 -1.1901 -0.3011 179.5062 -179.7757 -0.2981 -0.0612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:7,8,13,14,15,16,12,6,9,10,17,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OOOC3C3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5s8;s4;s1s5;s1s10;s6;s9;s10;s11;s2s13s15;s3s14s16;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.102580 0.000000 4.751316 9.755206 0.000000 2.852659 4.148349 5.608719 0.000000 2.427319 5.602097 4.154976 1.454135 0.000000 4.241971 3.662854 6.451774 1.404806 2.490113 0.000000 5.121398 4.923049 6.133104 2.512766 2.892508 1.509477 0.000000 4.942400 6.141232 4.922452 2.880606 2.515498 2.536729 1.537543 0.000000 3.700269 6.450434 3.664017 2.482679 1.406481 2.902249 2.538363 1.510464 0.000000 2.494552 3.659924 6.387695 1.398476 2.449486 2.434173 3.804995 4.261114 3.732646 0.000000 1.372854 6.390319 3.655738 2.467815 1.400064 3.747447 4.271942 3.804423 2.429404 2.820844 0.000000 1.441865 4.927788 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0.75302 0.37336 0.92600 0.91184 0.78573 -0.09539 -0.17052 0.19851 1.17434 0.81376 0.77032 0.28765 0.93355 0.82364 0.81871 -0.05728 0.01648 0.19239 1.17428 0.81408 0.74093 0.64833 0.74667 0.94706 0.94324 0.11499 0.14318 0.19977 1.17426 0.81401 0.74290 0.56912 0.93149 0.92290 0.81046 0.15228 0.24085 0.25408 1.17421 0.81401 0.73505 0.58112 0.92746 0.90798 0.84470 0.23433 0.20152 0.29599 1.17422 0.81402 0.73593 0.58373 0.92755 0.91281 0.83642 0.19624 0.19866 0.28706 1.17420 0.81408 0.73888 0.56433 0.91397 0.93175 0.83481 0.16650 0.18088 0.25597 1.17437 0.81398 0.77744 0.25789 0.77488 0.97729 0.81617 -0.01095 -0.11796 0.18421 1.17438 0.81397 0.77735 0.26326 0.77631 0.97662 0.81278 -0.01813 -0.14897 0.18542 0.51713 0.25368 0.51421 0.24761 0.51769 0.25591 0.51475 0.24877 0.51797 0.25121 0.51764 0.25768 0.51569 0.22111 0.51944 0.25319 0.51928 0.25513 0.51064 0.21526 0.49385 0.15115 0.49366 0.15130 1.1517 1.3008 1.0699 2.0404 -99.5020 -91.1198 -107.0071 -21.5870 -0.3745 -2.2526 -0.2923 8.0898 -7.7975 -21.5870 -0.3745 -2.2526 -8.5304 3.4097 -1.1845 15.6640 -3.9806 8.8027 -0.3180 -2.4042 4.1978 -3.7788 -4041.3276 -1464.0190 -150.4116 -515.1946 2.2968 -25.4510 -6.0913 1.2137 1.1837 -790.1481 -768.4888 -281.2813 0.4280 -0.7677 7.9031 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 0 228.1586999999999 AuxInfo=1/0/N:7,8,13,14,15,16,12,6,9,10,17,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OOOC3C3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5s8;s4;s1s5;s1s10;s6;s9;s10;s11;s2s13s15;s3s14s16;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.179217 0.000000 4.804864 9.897056 0.000000 2.862108 4.221211 5.689153 0.000000 2.458615 5.688156 4.225826 1.467753 0.000000 4.257809 3.700474 6.543371 1.424470 2.513591 0.000000 5.126494 4.970655 6.192280 2.527600 2.890150 1.523931 0.000000 4.972723 6.183386 5.053259 2.882785 2.514547 2.550748 1.550706 0.000000 3.746244 6.542291 3.750298 2.515479 1.420082 2.944199 2.545035 1.524324 0.000000 2.505398 3.745532 6.477434 1.417686 2.486154 2.464262 3.839429 4.279326 3.785185 0.000000 1.409332 6.499305 3.680023 2.496808 1.422392 3.782122 4.275982 3.827436 2.451877 2.872471 0.000000 1.488014 5.041846 6.046941 2.505118 2.825124 3.827840 5.027917 5.116817 4.223530 