Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 22-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 62 62 396 (5D, 7F) 6-311G(d,p) 90 90 C1[X(C13H15O4)] C1[X(C13H15O4)] RM062X 6-311G(d,p) FOpt #p opt=(GDIIS) freq scrf=(smd,solvent=ch2cl2) m062x/6-311G** 220.13670000000008 1 1 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Working/Oxocarbenium/carbonyl_pro/Carbonyl_Prot_IM1.log chk=Carbonyl_Prot_IM1.chk #p opt=(GDIIS) freq scrf=(smd,solvent=ch2cl2) m062x/6-311G** 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-55/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 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 (Enter /home/kwy/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3783 1.401 1.0847 1.4006 1.083 1.3936 1.3463 1.3971 1.0829 1.3983 1.5163 1.4981 1.5425 1.0937 1.0948 1.4172 1.5115 1.5184 1.4203 1.5116 1.0949 1.0895 1.5057 1.0864 1.2633 1.2762 1.4225 1.0899 1.0902 1.0903 0.9816 1.0874 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 121.2865 119.604 119.1092 119.4953 121.5737 118.9288 119.7225 116.0196 124.2578 120.765 120.7301 118.5042 119.3613 116.2056 124.423 119.361 117.7066 122.9309 116.6203 108.9564 109.6692 104.6168 109.4048 107.0803 109.5066 105.7524 111.3146 110.9362 107.9732 111.3684 117.3832 111.1768 109.926 107.8239 109.2997 109.1188 109.4646 116.7666 109.0206 111.3473 104.9168 110.6299 103.0391 114.8436 121.6519 119.1037 119.1629 118.0733 111.1718 107.439 110.3668 109.1186 109.6679 109.0181 112.4096 105.838 111.0139 110.9908 109.52 109.5087 109.8809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 31 -0.8909 179.6561 179.2974 -0.1556 0.6643 -178.9064 -179.5232 0.9062 0.282 -179.5696 179.7495 -0.102 0.5489 -179.749 -179.6125 0.0896 179.9689 0.1249 -0.7721 -179.6621 179.5193 0.6293 0.1716 179.7187 178.9642 -1.4887 -174.6199 -56.5457 60.3631 6.5529 124.6271 -118.4641 119.5895 -121.8006 -8.7866 -59.9647 58.6452 171.6593 55.8121 -63.7787 175.1276 -64.6011 175.808 54.7144 -179.0373 61.3718 -59.7218 -93.1408 23.2123 145.5051 78.4513 -98.2378 -40.1942 143.1167 -160.49 22.8209 54.2409 -65.0878 176.1641 174.4659 55.1372 -63.6109 -63.5073 177.164 58.4159 26.0294 -95.1323 145.6014 58.1411 -62.6641 -173.1374 179.6692 58.864 -51.6093 -60.6564 178.5384 68.065 -76.9759 48.8139 164.6604 0.9839 177.6711 175.233 -1.5395 179.7623 61.0087 -61.51 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 413 A 396 A 664 413 1278.6900592419 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.32D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00444 0.00502 0.01280 0.01360 0.01533 0.01698 0.01917 0.02048 0.02144 0.02187 0.02214 0.02250 0.02271 0.02577 0.02699 0.03002 0.03455 0.04024 0.04705 0.05486 0.05571 0.05664 0.06050 0.06197 0.06781 0.07865 0.08259 0.09234 0.09858 0.10121 0.10374 0.10397 0.10693 0.11571 0.11827 0.14331 0.15786 0.15987 0.15996 0.15999 0.16000 0.16001 0.16003 0.16052 0.16088 0.16548 0.18986 0.20714 0.22457 0.23328 0.23700 0.24625 0.24997 0.25391 0.27649 0.28285 0.28695 0.29650 0.30391 0.31066 0.31847 0.32843 0.34267 0.34419 0.34477 0.34499 0.34720 0.34806 0.34827 0.34853 0.34927 0.35122 0.35264 0.35438 0.35644 0.35949 0.36984 0.40737 0.40999 0.42270 0.42932 0.44769 0.45710 0.46763 0.48697 0.51065 0.58029 0.71746 0.75185 1 2 0.00026527 0.00000005 0.00000030 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.60439 2.64684 2.04967 2.64633 2.04644 2.63381 2.54422 2.63970 2.04638 2.64314 2.86650 2.83156 2.91837 2.06618 2.06954 2.67832 2.85660 2.86899 2.68482 2.85648 2.06880 2.05917 2.84521 2.05324 2.38750 2.41095 2.68814 2.05953 2.05978 2.06098 1.85456 2.05486 2.06619 2.06618 2.11682 2.08745 2.07887 2.08531 2.12181 2.07606 2.08984 2.02537 2.16798 2.10801 2.10697 2.06817 2.08223 2.02960 2.17120 2.08396 2.05189 2.14701 2.02964 1.90038 1.91772 1.82863 1.91061 1.86869 1.90957 1.83986 1.94694 1.93934 1.88487 1.94363 2.04508 1.93694 1.92068 1.87949 1.91122 1.90470 1.91038 2.02821 1.90803 1.94452 1.83203 1.93462 1.79834 2.00314 2.12432 2.07565 2.08140 2.05936 1.94203 1.87558 1.92457 1.90440 1.91385 1.90258 1.96625 1.84736 1.93561 1.93780 1.91213 1.91140 1.91821 -0.01297 3.13057 3.13793 -0.00171 0.01647 -3.09843 -3.13438 0.03390 -0.00384 3.13853 3.13585 -0.00497 0.01717 -3.13332 -3.12527 0.00743 -3.11002 0.03239 -0.01360 -3.13756 3.13670 0.01274 -0.00306 3.11031 3.11937 -0.05044 -2.99570 -0.93611 1.10540 0.16453 2.22412 -2.01755 2.06463 -2.14980 -0.17373 -1.04924 1.01952 2.99560 0.93688 -1.14989 3.02130 -1.16167 3.03474 0.92275 3.12258 1.03580 -1.07618 -1.64371 0.38070 2.51719 1.36294 -1.71340 -0.70400 2.50284 -2.80610 0.40075 0.95032 -1.13351 3.07800 3.04931 0.96548 -1.10619 -1.10001 3.09934 1.02767 0.48381 -1.63450 2.56749 1.00266 -1.10721 -3.03735 3.12651 1.01665 -0.91349 -1.06585 3.10747 1.17733 -1.34810 0.83917 2.86557 0.03632 3.11245 3.05480 -0.02317 3.12073 1.04828 -1.08971 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -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 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00007 0.00002 0.00003 -0.00007 -0.00002 0.00013 -0.00006 -0.00007 0.00002 0.00008 -0.00000 0.00003 -0.00007 -0.00005 0.00003 -0.00003 0.00007 -0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00007 -0.00001 -0.00013 -0.00007 0.00007 -0.00003 0.00013 0.00003 0.00000 -0.00009 -0.00005 -0.00014 0.00006 0.00002 0.00016 0.00012 0.00010 0.00000 -0.00005 -0.00012 -0.00002 -0.00008 -0.00001 0.00010 0.00006 0.00017 0.00013 0.00001 0.00018 0.00006 -0.00006 0.00012 -0.00006 -0.00010 -0.00011 -0.00016 -0.00021 -0.00022 -0.00015 -0.00017 -0.00017 -0.00008 -0.00010 -0.00011 -0.00018 -0.00020 -0.00021 -0.00034 -0.00041 -0.00033 -0.00003 0.00006 0.00004 0.00013 -0.00003 0.00007 0.00029 0.00025 0.00027 0.00023 0.00019 0.00021 0.00034 0.00031 0.00033 0.00048 0.00041 0.00043 -0.00029 -0.00023 -0.00025 -0.00024 -0.00019 -0.00020 -0.00022 -0.00016 -0.00018 -0.00008 -0.00014 -0.00009 0.00021 0.00012 -0.00026 -0.00017 -0.00004 -0.00004 -0.00005 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00000 0.00006 0.00003 0.00002 -0.00005 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00005 0.00002 -0.00006 -0.00001 -0.00008 -0.00002 0.00002 0.00000 0.00005 0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00029 -0.00030 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00003 -0.00003 0.00008 0.00013 0.00008 