Gaussian 16 GINC-KWY-DESKTOP KWY TitleCard Required ES64L-G16RevA.03 28-Feb-2024 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 freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 220.13670000000002 1 1 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/IM5_ortho.log mem=300GB chk=IM5_ortho.chk #p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 1/18=20,19=15,26=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=15,26=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=15,26=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 1 1 12 1 1 16 1 1 1 1 1 16 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 1 1 0 1 1 0 1 1 1 1 1 0 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 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3943 1.4493 1.3129 1.3919 1.0814 1.3977 1.0926 1.3762 1.0834 1.4605 1.5035 1.6644 1.0909 1.5575 1.091 1.0845 1.4318 1.5157 1.5133 1.4273 1.5756 1.1708 1.1288 1.4065 1.081 1.3513 1.19 1.0852 1.0884 1.0882 1.4382 1.0938 1.088 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 120.0862 124.8861 115.0085 118.3074 121.8557 119.6751 123.3168 118.1283 118.5528 119.6069 120.4563 119.9368 119.5363 120.4391 119.4523 117.3565 110.3684 114.9507 95.3455 118.2691 95.2812 110.2104 108.6266 111.6596 107.8306 109.965 108.4432 110.4822 108.3985 110.2949 109.5178 107.0073 111.1439 116.822 111.247 108.2341 108.6054 102.2337 114.7313 111.5363 119.5526 110.7889 89.2108 108.0397 117.9442 110.1906 118.504 114.4493 125.9107 119.3062 109.8303 108.7343 110.1861 109.3992 108.8975 109.7809 118.9855 110.1662 105.57 110.2131 110.1988 110.8333 109.7314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 27 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 31 -9.93 174.7105 171.7461 -3.6134 16.1128 -91.5839 162.0947 -165.4043 86.899 -19.4224 4.5854 -173.8142 0.8115 -178.6487 176.2752 -3.185 1.7061 -178.2932 -178.8358 1.1649 4.905 176.1832 -175.0957 -3.8175 -13.5043 102.7275 -158.3395 175.1307 -68.6375 30.2956 -97.3245 20.6067 140.1492 73.961 -168.1079 -48.5654 89.384 -144.0299 -32.6847 -32.4227 94.1634 -154.4914 -151.5242 -24.9381 86.4071 34.9219 -85.0851 153.0233 -83.4987 156.4943 34.6028 158.4393 38.4323 -83.4592 -75.6098 43.7222 164.2946 69.717 -103.5583 -50.8905 135.8342 -168.9129 17.8119 54.7484 -64.9308 174.7091 174.9638 55.2847 -65.0755 -65.5053 174.8156 54.4555 5.4866 -106.0729 132.681 75.8751 -51.9866 -177.695 -168.7952 63.3431 -62.3653 -47.9031 -175.7648 58.5268 -85.1815 47.5442 177.7005 2.5966 176.3526 59.2127 178.171 -63.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1309.5832615611 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= 2.66D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. local minimum Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00179 0.00554 0.00753 0.01044 0.01265 0.01458 0.01646 0.02156 0.02162 0.02234 0.02357 0.02393 0.02816 0.03158 0.03508 0.03845 0.04560 0.04775 0.04987 0.05451 0.05528 0.05692 0.05817 0.06002 0.06340 0.07004 0.07472 0.07934 0.08512 0.09508 0.09923 0.10382 0.10537 0.10830 0.11129 0.12218 0.13531 0.14651 0.15843 0.15980 0.15992 0.16011 0.16017 0.16046 0.16121 0.16533 0.16683 0.18553 0.19406 0.21629 0.22124 0.22674 0.23653 0.24399 0.25369 0.25642 0.27313 0.28627 0.29281 0.30001 0.31020 0.31753 0.32808 0.34101 0.34387 0.34464 0.34655 0.34732 0.34879 0.35002 0.35025 0.35060 0.35386 0.35588 0.35629 0.35879 0.36178 0.37300 0.38676 0.39419 0.40145 0.41913 0.44087 0.45267 0.46199 0.49097 0.51867 0.65293 1.16658 -1.86711360e-09 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 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63446 2.82342 2.44477 2.60290 2.04190 2.68704 2.05054 2.55801 2.04555 2.82450 2.83141 2.94900 2.08810 2.93913 2.06091 2.07152 2.69907 2.89389 2.85977 2.68552 2.86251 2.06911 2.06366 2.70032 2.05407 2.55138 2.25635 2.06055 2.06148 2.06054 2.73380 2.05909 2.05041 2.05944 2.12410 2.17439 1.98435 2.05969 