1.517517 2.438381 0.000000 5.097896 2.400277 7.918269 2.445077 3.794343 1.407822 2.571876 3.826785 4.349180 2.828972 4.923998 4.343980 0.000000 4.225326 7.920191 2.475776 3.799473 2.449310 4.338861 3.795923 2.578167 1.410286 4.934163 2.816471 5.050261 5.746044 0.000000 3.763812 2.477484 7.866786 2.452839 3.784125 2.847089 4.368062 5.151961 4.964612 1.409764 4.270426 2.566588 2.463294 6.213355 0.000000 2.410467 7.885803 2.394770 3.796771 2.469101 4.955692 5.133869 4.376188 2.853279 4.277708 1.405787 3.690582 6.198805 2.469279 5.674872 0.000000 4.896111 1.407969 8.492341 2.814729 4.281532 2.444848 3.861198 4.956353 5.178283 2.436347 5.113988 3.849748 1.414867 6.542202 1.416558 6.494056 0.000000 3.695402 8.495775 1.407392 4.283794 2.819382 5.158944 4.919820 3.868418 2.446543 5.117745 2.417678 4.825707 6.525173 1.419785 6.496593 1.411495 7.090448 0.000000 6.150138 5.005855 7.134249 3.418818 3.926525 2.173691 1.105358 2.192790 3.497435 4.617214 5.334519 5.907549 2.723098 4.685659 4.906649 6.192718 4.123385 5.903835 0.000000 5.300761 5.364726 6.152171 3.006009 3.222315 2.150120 1.110543 2.178274 2.860237 4.264617 4.455126 5.401554 3.071071 3.908680 4.793926 5.202023 4.303313 4.955949 1.778237 0.000000 5.854024 7.095061 5.091087 3.929669 3.421097 3.499947 2.190949 1.105334 2.175129 5.340922 4.611342 6.142846 4.702475 2.711190 6.202508 4.908125 5.925146 4.116012 2.552181 2.473126 0.000000 5.312253 6.213543 5.525620 3.179713 2.956785 2.868141 2.177623 1.110205 2.155076 4.443807 4.238813 5.253767 3.982356 3.132485 5.247252 4.831592 5.041959 4.367835 2.475197 3.084978 1.779625 0.000000 2.061917 5.149151 6.849196 3.407165 3.838957 4.622435 5.912736 6.141663 5.254349 2.188531 3.315572 1.101548 4.911429 6.043001 2.754222 4.457073 4.150994 5.702874 6.769650 6.200888 7.161375 6.314303 0.000000 2.106713 5.492916 6.135142 2.989785 3.168380 4.277017 5.417958 5.293974 4.431053 2.171391 2.803787 1.111673 4.813082 5.192780 3.116969 3.902454 4.343169 4.967598 6.227733 5.962096 6.334391 5.214111 1.800423 0.000000 6.163837 2.584955 8.686370 3.449095 4.695677 2.187005 2.819993 4.218116 5.025611 3.923226 5.907889 5.438486 1.094696 6.405032 3.442322 7.125047 2.164453 7.318713 2.552587 3.246525 4.926528 4.349156 5.985998 5.883281 0.000000 5.323261 8.668480 2.736720 4.688505 3.445499 4.996634 4.156915 2.806275 2.177773 5.913161 3.914449 6.119041 6.390592 1.098028 7.135623 3.460931 7.327333 2.190303 4.880546 4.229475 2.505449 3.312453 7.126251 6.221448 6.916419 0.000000 4.124435 2.742709 8.582284 3.450590 4.666431 3.945572 5.466148 6.215876 5.931810 2.182423 4.912477 2.801378 3.458537 7.115161 1.098527 6.288613 2.189049 7.253850 5.989070 5.863383 7.276639 6.274157 2.575284 3.286650 4.345073 8.082175 0.000000 2.646459 8.602275 2.612076 4.674757 3.461589 5.914845 6.188162 5.468090 3.945254 4.916949 2.180877 4.044758 7.089027 3.458515 6.282649 1.091992 7.240727 2.180807 7.257734 6.214255 5.982974 5.899762 4.611851 4.229715 8.055675 4.361865 6.752974 0.000000 6.260838 0.989149 10.316216 4.697188 6.142920 4.427415 5.795891 6.929572 7.136357 3.935046 6.780785 5.023754 3.243203 8.480934 2.538067 8.183153 1.988421 8.927255 5.918251 6.180176 7.889541 6.941307 4.934871 5.455684 3.557729 9.298532 2.380159 8.803733 0.000000 5.627413 