0.00009 0.00014 0.00009 -0.00005 -0.00008 -0.00012 0.00001 -0.00003 -0.00007 -0.00010 -0.00006 -0.00008 -0.00009 -0.00005 -0.00007 -0.00008 -0.00004 -0.00006 -0.00006 -0.00012 -0.00010 -0.00006 -0.00009 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 0.00016 0.00017 0.00015 -0.00010 -0.00007 -0.00002 -0.00009 -0.00005 -0.00001 -0.00011 -0.00008 -0.00003 -0.00006 -0.00007 -0.00006 0.00009 0.00012 -0.00009 -0.00012 0.00020 0.00020 0.00020 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00001 -0.00001 0.00008 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00010 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00007 -0.00003 0.00005 -0.00001 -0.00003 0.00010 -0.00008 -0.00011 0.00007 0.00008 0.00000 0.00004 -0.00010 -0.00005 0.00005 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00005 0.00005 -0.00002 0.00008 -0.00004 -0.00003 0.00004 -0.00006 0.00001 0.00009 0.00005 0.00004 -0.00009 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00008 -0.00006 0.00001 -0.00004 0.00006 0.00000 0.00002 -0.00009 -0.00000 -0.00011 0.00002 -0.00001 0.00013 0.00011 -0.00019 -0.00030 -0.00004 -0.00010 -0.00002 -0.00007 0.00003 0.00008 0.00009 0.00014 0.00021 0.00014 0.00026 0.00015 0.00008 0.00020 -0.00010 -0.00018 -0.00024 -0.00016 -0.00024 -0.00029 -0.00025 -0.00023 -0.00025 -0.00017 -0.00015 -0.00017 -0.00026 -0.00025 -0.00027 -0.00039 -0.00053 -0.00043 -0.00009 -0.00002 0.00003 0.00010 -0.00005 0.00002 0.00032 0.00026 0.00029 0.00026 0.00020 0.00023 0.00038 0.00032 0.00035 0.00064 0.00058 0.00058 -0.00039 -0.00030 -0.00027 -0.00033 -0.00024 -0.00021 -0.00033 -0.00024 -0.00021 -0.00014 -0.00021 -0.00015 0.00030 0.00023 -0.00036 -0.00029 0.00016 0.00016 0.00015 2.60438 2.64685 2.04967 2.64633 2.04644 2.63382 2.54425 2.63972 2.04637 2.64313 2.86651 2.83156 2.91841 2.06617 2.06954 2.67840 2.85655 2.86896 2.68480 2.85645 2.06881 2.05917 2.84531 2.05323 2.38749 2.41093 2.68816 2.05953 2.05978 2.06099 1.85455 2.05486 2.06619 2.06617 2.11683 2.08746 2.07886 2.08532 2.12181 2.07605 2.08982 2.02533 2.16803 2.10802 2.10698 2.06814 2.08222 2.02959 2.17123 2.08396 2.05187 2.14703 2.02957 1.90035 1.91777 1.82862 1.91058 1.86879 1.90949 1.83975 1.94701 1.93942 1.88487 1.94367 2.04499 1.93690 1.92073 1.87947 1.91127 1.90468 1.91036 2.02819 1.90798 1.94457 1.83201 1.93470 1.79829 2.00310 2.12436 2.07560 2.08141 2.05944 1.94207 1.87563 1.92449 1.90440 1.91385 1.90258 1.96624 1.84736 1.93562 1.93779 1.91213 1.91139 1.91821 -0.01301 3.13056 3.13785 -0.00177 0.01648 -3.09847 -3.13433 0.03390 -0.00383 3.13844 3.13584 -0.00507 0.01719 -3.13332 -3.12514 0.00753 -3.11022 0.03209 -0.01364 -3.13765 3.13668 0.01267 -0.00304 3.11039 3.11945 -0.05030 -2.99549 -0.93597 1.10567 0.16468 2.22420 -2.01735 2.06452 -2.14998 -0.17396 -1.04940 1.01929 2.99530 0.93664 -1.15013 3.02105 -1.16184 3.03458 0.92258 3.12232 1.03556 -1.07645 -1.64410 0.38017 2.51676 1.36285 -1.71342 -0.70397 2.50294 -2.80615 0.40076 0.95063 -1.13325 3.07829 3.04957 0.96568 -1.10596 -1.09963 3.09967 1.02803 0.48445 -1.63392 2.56807 1.00227 -1.10751 -3.03762 3.12618 1.01641 -0.91370 -1.06618 3.10723 1.17712 -1.34824 0.83896 2.86542 0.03662 3.11268 3.05445 -0.02346 3.12090 1.04844 -1.08956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001210 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.073784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3782 1.4006 1.0846 1.4004 1.0829 1.3938 1.3463 1.3969 1.0829 1.3987 1.5169 1.4984 1.5443 1.0934 1.0952 1.4173 1.5116 1.5182 1.4207 1.5116 1.0948 1.0897 1.5056 1.0865 1.2634 1.2758 1.4225 1.0899 1.09 1.0906 0.9814 1.0874 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 121.285 119.6023 119.1106 119.4797 121.5705 118.9497 119.7388 116.0452 124.216 120.7798 120.7207 118.4976 119.3032 116.2875 124.4008 119.4019 117.5647 123.0146 116.2896 108.8836 109.8775 104.7729 109.4697 107.068 109.4105 105.416 111.5513 111.1162 107.9951 111.3618 117.1747 110.9787 110.0468 107.6869 109.5048 109.1312 109.4566 116.2078 109.3221 111.4129 104.9676 110.8458 103.0371 114.7714 121.7143 118.9262 119.2554 117.9924 111.2699 107.4629 110.2699 109.1139 109.6555 109.0099 112.6576 105.8459 110.9024 111.0278 109.5568 109.5149 109.9052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 13 13 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 -0.7434 179.3686 179.7899 -0.0981 0.9438 -177.527 -179.5869 1.9422 -0.2202 179.8245 179.6708 -0.2846 0.9838 -179.526 -179.0647 0.4255 -178.1912 1.8557 -0.7791 -179.7688 179.7195 0.7299 -0.1755 178.2079 178.7266 -2.89 -171.641 -53.6352 63.3349 9.4269 127.4326 -115.5972 118.2944 -123.1743 -9.9537 -60.1169 58.4144 171.635 53.6795 -65.8841 173.108 -66.5587 173.8777 52.8698 178.9108 59.3472 -61.6607 -94.1776 21.8122 144.2243 78.0909 -98.1705 -40.3364 143.4022 -160.7776 22.961 54.4491 -64.9456 176.3563 174.7127 55.3181 -63.38 -63.026 177.5793 58.8813 27.7204 -93.6499 147.1061 57.4481 -63.4384 -174.0272 179.136 58.2495 -52.3393 -61.0687 178.0448 67.456 -77.2404 48.081 164.185 2.0808 178.3302 175.0272 -1.3276 178.8049 60.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378280 0.000000 2.400499 1.400641 0.000000 2.770193 2.416462 1.393562 0.000000 2.416397 2.802688 2.426008 1.397057 0.000000 1.401009 2.422409 2.795605 2.412988 1.398261 0.000000 3.842744 4.316236 3.777317 2.474217 1.516279 2.579006 0.000000 4.410046 5.248219 5.026356 3.858967 2.602767 3.009801 1.542502 0.000000 4.275071 5.233080 5.224521 4.247013 2.975004 2.993346 2.418167 1.417164 0.000000 3.608894 4.794291 5.166198 4.505396 3.201775 2.563074 3.254281 2.424309 1.420333 0.000000 2.481738 3.766347 4.292246 3.810822 2.545025 1.498146 3.070023 2.690310 2.419432 1.511649 0.000000 3.520861 4.685754 5.019415 4.333472 3.036770 2.445764 3.073370 2.425781 2.814332 2.392463 1.505662 0.000000 4.290110 5.289759 5.306340 4.326216 3.023225 2.993725 2.435115 1.511481 2.413241 2.669408 2.336915 1.263278 0.000000 1.084670 2.133825 3.384411 3.854822 3.395174 2.148921 4.722505 5.036794 4.746424 3.786493 2.652462 3.743791 4.732412 0.000000 2.153083 1.083029 2.145297 3.390873 3.885568 3.411563 5.398366 6.310847 6.231556 5.677348 4.634538 5.585433 6.289280 2.481263 0.000000 3.596373 2.330004 1.346347 2.422184 3.683107 4.139820 4.895998 6.252866 6.482808 6.482601 5.634654 6.333418 6.580160 4.462260 2.528749 0.000000 3.853051 3.404047 2.158036 1.082945 2.137417 3.386348 2.615609 4.143778 4.692503 5.218108 4.678711 5.033136 4.783205 4.937638 4.291484 2.710932 0.000000 4.454426 4.764266 4.052605 2.721081 2.138411 3.292804 1.093728 2.104051 2.635092 3.703059 3.843979 4.050797 3.357814 5.373864 5.820473 5.025375 2.579395 0.000000 4.434602 4.769512 4.081544 2.759432 2.148288 3.268528 1.094786 2.167945 3.357200 4.181774 3.801294 3.438937 2.666374 5.340201 5.825409 5.066910 2.643973 1.760164 0.000000 5.910398 6.670292 6.283851 4.995782 3.918384 4.513235 2.527364 1.518410 2.375272 3.622920 4.149786 3.669135 2.502520 6.554567 7.745858 7.415010 5.008587 2.647715 2.763481 0.000000 4.452255 5.724021 6.187285 5.537777 4.195518 3.480651 4.105015 2.975605 2.067878 1.094892 2.139607 2.596619 2.913017 4.441320 6.556826 7.516627 6.242181 4.593872 4.930203 3.918006 0.000000 3.574541 4.670364 5.124903 4.640217 3.520064 2.822608 3.812753 3.255778 2.037547 1.089472 2.133270 3.355681 3.706771 3.678975 5.456881 6.374290 5.391438 4.054036 4.840808 4.408019 1.783455 0.000000 5.359554 6.279991 6.203257 5.175984 4.012137 4.128789 3.229393 2.406148 3.509745 3.880542 3.534180 2.189892 1.276158 5.793753 7.262967 7.404476 5.481125 4.117137 3.048705 2.747339 3.936340 4.943316 0.000000 6.334335 6.982532 6.465634 5.129451 4.204482 4.962577 2.739575 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4.348636 3.767389 2.274536 1.883376 5.812916 7.367134 7.705999 6.024304 4.949018 3.749342 3.722600 4.298382 5.413906 0.981560 3.567265 4.792059 3.711978 4.244627 8.157275 9.173642 8.277012 7.641908 0.000000 C13H15O4(1+) 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9698188 0.3099281 0.2769031 -19.76814 -19.76617 -19.66990 -19.66522 -10.78548 -10.66823 -10.65892 -10.62611 -10.62336 -10.59023 -10.58720 -10.57967 -10.57583 -10.56788 -10.55821 -10.55492 -10.55469 -1.36648 -1.27875 -1.21177 -1.20978 -0.99934 -0.97313 -0.92747 -0.89000 -0.85876 -0.84452 -0.82035 -0.79964 -0.78266 -0.74856 -0.71708 -0.70626 -0.68003 -0.65309 -0.63885 -0.61224 -0.60469 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0.89063 0.91758 0.92342 0.93438 0.94077 0.95027 0.98547 0.99478 1.01244 1.05081 1.05556 1.06310 1.07381 1.07772 1.10344 1.11713 1.13899 1.14615 1.15709 1.16941 1.18733 1.19222 1.21333 1.23751 1.24728 1.25903 1.27586 1.28270 1.29700 1.32278 1.35755 1.36362 1.36986 1.39122 1.41030 1.42312 1.43883 1.44148 1.45612 1.46700 1.48020 1.49140 1.49383 1.50053 1.50944 1.51810 1.52324 1.53221 1.55171 1.55616 1.56284 1.56502 1.58008 1.58897 1.60337 1.61321 1.62009 1.62472 1.62932 1.64070 1.64667 1.65112 1.65960 1.66737 1.68696 1.69052 1.69546 1.70989 1.71202 1.72047 1.73238 1.74948 1.76403 1.77627 1.78839 1.79552 1.81239 1.81767 1.83494 1.84055 1.84087 1.85906 1.88787 1.90655 1.91342 1.93249 1.93417 1.95979 1.96460 1.97412 1.99706 2.00162 2.00378 2.03052 2.03498 2.04464 2.06424 2.07980 2.09481 2.11116 2.11495 2.13604 2.15235 2.15655 2.18141 2.19036 2.20936 2.22127 2.27339 2.29674 2.31709 2.32607 2.34172 2.37168 2.38616 2.39739 2.41932 2.43156 2.43991 2.45244 2.45912 2.46846 2.48833 2.50165 2.51072 2.52682 2.54522 2.55734 2.56348 2.57768 2.58764 2.59236 2.60693 2.61872 2.62818 2.63441 2.64537 2.66576 2.67054 2.68964 2.69831 2.70849 2.72701 2.73420 2.74850 2.79007 2.79677 2.83033 2.85858 2.88049 2.90016 2.92151 2.93014 2.94013 2.95911 2.98507 3.00039 3.01075 3.03272 3.05454 3.06313 3.07612 3.09948 3.10294 3.12198 3.13181 3.16768 3.18602 3.21969 3.22993 3.23407 3.25782 3.28278 3.30075 3.32541 3.34327 3.35408 3.40025 3.43583 3.44183 3.47528 3.54300 3.56763 3.60878 3.64696 3.66728 3.73618 3.74956 3.80180 3.80777 3.83250 3.84266 3.84735 3.86272 3.91663 3.97575 4.04877 4.05942 4.10570 4.11761 4.12323 4.15534 4.21291 4.22444 4.29328 4.36861 4.45515 4.85934 4.88809 5.00250 5.01155 5.16492 5.18743 5.34842 5.38550 5.39137 5.61625 5.78341 5.86026 5.88026 23.54775 23.76674 23.78224 23.84708 23.93734 23.94991 23.96587 23.98244 23.98727 24.00919 24.11352 24.16402 24.24068 49.89838 50.00215 50.02443 50.05861 1-A. -6.9932 -0.1596 3.2544 7.7150 -64.4455 -73.1732 -89.2939 -10.1310 -11.0037 -1.3291 11.1920 2.4644 -13.6564 -10.1310 -11.0037 -1.3291 -45.1851 13.7608 38.6374 1.5122 -33.4956 36.3895 -43.6626 0.1848 -7.1388 1.9304 -3246.3247 -940.5016 -371.6874 -203.1944 -123.1001 -22.6593 0.3544 -130.1447 -10.6333 -650.5895 -610.9331 -247.7274 6.4658 19.9566 -22.8349 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378183 0.000000 2.399995 1.400375 0.000000 2.769988 2.416596 1.393751 0.000000 2.416957 2.803359 2.426189 1.396872 0.000000 1.400646 2.421990 2.794809 2.412483 1.398689 0.000000 3.843478 4.317575 3.778817 2.475684 1.516886 2.579661 0.000000 4.406181 5.243793 5.021850 3.855737 2.600194 3.007169 1.544335 0.000000 4.245126 5.192096 5.178453 4.208664 2.950242 2.973368 2.418379 1.417308 0.000000 3.591170 4.769523 5.139928 4.487247 3.194248 2.555505 3.261994 2.422096 1.420744 0.000000 2.479791 3.764585 4.291120 3.811156 2.546628 1.498396 3.072756 2.690566 2.416847 1.511584 0.000000 3.533502 4.705144 5.040821 4.348918 3.042831 2.450514 3.065979 2.426769 2.820213 2.393193 1.505620 0.000000 4.303451 5.311305 5.332194 4.347843 3.034409 3.000612 2.431290 1.511646 2.416098 2.663200 2.336054 1.263410 0.000000 1.084639 2.133695 3.383936 3.854604 3.395635 2.148585 4.722907 5.032837 4.721188 3.770075 2.649468 3.754350 4.742226 0.000000 2.152877 1.082927 2.145201 3.391034 3.886136 3.411005 5.399625 6.305863 6.187551 5.649203 4.632055 5.607106 6.312608 2.481017 0.000000 3.596197 2.330101 1.346345 2.421883 3.682879 4.139030 4.897149 6.247445 6.429510 6.450769 5.633324 6.359780 6.611199 4.462252 2.529325 0.000000 3.852803 3.403975 2.158068 1.082896 2.137140 3.386020 2.617424 4.141670 4.655433 5.201474 4.679752 5.048513 4.806142 4.937385 4.291435 2.710176 0.000000 4.464371 4.763390 4.038236 2.701742 2.137746 3.306709 1.093373 2.107499 2.653934 3.736371 3.866506 4.053519 3.354930 5.388416 5.818932 5.001857 2.544385 0.000000 4.426851 4.775732 4.103225 2.785865 2.151738 3.255645 1.095156 2.170663 3.358454 4.176479 3.782448 3.404556 2.645199 5.326369 5.832367 5.097889 2.687466 1.760037 0.000000 5.906654 6.666818 6.281507 4.995595 3.918017 4.510991 2.532278 1.518204 2.375546 3.615383 4.148025 3.670206 2.502387 6.549707 7.741452 7.411770 5.010577 2.641530 2.786067 0.000000 4.444217 5.709194 