10.336980 0.989156 6.142832 4.692192 6.830065 6.266424 5.022366 3.928484 7.076627 4.398597 6.794504 8.232090 2.529006 8.441096 3.236316 8.940796 1.985223 7.119570 6.213944 4.855245 5.483278 7.656400 6.861079 8.910702 2.366175 9.228115 3.583427 10.828277 0.000000 0.9129720 0.2905665 0.2239274 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7984 LenP2D= 26955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.170693667559 -803.261980338757 -0.091286671198 -803.419689292730 -0.157708953973 -803.428215108889 -0.008525816158 -803.440397704880 -0.012182595991 -803.441455316294 -0.001057611414 -803.441481959829 -0.000026643535 -803.441490567808 -0.000008607979 -803.441377055368 0.000113512440 -803.441376893170 0.000000162197 -803.441377520755 -0.000000627584 -803.441377745380 -0.000000224626 -803.441377764902 -0.000000019522 -803.441377765329 -0.000000000427 -803.441377765396 -0.000000000067 -803.441377765448 -0.000000000052 -803.441377765 16 8.006984077954e+02 -4.402873004838e+03 1.534808377396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.53131960e-01 5.11791970e-01 4.20928427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -0.002639418 -0.014968360 -0.010512147 0.027993665 0.015392859 -0.001565656 -0.026820138 -0.017225082 -0.002442377 -0.007415681 0.000504392 0.000664615 0.009535239 0.009684349 0.001495533 0.004346725 0.005914019 -0.002031378 -0.000789001 -0.000483061 0.004038685 0.001497287 -0.001567307 -0.003656773 -0.004909257 0.003401453 0.001229968 0.000700056 -0.002547404 0.000879407 -0.017270390 0.009037906 -0.000285737 0.019255792 -0.007418734 0.003392102 0.001779946 0.010715742 0.000198472 0.008047511 0.010725991 0.000120287 -0.008580693 -0.011436462 -0.000708795 -0.009864485 -0.014358997 -0.001464888 -0.016579300 -0.001089161 0.000480080 0.019391493 0.000467247 -0.000206483 0.004402597 0.004694899 -0.000302180 -0.001674367 0.002429301 -0.007328021 -0.004334726 0.004598636 0.000074151 0.001982438 0.002437005 0.007402472 -0.000272696 -0.005730633 -0.001987750 -0.001298715 -0.002317422 0.010088014 0.004276204 0.003663984 -0.000104742 -0.003817789 0.007190432 0.000481440 0.004664453 -0.007495510 0.000158708 -0.001885594 -0.003880943 -0.000269167 0.010376187 -0.012392610 0.001004080 -0.010097344 0.012053472 0.001158078 0.027993665 0.008236538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.454197013919 -803.454209598283 -0.000012584365 -803.454208512558 0.000001085726 -803.454209971140 -0.000001458582 -803.454209987704 -0.000000016565 -803.454209995406 -0.000000007702 -803.454209995849 -0.000000000443 -803.454209995904 -0.000000000055 -803.454209995904 -0.000000000001 -803.454209996 9 7.995964865414e+02 -4.370663996585e+03 1.519466517239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85933 0.94706 0.91184 1.04738 1.12201 1.24903 0.25065 0.32815 0.41851 1.13231 0.85944 0.94875 0.89950 1.01712 1.12019 1.31568 0.28208 0.32838 0.53209 1.13231 0.85943 0.94904 0.90019 1.01395 1.12642 1.31215 0.27703 0.33437 0.52999 1.17425 0.81371 0.74237 0.50071 0.90963 0.91705 0.81103 -0.05727 -0.09464 0.21158 1.17419 0.81377 0.73789 0.49474 0.90864 0.90836 0.84026 -0.04422 -0.07092 0.24152 1.17439 0.81379 0.75451 0.40271 0.92004 0.90220 0.75912 -0.15197 -0.19697 0.18741 1.17425 