6.168500 5.522812 4.188014 3.477384 4.103474 2.963494 2.069625 1.094763 2.142064 2.595283 2.896052 4.436310 6.540028 7.492864 6.226344 4.615634 4.912971 3.896346 0.000000 3.547986 4.632171 5.086885 4.618271 3.516267 2.816238 3.832316 3.259052 2.036314 1.089664 2.133514 3.356368 3.703908 3.651566 5.411297 6.326346 5.372345 4.106493 4.849692 4.405029 1.783419 0.000000 5.383534 6.318368 6.248578 5.212244 4.029387 4.140589 3.222377 2.403836 3.511643 3.872055 3.533987 2.190748 1.275818 5.813163 7.305886 7.460533 5.519989 4.100928 3.025812 2.744145 3.914050 4.937742 0.000000 6.345575 7.001723 6.491051 5.154033 4.218632 4.970074 2.748250 2.166380 3.332282 4.495253 4.758298 4.043128 2.790794 7.052863 8.081565 7.545606 5.022839 2.922267 2.555917 1.089857 4.791640 5.337028 2.610438 0.000000 6.227019 6.867466 6.367982 5.064297 4.147327 4.879469 2.774869 2.118067 2.552623 3.952338 4.681584 4.494365 3.424664 6.931740 7.934172 7.412662 4.956131 2.433348 3.177044 1.089990 4.347202 4.522767 3.811528 1.775905 0.000000 6.483325 7.388323 7.150577 5.925671 4.740179 5.093521 3.480080 2.154455 2.659881 3.710014 4.420435 3.840381 2.743364 6.989480 8.442608 8.338241 6.034480 3.663724 3.763016 1.090623 3.677735 4.549655 2.828425 1.782377 1.775381 0.000000 2.561004 3.938320 4.765204 4.558801 3.436087 2.148135 4.133407 3.733431 3.356084 2.152747 1.086526 2.045847 3.157831 2.267177 4.614181 6.063821 5.517975 4.933889 4.785291 5.145468 2.437234 2.525058 4.224853 5.753650 5.711355 5.298647 0.000000 4.772648 3.637428 2.373596 2.799916 4.196158 5.015011 5.071868 6.557357 6.882828 7.175505 6.496218 7.078646 7.094102 5.730664 3.949316 1.422503 2.498833 4.963803 5.116273 7.500247 8.241489 7.108617 7.830113 7.509910 7.384656 8.513806 7.087121 0.000000 5.593181 4.341664 3.243917 3.863033 5.255094 5.989889 6.159161 7.642636 7.936010 8.184721 7.483291 8.100292 8.160540 6.474299 4.414654 2.012622 3.578069 6.027429 6.182846 8.579504 9.253689 8.059637 8.886828 8.575287 8.438798 9.597081 8.008725 1.087388 0.000000 4.978379 3.985797 2.687052 2.780029 4.099949 5.041501 4.803743 6.263005 6.488927 6.918221 6.463218 7.119172 7.018053 5.973178 4.424760 2.080582 2.302685 4.473870 4.971861 7.096909 8.003871 6.785433 7.806861 7.174862 6.835217 8.120407 7.147364 1.093382 1.781534 0.000000 5.014109 4.016184 2.705281 2.789765 4.127497 5.079677 4.818283 6.346113 6.891758 7.275571 6.518486 6.869522 6.787798 6.011306 4.453639 2.082103 2.284172 4.797143 4.633561 7.200054 8.303642 7.370558 7.370040 7.059663 7.168223 8.235556 7.166357 1.093375 1.781069 1.790248 0.000000 5.539552 6.512205 6.576074 5.679196 4.533528 4.444866 3.971679 3.262894 4.253541 4.345469 3.772692 2.279915 1.885601 5.845091 7.428465 7.780824 6.072007 4.934207 3.717827 3.719591 4.283013 5.412603 0.981390 3.556076 4.788547 3.715991 4.249714 8.245597 9.271461 8.336418 7.757771 0.000000 C13H15O4(1+) 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9754329 0.3095586 0.2764107 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.32D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 -2.75133754e+00 -6.27758275e-02 1.28036407e+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 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 1 0.000023704 -0.000057195 0.000061115 -0.000137392 0.000063837 0.000062275 0.000020071 0.000012031 -0.000018001 0.000066842 0.000075348 -0.000051748 0.000085955 -0.000074442 -0.000179142 0.000249391 -0.000112618 0.000049639 0.000380482 -0.000174182 -0.000072107 -0.000205245 -0.000120457 0.000128605 0.000052072 -0.000262561 -0.000219036 -0.000066942 0.000251089 0.000416137 -0.000204322 0.000169613 -0.000274993 0.000242187 0.000086779 0.000388854 -0.000677441 0.000064574 -0.000076890 0.000008239 -0.000016033 -0.000039510 -0.000076059 -0.000027336 -0.000030290 -0.000047376 0.000031601 -0.000047696 -0.000099929 -0.000040615 0.000099250 0.000124958 0.000096379 0.000192568 0.000017228 -0.000274539 0.000024454 0.000025343 -0.000041304 -0.000125479 0.000203846 0.000016104 -0.000172518 0.000094268 0.000048806 -0.000171184 0.000098505 0.000349102 -0.000082965 -0.000037726 0.000001225 -0.000017599 0.000004275 0.000031319 0.000134832 -0.000108791 0.000105714 -0.000039025 0.000051443 0.000117788 0.000071075 0.000058603 -0.000013773 -0.000080070 0.000013756 -0.000007446 -0.000021248 -0.000035978 0.000065875 -0.000036394 -0.000023447 0.000009899 0.000056886 -0.000100518 -0.000374585 0.000070205 0.000677441 0.000154920 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -805.016718860445 -805.016719377253 -0.000000516808 -805.016719404185 -0.000000026932 -805.016719405318 -0.000000001133 -805.016719405677 -0.000000000359 -805.016719405693 -0.000000000016 -805.016719406 6 8.021037958791e+02 -4.418076342561e+03 1.532129956844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434686791 LenY= 15434515781 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT4591.100S 2022-01-22T00:41:18.000 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H -0.083466 -0.142388 0.193325 -0.148473 -0.030291 -0.041920 -0.196635 -0.148397 -0.366553 0.013502 -0.193792 -0.242357 0.584447 0.162710 0.165910 -0.372901 0.178278 0.221626 0.216473 -0.296101 0.192840 0.201562 -0.271640 0.175196 0.183008 0.177549 0.246020 -0.230844 0.173018 0.159702 0.158865 0.361727 1.00000 -19.76802 -19.76599 -19.66980 -19.66499 -10.78540 -10.66806 -10.65876 -10.62583 -10.62334 -10.59005 -10.58706 -10.57981 -10.57565 -10.56764 -10.55801 -10.55468 -10.55454 -1.36623 -1.27869 -1.21163 -1.20963 -0.99907 -0.97284 -0.92714 -0.88987 -0.85846 -0.84464 -0.82029 -0.79920 -0.78248 -0.74863 -0.71689 -0.70594 -0.67998 -0.65272 -0.63858 -0.61193 -0.60445 -0.58553 -0.58339 -0.56302 -0.55915 -0.55412 -0.54201 -0.53781 -0.52536 -0.51499 -0.50943 -0.50164 -0.48906 -0.47818 -0.47644 -0.46219 -0.45861 -0.43854 -0.43223 -0.42603 -0.40629 -0.40063 -0.37253 -0.32712 -0.29742 -0.05382 -0.00397 0.00620 0.04140 0.07002 0.07722 0.08704 0.09507 0.10430 0.11336 0.11377 0.12412 0.12560 0.13724 0.14416 0.15019 0.15127 0.15469 0.16255 0.16778 0.17794 0.18806 0.20126 0.21156 0.22004 0.23567 0.25062 0.25971 0.27305 0.28678 0.29260 0.31065 0.33041 0.33553 0.34213 0.35048 0.35077 0.35423 0.36503 0.37603 0.38038 0.39781 0.40762 0.41665 0.42194 0.42885 0.43577 0.44924 0.45793 0.46283 0.47553 0.48120 0.48608 0.49036 0.50004 0.50531 0.50991 0.51603 0.52319 0.53718 0.54378 0.54802 0.56383 0.56529 0.57396 0.58367 0.59477 0.60353 0.60700 0.61350 0.61890 0.62089 0.63383 0.63447 0.63976 0.64419 0.64677 0.65476 0.67025 0.67202 0.68007 0.68792 0.69938 0.70962 0.71955 0.73057 0.75122 0.76378 0.78089 0.79023 0.80499 0.82199 0.83235 0.85049 0.85686 0.87212 0.87959 0.89107 0.91468 0.92453 0.93294 0.94076 0.94864 0.98733 0.99397 1.01127 1.04997 1.05393 1.06636 1.07342 1.08056 1.10589 1.11864 1.13803 1.14575 1.15851 1.16852 1.18765 1.19296 1.21348 1.23918 1.24554 1.25801 1.27578 1.28481 1.29730 1.32280 1.35981 1.36433 1.37024 1.39040 1.41014 1.42227 1.44001 1.44242 1.45754 1.46856 1.48093 1.49202 1.49393 1.50051 1.50972 1.51791 1.52331 1.53300 1.55155 1.55649 1.56186 1.56542 1.58003 1.59014 1.60374 1.61408 1.62014 1.62581 1.62874 1.63922 1.64678 1.65213 1.66012 1.66590 1.68758 1.69018 1.69804 1.71015 1.71214 1.72004 1.73232 1.74931 1.76271 1.77551 1.78658 1.79662 1.81301 1.81863 1.83693 1.84034 1.84140 1.86022 1.88743 1.90760 1.91295 1.93295 1.93417 1.95904 1.96423 1.97409 1.99766 2.00100 2.00594 2.03131 2.03439 2.04355 2.06577 2.08009 2.09458 2.11189 2.11493 2.13380 2.15063 2.15528 2.18138 2.19056 2.20894 2.22101 2.27276 2.29852 2.31765 2.32635 2.34155 2.37145 2.38354 2.39839 2.41986 2.43134 2.44005 2.45348 2.45998 2.46762 2.48985 2.50267 2.51094 2.52703 2.54334 2.55824 2.56375 2.57905 2.58910 2.59376 2.60838 2.62030 2.62593 2.63571 2.64710 2.66608 2.67254 2.68846 2.69807 2.70871 2.72469 2.73448 2.75177 2.78957 2.79633 2.83000 2.85690 2.88018 2.90003 2.92014 2.93143 2.93800 2.95973 2.98026 2.99958 3.00948 3.03148 3.05450 3.06357 3.07440 3.09782 3.10387 3.12265 3.13168 3.16468 3.18636 3.22192 3.23116 3.23525 3.25770 3.28368 3.30061 3.32466 3.34426 3.35367 3.39811 3.43631 3.44176 3.47415 3.54234 3.56771 3.60873 3.64641 3.66718 3.73647 3.75124 3.80089 3.80784 3.83271 3.84070 3.84757 3.86290 3.91787 3.97590 4.04956 4.06126 4.10613 4.11862 4.12261 4.15535 4.21272 4.22672 4.29119 4.36673 4.45108 4.85961 4.88912 5.00202 5.01188 5.16578 5.18774 5.34938 5.38466 5.39184 5.61697 5.78213 5.86008 5.88164 23.54779 23.76703 23.78164 23.84680 23.93856 23.94993 23.96653 23.98286 23.98700 24.00850 24.11387 24.16416 24.24144 49.89972 50.00193 50.02463 50.05950 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H -0.082639 -0.142507 0.192484 -0.148983 -0.021790 -0.046818 -0.203809 -0.145390 -0.367151 0.011011 -0.190761 -0.242654 0.584845 0.162613 0.165782 -0.372850 0.178599 0.220643 0.217825 -0.295426 0.193411 0.202238 -0.271921 0.174667 0.182961 0.177262 0.245538 -0.230766 0.172873 0.159835 0.158673 0.362205 1.00000 -2.82541334e+00 -3.63600309e-02 1.23733731e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1815 -0.0924 3.1450 7.8405 -63.4747 -73.2556 -89.6397 -10.2984 -11.2103 -1.6075 11.9820 2.2011 -14.1831 -10.2984 -11.2103 -1.6075 -49.9976 13.3076 36.5304 1.8207 -32.6925 36.2362 -44.0559 1.0909 -7.4566 1.4805 -3237.3915 -938.5411 -374.6239 -206.3911 -134.5354 -21.2911 -0.4773 -128.8157 -10.2368 -652.8462 -607.0626 -246.6355 8.4908 18.4346 -24.9726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -805.0167194 6.469E-9 1.15E-5 8.2148485,1.5421021,-9.7569506,-6.0945942,-10.2756898,0.9314151 C01 [X(C13H15O4)] -2.7669946 -0.2704343 1.3363729 0.000011307 -0.000000715 0.000000035 0.000001796 -0.000006086 0.000007675 -0.000003696 -0.000017337 0.000029351 -0.000003420 -0.000007323 0.000000365 -0.000008926 0.000007591 0.000000848 0.000001691 -0.000014839 0.000000145 0.000002250 -0.000003378 -0.000005448 -0.000009621 -0.000009783 0.000020138 0.000006750 0.000022059 -0.000027091 0.000008191 0.000005160 0.000006087 0.000015960 0.000020250 -0.000028359 -0.000008889 -0.000009235 0.000010178 0.000003150 0.000012049 -0.000005197 0.000009464 -0.000004956 0.000005850 0.000008737 -0.000014049 0.000011352 0.000003357 -0.000011894 -0.000005034 -0.000010536 -0.000003862 0.000007561 -0.000003042 0.000004938 -0.000002113 -0.000014813 0.000005124 0.000001511 0.000003669 0.000012536 -0.000011653 0.000009702 0.000011352 -0.000010321 0.000014987 0.000008194 -0.000004697 -0.000014403 0.000018078 -0.000017235 -0.000012825 0.000011814 -0.000009610 -0.000004107 0.000009266 -0.000007905 -0.000002258 0.000020346 -0.000013297 0.000007942 0.000001775 0.000000396 0.000006453 -0.000023167 0.000017132 -0.000004952 -0.000022577 0.000017511 -0.000000518 -0.000015972 0.000011411 -0.000008627 -0.000014482 0.000010598 -0.000004771 0.000009123 -0.000010181 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 90 C1[X(C13H15O4)] RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p) Freq 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Carbonyl_Prot_IM1.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3782 1.4006 1.0846 1.4004 1.0829 1.3938 1.3463 1.3969 1.0829 1.3987 1.5169 1.4984 1.5443 1.0934 1.0952 1.4173 1.5116 1.5182 1.4207 1.5116 1.0948 1.0897 1.5056 1.0865 1.2634 1.2758 1.4225 1.0899 1.09 1.0906 0.9814 1.0874 1.0934 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 31 -0.7434 179.3686 179.7899 -0.0981 0.9438 -177.527 -179.5869 1.9422 -0.2202 179.8245 179.6708 -0.2846 0.9838 -179.526 -179.0647 0.4255 -178.1912 1.8557 -0.7791 -179.7688 179.7195 0.7299 -0.1755 178.2079 178.7266 -2.89 -171.641 -53.6352 63.3349 9.4269 127.4326 -115.5972 118.2944 -123.1743 -9.9537 -60.1169 58.4144 171.635 53.6795 -65.8841 173.108 -66.5587 173.8777 52.8698 178.9108 59.3472 -61.6607 -94.1776 21.8122 144.2243 78.0909 -98.1705 -40.3364 143.4022 -160.7776 22.961 54.4491 -64.9456 176.3563 174.7127 55.3181 -63.38 -63.026 177.5793 58.8813 27.7204 -93.6499 147.1061 57.4481 -63.4384 -174.0272 179.136 58.2495 -52.3393 -61.0687 178.0448 67.456 -77.2404 48.081 164.185 2.0808 178.3302 175.0272 -1.3276 178.8049 60.0622 -62.4356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00242 0.00356 0.00429 0.00519 0.00824 0.01198 0.01391 0.01597 0.01789 0.01913 0.01985 0.02055 0.02121 0.02328 0.02474 0.02859 0.03088 0.03392 0.03831 0.04044 0.04346 0.04391 0.04508 0.04736 0.05068 0.05941 0.06915 0.07857 0.08475 0.08531 0.08615 0.08809 0.09451 0.09919 0.10285 0.10689 0.11124 0.11691 0.12259 0.12692 0.12856 0.13422 0.15191 0.15672 0.16709 0.17509 0.17991 0.18708 0.18745 0.18960 0.19617 0.19823 0.19966 0.20775 0.22274 0.22913 0.25337 0.25963 0.27012 0.27287 0.29179 0.30343 0.31369 0.32199 0.33342 0.33822 0.33849 0.33987 0.34429 0.34861 0.34936 0.35081 0.35448 0.35499 0.35513 0.35624 0.36076 0.36329 0.36707 0.37390 0.37817 0.39705 0.41995 0.45787 0.46619 0.47425 0.51781 0.53274 0.58823 0.70077 Angle between quadratic step and forces= 74.46 degrees. 