0.81419 0.72014 0.67710 0.87841 0.88818 0.91125 0.16059 0.16257 0.19987 1.17424 0.81418 0.71908 0.68609 0.87906 0.88877 0.91052 0.16472 0.16985 0.20428 1.17438 0.81379 0.75358 0.40772 0.91850 0.90143 0.76254 -0.17376 -0.20376 0.17765 1.17433 0.81382 0.75233 0.40186 0.91597 0.90207 0.78489 -0.09029 -0.19394 0.19924 1.17442 0.81377 0.76861 0.34517 0.91691 0.80959 0.81103 -0.06015 0.01015 0.19531 1.17438 0.81406 0.74015 0.68643 0.74503 0.94126 0.91153 0.12256 0.15218 0.19152 1.17430 0.81402 0.74384 0.58239 0.92541 0.91643 0.80198 0.14813 0.23263 0.25595 1.17426 0.81406 0.73497 0.58614 0.91651 0.90199 0.83636 0.21264 0.20186 0.29419 1.17427 0.81406 0.73662 0.58493 0.91673 0.90833 0.82446 0.18379 0.19813 0.28695 1.17425 0.81409 0.74063 0.57631 0.90599 0.92637 0.82691 0.15890 0.16957 0.25476 1.17446 0.81402 0.77468 0.31352 0.75213 0.96375 0.80949 -0.01724 -0.09606 0.19607 1.17447 0.81400 0.77513 0.31968 0.75362 0.96138 0.80693 -0.02318 -0.12249 0.19418 0.51325 0.25733 0.50855 0.25998 0.51403 0.26172 0.50927 0.26146 0.51470 0.25175 0.51090 0.26701 0.51161 0.22697 0.51374 0.25776 0.51335 0.25856 0.50702 0.21813 0.48520 0.16053 0.48532 0.16098 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 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 -0.266310 -0.435543 -0.434893 0.071584 -0.004233 0.434763 -0.586538 -0.610794 0.467923 0.339731 0.215196 -0.479103 -0.595068 -0.672973 -0.628264 -0.547784 0.315175 0.346287 0.229412 0.231471 0.224244 0.229262 0.233548 0.222092 0.261423 0.228503 0.228084 0.274841 0.354271 0.353693 0.00000 4.24292407e-01 5.32810706e-01 4.79676775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0784 1.3543 1.2192 2.1174 -97.0488 -91.3962 -107.8351 -21.9029 -0.5429 -2.6750 1.7112 7.3639 -9.0751 -21.9029 -0.5429 -2.6750 -8.1950 2.7804 0.9219 15.3506 -5.3665 7.4016 -0.6732 -2.5627 5.5257 -1.4341 -3975.6117 -1470.0757 -165.9100 -553.1627 -10.2161 -27.2284 -11.6328 -2.9242 -2.5633 -811.2716 -799.1170 -288.9919 0.7392 -2.1722 8.7643 0 -803.45421 7.101E-9 4.726E-5 1.2722311,5.4748499,-6.7470811,-16.2842424,-0.4036508,-1.9888197 C01 [X(C15H12O3)] 0.4242924 0.5328107 0.4796768 @ 0.000116152 -0.000063780 -0.000007203 -0.000009746 0.000030481 -0.000000695 0.000026472 -0.000038943 -0.000005122 -0.000048375 0.000108002 0.000003223 0.000076673 0.000031889 -0.000001961 -0.000091440 -0.000103752 0.000023982 -0.000015896 -0.000023381 0.000005982 0.000025468 -0.000035832 -0.000023981 -0.000009994 -0.000036860 -0.000005049 0.000166340 -0.000039575 -0.000003145 -0.000135985 0.000106097 0.000008367 -0.000096863 -0.000033624 -0.000039978 0.000074779 -0.000004752 -0.000015398 0.000022822 0.000017417 0.000020690 -0.000153038 -0.000061847 0.000013687 0.000014208 -0.000074482 -0.000008108 0.000033563 0.000046675 -0.000022838 -0.000024919 0.000103466 0.000020319 0.000012854 0.000012435 0.000005123 0.000019314 0.000022039 -0.000015088 -0.000008551 0.000022188 0.000005331 -0.000010461 0.000009789 0.000018401 0.000001219 -0.000010892 0.000002369 0.000013864 0.000010882 0.000023298 -0.000001204 0.000002173 0.000005360 -0.000015183 0.000006433 -0.000011562 0.000025033 -0.000004389 -0.000004999 0.000008272 0.000002831 0.000005039 0.000000937 -0.000035549 -0.000005064 -0.000016315 0.000034859 0.000009019 