1 2 0.00036706 0.00000019 0.00000010 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.60439 2.64684 2.04967 2.64633 2.04644 2.63381 2.54422 2.63970 2.04638 2.64314 2.86650 2.83156 2.91837 2.06618 2.06954 2.67832 2.85660 2.86899 2.68482 2.85648 2.06880 2.05917 2.84521 2.05324 2.38750 2.41095 2.68814 2.05953 2.05978 2.06098 1.85456 2.05486 2.06619 2.06618 2.11682 2.08745 2.07887 2.08531 2.12181 2.07606 2.08984 2.02537 2.16798 2.10801 2.10697 2.06817 2.08223 2.02960 2.17120 2.08396 2.05189 2.14701 2.02964 1.90038 1.91772 1.82863 1.91061 1.86869 1.90957 1.83986 1.94694 1.93934 1.88487 1.94363 2.04508 1.93694 1.92068 1.87949 1.91122 1.90470 1.91038 2.02821 1.90803 1.94452 1.83203 1.93462 1.79834 2.00314 2.12432 2.07565 2.08140 2.05936 1.94203 1.87558 1.92457 1.90440 1.91385 1.90258 1.96625 1.84736 1.93561 1.93780 1.91213 1.91140 1.91821 -0.01297 3.13057 3.13793 -0.00171 0.01647 -3.09843 -3.13438 0.03390 -0.00384 3.13853 3.13585 -0.00497 0.01717 -3.13332 -3.12527 0.00743 -3.11002 0.03239 -0.01360 -3.13756 3.13670 0.01274 -0.00306 3.11031 3.11937 -0.05044 -2.99570 -0.93611 1.10540 0.16453 2.22412 -2.01755 2.06463 -2.14980 -0.17373 -1.04924 1.01952 2.99560 0.93688 -1.14989 3.02130 -1.16167 3.03474 0.92275 3.12258 1.03580 -1.07618 -1.64371 0.38070 2.51719 1.36294 -1.71340 -0.70400 2.50284 -2.80610 0.40075 0.95032 -1.13351 3.07800 3.04931 0.96548 -1.10619 -1.10001 3.09934 1.02767 0.48381 -1.63450 2.56749 1.00266 -1.10721 -3.03735 3.12651 1.01665 -0.91349 -1.06585 3.10747 1.17733 -1.34810 0.83917 2.86557 0.03632 3.11245 3.05480 -0.02317 3.12073 1.04828 -1.08971 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -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 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00008 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00014 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00004 0.00002 -0.00003 0.00005 -0.00007 -0.00011 0.00006 0.00007 0.00000 0.00004 -0.00011 -0.00004 0.00005 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00004 0.00005 -0.00003 0.00007 -0.00004 -0.00003 0.00003 -0.00005 0.00001 0.00007 0.00004 0.00004 -0.00007 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00006 -0.00001 0.00001 0.00005 0.00007 0.00003 -0.00017 0.00001 -0.00018 0.00000 -0.00003 0.00021 0.00018 -0.00079 -0.00100 -0.00003 -0.00007 0.00000 -0.00004 0.00003 0.00001 0.00008 0.00006 0.00033 0.00031 0.00038 0.00028 0.00026 0.00033 -0.00016 -0.00024 -0.00029 -0.00014 -0.00022 -0.00027 -0.00034 -0.00032 -0.00034 -0.00030 -0.00028 -0.00030 -0.00036 -0.00034 -0.00036 -0.00038 -0.00052 -0.00042 -0.00018 -0.00009 -0.00007 0.00002 -0.00015 -0.00006 0.00027 0.00022 0.00024 0.00022 0.00018 0.00020 0.00034 0.00029 0.00031 0.00068 0.00062 0.00062 -0.00040 -0.00031 -0.00028 -0.00034 -0.00025 -0.00021 -0.00034 -0.00025 -0.00021 -0.00021 -0.00028 -0.00023 0.00042 0.00033 -0.00033 -0.00025 0.00065 0.00065 0.00065 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00008 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00014 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00004 0.00002 -0.00003 0.00005 -0.00007 -0.00011 0.00006 0.00007 0.00000 0.00004 -0.00011 -0.00004 0.00005 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00004 0.00005 -0.00003 0.00007 -0.00004 -0.00003 0.00003 -0.00005 0.00001 0.00007 0.00004 0.00004 -0.00007 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00006 -0.00001 0.00001 0.00005 0.00007 0.00003 -0.00017 0.00001 -0.00018 0.00000 -0.00003 0.00021 0.00018 -0.00079 -0.00100 -0.00003 -0.00007 0.00000 -0.00004 0.00003 0.00001 0.00008 0.00006 0.00033 0.00031 0.00038 0.00028 0.00026 0.00033 -0.00016 -0.00024 -0.00029 -0.00014 -0.00022 -0.00027 -0.00034 -0.00032 -0.00034 -0.00030 -0.00028 -0.00030 -0.00036 -0.00034 -0.00036 -0.00038 -0.00052 -0.00042 -0.00018 -0.00009 -0.00007 0.00002 -0.00015 -0.00006 0.00027 0.00022 0.00024 0.00022 0.00018 0.00020 0.00034 0.00029 0.00031 0.00068 0.00062 0.00062 -0.00040 -0.00031 -0.00028 -0.00034 -0.00025 -0.00021 -0.00034 -0.00025 -0.00021 -0.00021 -0.00028 -0.00023 0.00042 0.00033 -0.00033 -0.00025 0.00065 0.00065 0.00065 2.60438 2.64685 2.04967 2.64634 2.04644 2.63381 2.54424 2.63972 2.04637 2.64312 2.86651 2.83154 2.91839 2.06617 2.06955 2.67841 2.85657 2.86895 2.68479 2.85646 2.06881 2.05917 2.84535 2.05323 2.38748 2.41095 2.68815 2.05953 2.05978 2.06098 1.85455 2.05486 2.06619 2.06618 2.11682 2.08747 2.07886 2.08532 2.12182 2.07605 2.08983 2.02533 2.16803 2.10801 2.10699 2.06815 2.08222 2.02959 2.17122 2.08397 2.05187 2.14702 2.02958 1.90036 1.91776 1.82865 1.91057 1.86874 1.90950 1.83975 1.94700 1.93941 1.88487 1.94367 2.04498 1.93690 1.92073 1.87946 1.91126 1.90469 1.91036 2.02819 1.90799 1.94458 1.83200 1.93469 1.79829 2.00311 2.12435 2.07560 2.08141 2.05942 1.94206 1.87562 1.92450 1.90440 1.91385 1.90258 1.96624 1.84736 1.93563 1.93778 1.91212 1.91140 1.91821 -0.01300 3.13056 3.13785 -0.00177 0.01647 -3.09842 -3.13434 0.03396 -0.00382 3.13836 3.13586 -0.00515 0.01717 -3.13335 -3.12505 0.00761 -3.11081 0.03139 -0.01363 -3.13763 3.13670 0.01270 -0.00303 3.11033 3.11945 -0.05038 -2.99537 -0.93580 1.10578 0.16481 2.22438 -2.01722 2.06447 -2.15004 -0.17402 -1.04938 1.01930 2.99532 0.93655 -1.15021 3.02097 -1.16197 3.03446 0.92245 3.12223 1.03547 -1.07654 -1.64409 0.38018 2.51677 1.36276 -1.71349 -0.70407 2.50286 -2.80625 0.40069 0.95059 -1.13329 3.07824 3.04954 0.96566 -1.10599 -1.09967 3.09964 1.02798 0.48449 -1.63388 2.56811 1.00226 -1.10752 -3.03762 3.12618 1.01640 -0.91371 -1.06619 3.10722 1.17712 -1.34831 0.83890 2.86534 0.03674 3.11278 3.05447 -0.02342 3.12138 1.04893 -1.08906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001559 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.552583e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3782 1.4006 1.0846 1.4004 1.0829 1.3938 1.3463 1.3969 1.0829 1.3987 1.5169 1.4984 1.5443 1.0934 1.0952 1.4173 1.5116 1.5182 1.4207 1.5116 1.0948 1.0897 1.5056 1.0865 1.2634 1.2758 1.4225 1.0899 1.09 1.0906 0.9814 1.0874 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 121.285 119.6023 119.1106 119.4797 121.5705 118.9497 119.7388 116.0452 124.216 120.7798 120.7207 118.4976 119.3032 116.2875 124.4008 119.4019 117.5647 123.0146 116.2896 108.8836 109.8775 104.7729 109.4697 107.068 109.4105 105.416 111.5513 111.1162 107.9951 111.3618 117.1747 110.9787 110.0468 107.6869 109.5048 109.1312 109.4566 116.2078 109.3221 111.4129 104.9676 110.8458 103.0371 114.7714 121.7143 118.9262 119.2554 117.9924 111.2699 107.4629 110.2699 109.1139 109.6555 109.0099 112.6576 105.8459 110.9024 111.0278 109.5568 109.5149 109.9052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 13 13 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 -0.7434 179.3686 179.7899 -0.0981 0.9438 -177.527 -179.5869 1.9422 -0.2202 179.8245 179.6708 -0.2846 0.9838 -179.526 -179.0647 0.4255 -178.1912 1.8557 -0.7791 -179.7688 179.7195 0.7299 -0.1755 178.2079 178.7266 -2.89 -171.641 -53.6352 63.3349 9.4269 127.4326 -115.5972 118.2944 -123.1743 -9.9537 -60.1169 58.4144 171.635 53.6795 -65.8841 173.108 -66.5587 173.8777 52.8698 178.9108 59.3472 -61.6607 -94.1776 21.8122 144.2243 78.0909 -98.1705 -40.3364 143.4022 -160.7776 22.961 54.4491 -64.9456 176.3563 174.7127 55.3181 -63.38 -63.026 177.5793 58.8813 27.7204 -93.6499 147.1061 57.4481 -63.4384 -174.0272 179.136 58.2495 -52.3393 -61.0687 178.0448 67.456 -77.2404 48.081 164.185 2.0808 178.3302 175.0272 -1.3276 178.8049 60.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 396 A 396 664 413 62 62 1278.8313398278 32 32 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.378183 0.000000 2.399995 1.400375 0.000000 2.769988 2.416596 1.393751 0.000000 2.416957 2.803359 2.426189 1.396872 0.000000 1.400646 2.421990 2.794809 2.412483 1.398689 0.000000 3.843478 4.317575 3.778817 2.475684 1.516886 2.579661 0.000000 4.406181 5.243793 5.021850 3.855737 2.600194 3.007169 1.544335 0.000000 4.245126 5.192096 5.178453 4.208664 2.950242 2.973368 2.418379 1.417308 0.000000 3.591170 4.769523 5.139928 4.487247 3.194248 2.555505 3.261994 2.422096 1.420744 0.000000 2.479791 3.764585 4.291120 3.811156 2.546628 1.498396 3.072756 2.690566 2.416847 1.511584 0.000000 3.533502 4.705144 5.040821 4.348918 3.042831 2.450514 3.065979 2.426769 2.820213 2.393193 1.505620 0.000000 4.303451 5.311305 5.332194 4.347843 3.034409 3.000612 2.431290 1.511646 2.416098 2.663200 2.336054 1.263410 0.000000 1.084639 2.133695 3.383936 3.854604 3.395635 2.148585 4.722907 5.032837 4.721188 3.770075 2.649468 3.754350 4.742226 0.000000 2.152877 1.082927 2.145201 3.391034 3.886136 3.411005 5.399625 6.305863 6.187551 5.649203 4.632055 5.607106 6.312608 2.481017 0.000000 3.596197 2.330101 1.346345 2.421883 3.682879 4.139030 4.897149 6.247445 6.429510 6.450769 5.633324 6.359780 6.611199 4.462252 2.529325 0.000000 3.852803 3.403975 2.158068 1.082896 2.137140 3.386020 2.617424 4.141670 4.655433 5.201474 4.679752 5.048513 4.806142 4.937385 4.291435 2.710176 0.000000 4.464371 4.763390 4.038236 2.701742 2.137746 3.306709 1.093373 2.107499 2.653934 3.736371 3.866506 4.053519 3.354930 5.388416 5.818932 5.001857 2.544385 0.000000 4.426851 4.775732 4.103225 2.785865 2.151738 3.255645 1.095156 2.170663 3.358454 4.176479 3.782448 3.404556 2.645199 5.326369 5.832367 5.097889 2.687466 1.760037 0.000000 5.906654 6.666818 6.281507 4.995595 3.918017 4.510991 2.532278 1.518204 2.375546 3.615383 4.148025 3.670206 2.502387 6.549707 7.741452 7.411770 5.010577 2.641530 2.786067 0.000000 4.444217 5.709194 6.168500 5.522812 4.188014 3.477384 4.103474 2.963494 2.069625 1.094763 2.142064 2.595283 2.896052 4.436310 6.540028 7.492864 6.226344 4.615634 4.912971 3.896346 0.000000 3.547986 4.632171 5.086885 4.618271 3.516267 2.816238 3.832316 3.259052 2.036314 1.089664 2.133514 3.356368 3.703908 3.651566 5.411297 6.326346 5.372345 4.106493 4.849692 4.405029 1.783419 0.000000 5.383534 6.318368 6.248578 5.212244 4.029387 4.140589 3.222377 2.403836 3.511643 3.872055 3.533987 2.190748 1.275818 5.813163 7.305886 7.460533 5.519989 4.100928 3.025812 2.744145 3.914050 4.937742 0.000000 6.345575 7.001723 6.491051 5.154033 4.218632 4.970074 2.748250 2.166380 3.332282 4.495253 4.758298 4.043128 2.790794 7.052863 8.081565 7.545606 5.022839 2.922267 2.555917 1.089857 4.791640 5.337028 2.610438 0.000000 6.227019 6.867466 6.367982 5.064297 4.147327 4.879469 2.774869 2.118067 2.552623 3.952338 4.681584 4.494365 3.424664 6.931740 7.934172 7.412662 4.956131 2.433348 3.177044 1.089990 4.347202 4.522767 3.811528 1.775905 0.000000 6.483325 7.388323 7.150577 5.925671 4.740179 5.093521 3.480080 2.154455 2.659881 3.710014 4.420435 3.840381 2.743364 6.989480 8.442608 8.338241 6.034480 3.663724 3.763016 1.090623 3.677735 4.549655 2.828425 1.782377 1.775381 0.000000 2.561004 3.938320 4.765204 4.558801 3.436087 2.148135 4.133407 3.733431 3.356084 2.152747 1.086526 2.045847 3.157831 2.267177 4.614181 6.063821 5.517975 4.933889 4.785291 5.145468 2.437234 2.525058 4.224853 5.753650 5.711355 5.298647 0.000000 4.772648 3.637428 2.373596 2.799916 4.196158 5.015011 5.071868 6.557357 6.882828 7.175505 6.496218 7.078646 7.094102 5.730664 3.949316 1.422503 2.498833 4.963803 5.116273 7.500247 8.241489 7.108617 7.830113 7.509910 7.384656 8.513806 7.087121 0.000000 5.593181 4.341664 3.243917 3.863033 5.255094 5.989889 6.159161 7.642636 7.936010 8.184721 7.483291 8.100292 8.160540 6.474299 4.414654 2.012622 3.578069 6.027429 6.182846 8.579504 9.253689 8.059637 8.886828 8.575287 8.438798 9.597081 8.008725 1.087388 0.000000 4.978379 3.985797 2.687052 2.780029 4.099949 5.041501 4.803743 6.263005 6.488927 6.918221 6.463218 7.119172 7.018053 5.973178 4.424760 2.080582 2.302685 4.473870 4.971861 7.096909 8.003871 6.785433 7.806861 7.174862 6.835217 8.120407 7.147364 1.093382 1.781534 0.000000 5.014109 4.016184 2.705281 2.789765 4.127497 5.079677 4.818283 6.346113 6.891758 7.275571 6.518486 6.869522 6.787798 6.011306 4.453639 2.082103 2.284172 4.797143 4.633561 7.200054 8.303642 7.370558 7.370040 7.059663 7.168223 8.235556 7.166357 1.093375 1.781069 1.790248 0.000000 5.539552 6.512205 6.576074 5.679196 4.533528 4.444866 3.971679 3.262894 4.253541 4.345469 3.772692 2.279915 1.885601 5.845091 7.428465 7.780824 6.072007 4.934207 3.717827 3.719591 4.283013 5.412603 0.981390 3.556076 4.788547 3.715991 4.249714 8.245597 9.271461 8.336418 7.757771 0.000000 C13H15O4(1+) 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,10,5,3,6,11,13,8,23,16,9,12/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3/rA:32C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9754329 0.3095586 0.2764107 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.32D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -805.016719405706 -805.016719406 1 8.021038009496e+02 -4.418076353980e+03 1.532129963193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434686791 LenY= 15434515781 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 9670 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3124985574. 