228.1586999999999 AuxInfo=1/0/N:7,8,13,14,15,16,12,6,9,10,17,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OOOC3C3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5s8;s4;s1s5;s1s10;s6;s9;s10;s11;s2s13s15;s3s14s16;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000158594 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,13,14,15,16,12,6,9,10,17,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OOOC3C3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5s8;s4;s1s5;s1s10;s6;s9;s10;s11;s2s13s15;s3s14s16;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6250.inp" -scrdir="/scratch/" chk=000158594-Freq.chk nprocshared=8 mem=21GB #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 000158594 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 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 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 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 (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| 0.000167 0.000049 0.005983 0.001418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.692379e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.1467884450 204 480 204 63 63 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 30 30 30 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 0 228.1586999999999 AuxInfo=1/0/N:7,8,13,14,15,16,12,6,9,10,17,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OOOC3C3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5s8;s4;s1s5;s1s10;s6;s9;s10;s11;s2s13s15;s3s14s16;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.179217 0.000000 4.804864 9.897056 0.000000 2.862108 4.221211 5.689153 0.000000 2.458615 5.688156 4.225826 1.467753 0.000000 4.257808 3.700474 6.543372 1.424469 2.513591 0.000000 5.126494 4.970656 6.192280 2.527600 2.890150 1.523931 0.000000 4.972722 6.183387 5.053259 2.882785 2.514547 2.550748 1.550705 0.000000 3.746243 6.542292 3.750298 2.515479 1.420082 2.944200 2.545035 1.524324 0.000000 2.505398 3.745532 6.477434 1.417686 2.486154 2.464261 3.839429 4.279326 3.785185 0.000000 1.409332 6.499305 3.680023 2.496808 1.422392 3.782122 4.275981 3.827435 2.451877 2.872471 0.000000 1.488013 5.041846 6.046941 2.505119 2.825124 3.827841 5.027918 5.116817 4.223530 1.517518 2.438382 0.000000 5.097896 2.400277 7.918269 2.445077 3.794343 1.407822 2.571876 3.826785 4.349180 2.828972 4.923997 4.343980 0.000000 4.225325 7.920191 2.475776 3.799473 2.449309 4.338861 3.795922 2.578166 1.410285 4.934163 2.816470 5.050261 5.746044 0.000000 3.763812 2.477484 7.866786 2.452839 3.784125 2.847089 4.368063 5.151961 4.964612 1.409764 4.270427 2.566588 2.463294 6.213355 0.000000 2.410467 7.885802 2.394771 3.796771 2.469100 4.955692 5.133869 4.376187 2.853278 4.277708 1.405787 3.690582 6.198804 2.469279 5.674872 0.000000 4.896111 1.407969 8.492341 2.814729 4.281532 2.444847 3.861198 4.956353 5.178283 2.436347 5.113988 3.849748 1.414867 6.542202 1.416558 6.494056 0.000000 3.695402 8.495775 1.407393 4.283794 2.819382 5.158944 4.919820 3.868417 2.446542 5.117745 2.417677 4.825707 6.525172 1.419785 6.496593 1.411495 7.090448 0.000000 6.150137 5.005856 7.134249 3.418817 3.926525 2.173691 1.105358 2.192790 3.497436 4.617214 5.334518 5.907550 2.723098 4.685659 4.906650 6.192718 4.123385 5.903835 0.000000 5.300761 5.364727 6.152171 3.006009 3.222316 2.150120 1.110543 2.178274 2.860238 4.264618 4.455126 5.401555 3.071071 3.908680 4.793927 5.202023 4.303314 4.955948 1.778238 0.000000 5.854024 7.095061 5.091087 3.929669 3.421098 3.499948 2.190949 1.105335 2.175130 5.340923 4.611342 6.142847 4.702476 2.711190 6.202509 4.908126 5.925147 4.116012 2.552182 2.473126 0.000000 5.312252 6.213542 5.525620 3.179712 2.956784 2.868141 2.177622 1.110204 2.155076 4.443806 4.238812 5.253767 3.982355 3.132485 5.247251 4.831591 5.041958 4.367835 2.475196 3.084977 1.779625 0.000000 2.061917 5.149150 6.849197 3.407166 3.838957 4.622435 5.912736 6.141663 5.254350 2.188531 3.315573 1.101548 4.911429 6.043002 2.754222 4.457073 4.150994 5.702875 6.769651 6.200889 7.161376 6.314303 0.000000 2.106713 5.492916 6.135142 2.989786 3.168381 4.277017 5.417958 5.293975 4.431054 2.171391 2.803788 1.111674 4.813082 5.192780 3.116969 3.902454 4.343169 4.967599 6.227734 5.962097 6.334392 5.214111 1.800423 0.000000 6.163837 2.584955 8.686370 3.449095 4.695677 2.187004 2.819994 4.218117 5.025611 3.923226 5.907889 5.438486 1.094696 6.405032 3.442322 7.125047 2.164453 7.318713 2.552587 3.246525 4.926529 4.349155 5.985998 5.883282 0.000000 5.323261 8.668481 2.736720 4.688505 3.445500 4.996634 4.156914 2.806275 2.177773 5.913161 3.914449 6.119041 6.390592 1.098028 7.135624 3.460931 7.327333 2.190303 4.880546 4.229475 2.505449 3.312453 7.126253 6.221449 6.916420 0.000000 4.124435 2.742708 8.582284 3.450590 4.666432 3.945572 5.466148 6.215876 5.931810 2.182424 4.912477 2.801378 3.458537 7.115161 1.098527 6.288613 2.189049 7.253850 5.989071 5.863384 7.276640 6.274157 2.575284 3.286650 4.345073 8.082176 0.000000 2.646459 8.602275 2.612076 4.674758 3.461589 5.914845 6.188162 5.468090 3.945254 4.916949 2.180877 4.044758 7.089027 3.458516 6.282649 1.091993 7.240727 2.180808 7.257734 6.214256 5.982975 5.899761 4.611851 4.229715 8.055675 4.361865 6.752975 0.000000 6.260837 0.989148 10.316216 4.697188 6.142920 4.427414 5.795891 6.929571 7.136357 3.935046 6.780785 5.023754 3.243203 8.480933 2.538067 8.183153 1.988421 8.927255 5.918251 6.180176 7.889541 6.941306 4.934871 5.455684 3.557728 9.298532 2.380159 8.803733 0.000000 5.627413 10.336980 0.989156 6.142832 4.692193 6.830066 6.266424 5.022366 3.928484 7.076627 4.398597 6.794505 8.232091 2.529007 8.441097 3.236316 8.940796 1.985224 7.119570 6.213944 4.855245 5.483278 7.656401 6.861079 8.910702 2.366176 9.228115 3.583427 10.828278 0.000000 C15H12O3 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 0 228.1586999999999 AuxInfo=1/0/N:7,8,13,14,15,16,12,6,9,10,17,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OOOC3C3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5s8;s4;s1s5;s1s10;s6;s9;s10;s11;s2s13s15;s3s14s16;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9129720 0.2905665 0.2239274 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= 8778 NPrTT= 45564 LenC2= 7984 LenP2D= 26955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.201949663978 -803.279283256317 -0.077333592340 -803.431826860066 -0.152543603749 -803.442689665057 -0.010862804990 -803.452803482748 -0.010113817691 -803.454205986540 -0.001402503793 -803.454246022639 -0.000040036099 -803.454254636003 -0.000008613364 -803.454201024050 0.000053611952 -803.454200766915 0.000000257135 -803.454201465547 -0.000000698632 -803.454201638810 -0.000000173263 -803.454201660468 -0.000000021658 -803.454201660867 -0.000000000398 -803.454201660939 -0.000000000073 -803.454201660959 -0.000000000019 -803.454201661 16 7.995965148248e+02 -4.370664047421e+03 1.519466542490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 2818572288 MDV= 2599801134 LenX= 2599801134 LenY= 2599759077 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940930. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 7.84D+02 2.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.30D+02 2.79D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 6.92D-01 8.64D-02. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 6.87D-04 1.97D-03. 71 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 9.18D-08 1.94D-05. 14 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 7.94D-12 4.27D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 3.38D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.161 -9.321 180.845 0.756 -0.827 80.888 546.771 -15.674 378.829 4.216 2.432 133.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1574.100S Sat Sep 2 01:20:03 2017 -18.79598 -18.79203 -18.78787 -9.97126 -9.96879 -9.96160 -9.96002 -9.92161 -9.91887 -9.91845 -9.91354 -9.91102 -9.90665 -9.90631 -9.90619 -9.90336 -9.90333 -9.89750 -0.97299 -0.96940 -0.96413 -0.80084 -0.77702 -0.73050 -0.71433 -0.69643 -0.66735 -0.65702 -0.61880 -0.58615 -0.57539 -0.56425 -0.53102 -0.50682 -0.49115 -0.47249 -0.46048 -0.45566 -0.43647 -0.41616 -0.41108 -0.40171 -0.39923 -0.38439 -0.37638 -0.36321 -0.35813 -0.35034 -0.34513 -0.34355 -0.33106 -0.32542 -0.31790 -0.31276 -0.30603 -0.29502 -0.29038 -0.26436 -0.25033 -0.22428 -0.21958 -0.19883 -0.17030 -0.05451 -0.04481 -0.02772 0.00774 0.02799 0.03128 0.05174 0.08476 0.09043 0.09395 0.09521 0.10345 0.11343 0.12835 0.13474 0.15013 0.16319 0.16580 0.16695 0.17124 0.17640 0.17818 0.18423 0.19017 0.20103 0.20975 0.21895 0.22775 0.23575 0.23856 0.25818 0.26319 0.26620 0.27474 0.27721 0.28116 0.29192 0.30005 0.30742 0.31526 0.32371 0.32977 0.33515 0.35030 0.35493 0.35819 0.36005 0.36249 0.37092 0.37603 0.38749 0.39662 0.39716 0.40322 0.41023 0.41351 0.42712 0.43375 0.44701 0.45267 0.45743 0.46450 0.47426 0.48835 0.50688 0.52188 0.53902 0.54240 0.55101 0.55772 0.58563 0.59235 0.59882 0.61092 0.61544 0.61974 0.64481 0.66246 0.67282 0.69071 0.70665 0.70958 0.71539 0.73930 0.75785 0.78402 0.81527 0.82744 0.83522 0.86959 0.87156 0.88273 0.90437 0.90840 0.92862 0.94162 0.95358 0.97101 0.98986 0.99612 1.02413 1.03036 1.05403 1.06610 1.08203 1.10048 1.11470 1.12662 1.12897 1.18766 1.22547 1.23947 1.24311 1.25740 1.28415 1.29969 1.33190 1.38973 1.39182 1.41414 1.70287 1.72553 1.79504 22.26204 22.44965 22.51257 22.56364 22.58014 22.61048 22.62232 22.62727 22.68022 22.69327 22.71621 22.73360 22.74167 22.80802 22.82580 41.51221 41.51836 41.56856 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 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 -0.266308 -0.435549 -0.434899 0.071567 -0.004251 0.434706 -0.586532 -0.610792 0.467959 0.339790 0.215176 -0.479109 -0.595060 -0.672965 -0.628283 -0.547779 0.315181 0.346294 