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= 78606 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.03D+02 5.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 9.10D+00 5.07D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 1.44D-01 5.42D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.06D-03 4.48D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 5.44D-06 1.72D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 2.35D-08 9.51D-06. 65 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 7.81D-11 5.41D-07. 13 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 2.51D-13 3.82D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 8.12D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 657 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.935 -0.794 208.747 -0.804 -2.176 128.149 204.170 -0.022 197.177 -2.439 -0.453 132.321 (Enter /home/kwy/g16/l716.exe) PT6403.400S 2022-01-22T00:48:00.000 -19.76802 -19.76599 -19.66980 -19.66499 -10.78540 -10.66806 -10.65876 -10.62583 -10.62334 -10.59005 -10.58706 -10.57981 -10.57565 -10.56764 -10.55801 -10.55469 -10.55454 -1.36623 -1.27869 -1.21163 -1.20963 -0.99907 -0.97284 -0.92714 -0.88987 -0.85846 -0.84464 -0.82029 -0.79920 -0.78248 -0.74863 -0.71689 -0.70594 -0.67998 -0.65272 -0.63858 -0.61193 -0.60445 -0.58553 -0.58339 -0.56302 -0.55915 -0.55412 -0.54201 -0.53781 -0.52536 -0.51499 -0.50943 -0.50164 -0.48906 -0.47818 -0.47644 -0.46219 -0.45861 -0.43854 -0.43223 -0.42603 -0.40629 -0.40063 -0.37253 -0.32712 -0.29742 -0.05382 -0.00397 0.00620 0.04140 0.07002 0.07722 0.08704 0.09507 0.10430 0.11336 0.11377 0.12412 0.12560 0.13724 0.14416 0.15019 0.15127 0.15469 0.16255 0.16778 0.17794 0.18806 0.20126 0.21156 0.22004 0.23567 0.25062 0.25971 0.27305 0.28678 0.29260 0.31065 0.33041 0.33553 0.34213 0.35048 0.35077 0.35423 0.36503 0.37603 0.38038 0.39781 0.40762 0.41665 0.42194 0.42885 0.43577 0.44924 0.45793 0.46283 0.47553 0.48120 0.48608 0.49036 0.50004 0.50531 0.50991 0.51603 0.52319 0.53718 0.54378 0.54802 0.56383 0.56529 0.57396 0.58367 0.59477 0.60353 0.60700 0.61350 0.61890 0.62089 0.63383 0.63447 0.63976 0.64419 0.64677 0.65476 0.67025 0.67202 0.68007 0.68792 0.69938 0.70962 0.71955 0.73057 0.75122 0.76378 0.78089 0.79023 0.80499 0.82199 0.83235 0.85049 0.85686 0.87212 0.87959 0.89107 0.91468 0.92453 0.93294 0.94076 0.94864 0.98733 0.99397 1.01127 1.04997 1.05393 1.06636 1.07342 1.08056 1.10589 1.11864 1.13803 1.14575 1.15851 1.16852 1.18765 1.19296 1.21348 1.23918 1.24554 1.25801 1.27577 1.28481 1.29730 1.32280 1.35981 1.36433 1.37024 1.39040 1.41014 1.42227 1.44001 1.44242 1.45754 1.46856 1.48093 1.49202 1.49393 1.50051 1.50972 1.51791 1.52331 1.53300 1.55155 1.55649 1.56186 1.56542 1.58003 1.59014 1.60374 1.61408 1.62014 1.62581 1.62874 1.63922 1.64678 1.65213 1.66012 1.66590 1.68758 1.69018 1.69804 1.71015 1.71214 1.72004 1.73232 1.74931 1.76271 1.77551 1.78658 1.79662 1.81301 1.81863 1.83693 1.84034 1.84140 1.86022 1.88742 1.90760 1.91295 1.93295 1.93417 1.95904 1.96423 1.97409 1.99766 2.00100 2.00594 2.03131 2.03439 2.04355 2.06577 2.08009 2.09458 2.11189 2.11493 2.13380 2.15063 2.15528 2.18138 2.19056 2.20894 2.22101 2.27276 2.29852 2.31765 2.32635 2.34155 2.37145 2.38354 2.39839 2.41986 2.43134 2.44004 2.45348 2.45998 2.46762 2.48985 2.50267 2.51094 2.52703 2.54334 2.55824 2.56375 2.57905 2.58910 2.59376 2.60838 2.62030 2.62593 2.63571 2.64710 2.66608 2.67254 2.68846 2.69807 2.70871 2.72469 2.73448 2.75177 2.78957 2.79633 2.83000 2.85690 2.88018 2.90003 2.92014 2.93144 2.93800 2.95973 2.98026 2.99958 3.00948 3.03148 3.05450 3.06357 3.07440 3.09782 3.10387 3.12265 3.13168 3.16468 3.18636 3.22192 3.23116 3.23525 3.25770 3.28368 3.30061 3.32466 3.34426 3.35367 3.39811 3.43631 3.44176 3.47415 3.54234 3.56771 3.60873 3.64641 3.66718 3.73647 3.75124 3.80089 3.80784 3.83271 3.84070 3.84757 3.86290 3.91787 3.97590 4.04956 4.06126 4.10613 4.11862 4.12261 4.15535 4.21272 4.22672 4.29119 4.36673 4.45108 4.85961 4.88912 5.00202 5.01188 5.16578 5.18774 5.34938 5.38466 5.39184 5.61697 5.78213 5.86008 5.88164 23.54779 23.76703 23.78164 23.84680 23.93856 23.94993 23.96653 23.98286 23.98700 24.00850 24.11387 24.16416 24.24144 49.89972 50.00193 50.02463 50.05950 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H -0.082639 -0.142507 0.192483 -0.148983 -0.021790 -0.046817 -0.203809 -0.145390 -0.367151 0.011011 -0.190761 -0.242654 0.584846 0.162613 0.165782 -0.372851 0.178599 0.220643 0.217825 -0.295426 0.193411 0.202238 -0.271922 0.174667 0.182961 0.177262 0.245538 -0.230766 0.172873 0.159835 0.158673 0.362205 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 C C C C C C C C O C C O C O C O C 0.079975 0.023275 0.192483 0.029616 -0.021790 -0.046817 0.234658 -0.145390 -0.367151 0.406661 0.054777 -0.242654 0.584846 -0.372851 0.239465 0.090284 0.260615 1.00000 -2.82541578e+00 -3.63605210e-02 1.23733559e+00 2.31934908e+02 -7.93563650e-01 2.08747184e+02 -8.03568584e-01 -2.17595266e+00 1.28149463e+02 -19.9617 -5.1693 -0.0006 0.0005 0.0009 17.7618 59.2534 75.7887 119.2278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.0233 75.7384 119.1489 135.2470 169.0241 185.3183 214.7721 249.7619 269.6020 274.3893 276.6724 307.4148 333.9519 353.5853 392.8597 436.3113 450.9035 465.9535 478.6447 521.7297 544.0663 555.6902 607.8433 625.2751 649.4093 682.8253 735.2483 758.5242 761.4956 798.4767 853.5962 862.8830 884.7089 896.7613 909.7632 931.6333 976.7956 988.7066 999.5291 1004.3862 1051.4828 1089.9408 1131.3129 1139.5281 1162.9535 1181.8893 1194.4688 1200.7550 1207.7799 1221.3162 1234.1401 1243.4259 1270.9863 1294.7893 1303.9984 1308.5487 1345.9558 1364.5753 1373.7507 1405.1986 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