0.229413 0.231473 0.224244 0.229265 0.233547 0.222090 0.261419 0.228505 0.228087 0.274841 0.354273 0.353696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.266308 -0.081276 -0.081203 0.071567 -0.004251 0.434706 -0.125645 -0.157283 0.467959 0.339790 0.215176 -0.023471 -0.333642 -0.444460 -0.400196 -0.272938 0.315181 0.346294 0.00000 4.16550949e-01 5.39188049e-01 4.79347575e-01 2.76161137e+02 -9.32117911e+00 1.80844508e+02 7.55968663e-01 -8.26503270e-01 8.08880560e+01 -13.8472 -9.7484 -6.5565 0.0005 0.0006 0.0008 48.6165 126.9126 129.9844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6136 126.9092 129.9836 177.7402 211.1846 225.7466 250.6600 256.2147 270.6084 312.9834 325.5335 341.4576 342.2889 408.7920 415.6901 434.9232 454.6636 492.4985 501.4512 514.4014 528.8980 562.1221 572.9495 585.7666 615.0369 644.9194 675.2568 684.9822 739.3971 762.0954 822.3515 831.3442 845.6546 863.2636 884.6510 895.2412 911.1192 951.4079 992.0565 995.8136 1001.2309 1021.2828 1045.0921 1052.0022 1113.6608 1129.0459 1160.8077 1173.3200 1174.7094 1191.2631 1208.6115 1229.6618 1239.9822 1280.7991 1295.4338 1308.6757 1339.8018 1342.6632 1361.5016 1389.9916 1393.7366 1441.2234 1450.5981 1457.9674 1458.8080 1469.3976 1474.8721 1511.7893 1585.2304 1607.7705 1622.6128 1628.8986 2944.8199 2959.8400 2967.8670 3043.1033 3045.0915 3084.6554 3107.8447 3111.1786 3153.2527 3189.7457 3583.7762 3584.8895 6.7050 3.4357 5.0769 3.3751 5.5903 3.0864 5.3894 3.6129 2.3631 4.9032 8.8201 1.1230 1.1274 5.4566 4.5207 4.1125 4.3663 4.2467 5.0756 4.9415 5.0199 3.9381 5.6490 4.0840 3.4032 2.7833 5.8497 4.1794 3.7454 4.9651 1.4990 1.4931 2.0491 1.5703 1.5398 5.6115 4.1743 4.0952 5.0821 2.6024 3.6839 2.2496 2.8590 3.2577 1.6525 1.5225 1.1778 1.3631 1.2755 1.3306 1.2976 1.4329 1.3899 2.5777 2.8353 1.3834 4.2171 1.6309 2.2856 4.4795 4.6770 3.6416 1.1896 1.1243 1.4117 2.2033 3.1294 4.4495 7.3398 7.9595 7.2569 7.2545 1.0692 1.0685 1.0626 1.0923 1.0987 1.0941 1.0914 1.0913 1.0921 1.0930 1.0660 1.0660 0.0093 0.0326 0.0505 0.0628 0.1469 0.0927 0.1995 0.1397 0.1020 0.2830 0.5507 0.0771 0.0778 0.5372 0.4602 0.4583 0.5318 0.6069 0.7520 0.7704 0.8274 0.7332 1.0926 0.8256 0.7585 0.6821 1.5715 1.1554 1.2064 1.6990 0.5972 0.6080 0.8634 0.6895 0.7100 2.6498 2.0417 2.1840 2.9469 1.5205 2.1758 1.3824 1.8398 2.1242 1.2076 1.1435 0.9351 1.1056 1.0370 1.1126 1.1168 1.2765 1.2591 2.4914 2.8033 1.3959 4.4601 1.7322 2.4963 5.0993 5.3528 4.4567 1.4748 1.4080 1.7700 2.8029 4.0107 5.9916 10.8672 12.1223 11.2572 11.3409 5.4628 5.5154 5.5143 5.9595 6.0025 6.1337 6.2106 6.2234 6.3981 6.5519 8.0666 8.0715 0.2300 3.7155 4.4368 7.0718 5.8028 0.3821 0.6306 1.9002 3.5906 0.2674 0.0814 6.9953 275.0265 2.6876 1.8155 19.0221 10.2054 2.0438 5.3111 9.7752 14.5787 1.1228 4.9011 9.7226 6.2737 4.4997 0.6195 7.3309 13.7875 0.9069 22.7760 23.3659 8.6117 36.4593 33.5192 0.9677 6.6331 79.7502 24.8757 29.3256 20.2033 20.9483 20.7839 47.4388 149.6952 276.8268 30.3662 4.0385 46.2067 14.6107 3.5580 20.2889 16.1128 17.7509 55.8533 2.0132 1.9127 13.3075 35.7336 96.5013 33.3411 62.3216 7.7174 8.0744 13.1011 44.1375 25.8926 2.4931 80.0222 7.7837 30.2058 229.3703 67.9418 22.5645 33.4943 43.9001 23.1105 18.3899 25.2130 19.3040 7.0359 0.7144 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