2.11831 2.10515 2.16359 2.06029 2.05927 2.10212 2.07756 2.10345 2.09817 2.11796 2.06705 2.01695 1.94638 1.81014 1.98310 1.85445 1.83090 1.95344 1.89520 1.92289 1.88877 1.92372 1.87770 1.90148 1.87539 1.93174 1.95509 1.87587 1.92476 2.02850 1.95138 1.91652 1.88033 1.88117 1.92948 1.90478 1.98651 1.92736 1.88809 1.90028 1.92000 1.83562 2.04549 2.01378 2.17598 2.09123 1.92797 1.89461 1.92254 1.90653 1.90369 1.90832 2.10015 1.91176 1.83273 1.90917 1.93221 1.94262 1.93207 0.04140 -3.10881 -3.13034 0.00263 -0.06648 -2.36622 1.95553 3.10222 0.80248 -1.15896 -0.02480 3.08878 -0.00044 3.13202 -3.13347 -0.00101 -0.01204 3.11820 3.13868 -0.01426 -0.01686 3.12195 3.13625 -0.00812 0.05323 2.33558 -1.94349 -3.08566 -0.80332 1.20080 -2.19789 -0.11396 1.93834 0.94097 3.02490 -1.20598 1.56666 -2.57310 -0.57293 -0.75014 1.39329 -2.88972 -2.76819 -0.62476 1.37541 0.58274 -1.53893 2.64172 -1.50497 2.65654 0.55401 2.72922 0.60755 -1.49499 -1.58426 0.48818 2.60504 1.25624 -1.81373 -0.83155 2.38167 -2.91999 0.29322 0.95028 -1.13972 3.05453 3.02484 0.93483 -1.15411 -1.12258 3.07060 0.98166 0.40041 -1.68679 2.52381 1.10977 -1.04842 -3.05145 -3.06553 1.05947 -0.94356 -0.98505 3.13994 1.13691 -1.46327 0.72972 2.78685 0.17233 -3.03715 1.07583 -3.13183 -1.05776 -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 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0.00003 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00004 0.00008 0.00000 0.00002 0.00001 -0.00005 -0.00003 -0.00005 0.00007 0.00013 0.00002 0.00009 -0.00002 0.00006 0.00000 0.00001 -0.00007 -0.00007 -0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00009 0.00008 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00009 -0.00009 -0.00011 0.00008 0.00006 0.00006 0.00008 0.00006 0.00006 0.00007 0.00005 0.00005 -0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00012 -0.00011 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00005 0.00008 -0.00001 0.00000 -0.00001 -0.00006 -0.00005 -0.00007 0.00007 0.00013 0.00002 0.00010 -0.00002 0.00006 0.00000 0.00001 -0.00008 -0.00007 -0.00003 -0.00000 -0.00004 -0.00001 0.00003 0.00004 0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00007 0.00008 0.00007 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00009 -0.00009 -0.00010 0.00008 0.00006 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 0.00005 -0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00012 -0.00011 -0.00012 2.63446 2.82342 2.44477 2.60290 2.04190 2.68704 2.05054 2.55801 2.04555 2.82451 2.83141 2.94901 2.08810 2.93912 2.06091 2.07152 2.69907 2.89388 2.85977 2.68553 2.86251 2.06910 2.06366 2.70032 2.05407 2.55138 2.25635 2.06055 2.06148 2.06054 2.73379 2.05909 2.05041 2.05944 2.12411 2.17437 1.98436 2.05970 2.11831 2.10514 2.16359 2.06029 2.05927 2.10212 2.07756 2.10345 2.09818 2.11795 2.06705 2.01694 1.94641 1.81014 1.98308 1.85445 1.83090 1.95347 1.89520 1.92287 1.88877 1.92372 1.87768 1.90148 1.87541 1.93173 1.95508 1.87587 1.92475 2.02851 1.95138 1.91652 1.88034 1.88117 1.92945 1.90478 1.98651 1.92736 1.88808 1.90029 1.91998 1.83562 2.04550 2.01377 2.17598 2.09124 1.92797 1.89461 1.92254 1.90653 1.90369 1.90832 2.10015 1.91177 1.83274 1.90916 1.93221 1.94262 1.93207 0.04139 -3.10879 -3.13030 0.00271 -0.06649 -2.36622 1.95552 3.10216 0.80243 -1.15902 -0.02472 3.08891 -0.00042 3.13212 -3.13349 -0.00095 -0.01204 3.11821 3.13861 -0.01433 -0.01689 3.12195 3.13622 -0.00813 0.05326 2.33562 -1.94345 -3.08566 -0.80330 1.20081 -2.19794 -0.11399 1.93828 0.94095 3.02490 -1.20601 1.56664 -2.57310 -0.57293 -0.75015 1.39330 -2.88972 -2.76820 -0.62475 1.37542 0.58275 -1.53891 2.64174 -1.50498 2.65654 0.55401 2.72924 0.60757 -1.49496 -1.58419 0.48826 2.60511 1.25622 -1.81377 -0.83158 2.38162 -2.92002 0.29318 0.95029 -1.13971 3.05453 3.02485 0.93485 -1.15410 -1.12258 3.07061 0.98166 0.40032 -1.68687 2.52370 1.10985 -1.04836 -3.05139 -3.06546 1.05952 -0.94351 -0.98498 3.13999 1.13697 -1.46329 0.72971 2.78684 0.17233 -3.03713 1.07571 -3.13194 -1.05788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000403 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.026813e-09 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 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3941 1.4941 1.2937 1.3774 1.0805 1.4219 1.0851 1.3536 1.0825 1.4947 1.4983 1.5605 1.105 1.5553 1.0906 1.0962 1.4283 1.5314 1.5133 1.4211 1.5148 1.0949 1.092 1.4289 1.087 1.3501 1.194 1.0904 1.0909 1.0904 1.4467 1.0896 1.085 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 121.7022 124.5831 113.6948 118.0116 121.3704 120.6162 123.9646 118.0459 117.9875 120.4427 119.0352 120.5189 120.2163 121.3501 118.4335 115.5626 111.5192 103.7134 113.6233 106.2521 104.9029 111.9238 108.5869 110.1733 108.2188 110.2208 107.5841 108.9466 107.4522 110.6805 112.0185 107.4793 110.2803 116.2242 111.8056 109.8087 107.7347 107.7832 110.5508 109.1358 113.8187 110.4295 108.1794 108.8779 110.0077 105.1735 117.1981 115.3811 124.6744 119.8186 110.4647 108.5534 110.1535 109.2364 109.0735 109.3388 120.3299 109.5359 105.0078 109.3876 110.7076 111.3041 110.6994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 2.3722 -178.122 -179.3554 0.1504 -3.8089 -135.5744 112.0435 177.7444 45.9788 -66.4032 -1.4207 176.9741 -0.025 179.4515 -179.5347 -0.0581 -0.6898 178.6597 179.8333 -0.8172 -0.9662 178.8747 179.694 -0.4651 3.05 133.8188 -111.3537 -176.7955 -46.0267 68.8008 -125.93 -6.5294 111.0586 53.9136 173.3142 -69.0978 89.7631 -147.4277 -32.8262 -42.9796 79.8296 -165.5689 -158.6055 -35.7963 78.8052 33.3884 -88.1742 151.3592 -86.2286 152.2088 31.7422 156.3729 34.8103 -85.6563 -90.7712 27.9705 149.2578 71.9772 -103.9189 -47.6443 136.4596 -167.3034 16.8005 54.4473 -65.3011 175.0115 173.3104 53.5621 -66.1254 -64.319 175.9327 56.2452 22.9416 -96.6457 144.6035 63.5852 -60.0698 -174.835 -175.6419 60.703 -54.0622 -56.4394 179.9055 65.1403 -83.8391 41.8098 159.675 9.8737 -174.016 61.6404 -179.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394331 0.000000 2.392142 1.391941 0.000000 2.821506 2.455222 1.397662 0.000000 2.485706 2.842555 2.397529 1.376248 0.000000 1.449270 2.463852 2.789326 2.451297 1.460493 0.000000 3.865421 4.345038 3.781608 2.500229 1.503496 2.559868 0.000000 4.542337 5.059946 4.560312 3.389283 2.510797 3.215928 1.557461 0.000000 4.404448 4.638710 4.068410 3.125235 2.707736 3.378724 2.456888 1.431788 0.000000 3.516113 3.788028 3.574529 3.084891 2.696721 2.799925 3.113827 2.435441 1.427289 0.000000 2.559260 3.381407 3.616296 3.211979 2.314357 1.664416 2.902549 2.654422 2.479812 1.575574 0.000000 3.685826 4.687907 4.878844 4.228894 3.067542 2.531868 3.004006 2.412220 2.785605 2.415211 1.406517 0.000000 4.594144 5.452145 5.325105 4.360567 3.200119 3.240678 2.492608 1.515680 2.407776 2.775049 2.370327 1.351328 0.000000 2.169149 1.081402 2.144148 3.420544 3.922180 3.457571 5.425000 6.110056 5.596482 4.641956 4.278487 5.604847 6.458998 0.000000 3.904162 3.427551 2.159209 1.083374 2.134455 3.438954 2.703346 3.535763 3.253784 3.593077 4.026994 4.907641 4.775547 4.298136 0.000000 4.594594 4.816762 3.974401 2.584305 2.120958 3.444474 1.090953 2.157872 2.878595 3.778441 3.867087 4.047782 3.391585 5.865492 2.344686 0.000000 4.154304 4.867203 4.501857 3.320425 2.154102 2.794813 1.084463 2.180632 3.358536 3.913595 3.328570 3.105141 2.569079 5.932016 3.609701 1.764885 0.000000 6.009580 6.433235 5.750306 4.465058 3.787361 4.677866 2.520101 1.513337 2.368067 3.688927 4.142880 3.712434 2.498445 7.483672 4.280117 2.550613 2.956265 0.000000 4.322852 4.670690 4.617946 4.245971 3.815360 3.694509 4.090930 3.099649 2.110340 1.170755 2.152869 2.613187 3.053646 5.407104 4.727735 4.790200 4.790218 4.166638 0.000000 3.384255 3.234267 2.885626 2.709260 2.840041 3.063805 3.602877 3.248423 2.083114 1.128791 2.290134 3.426621 3.834965 3.973512 3.189444 4.076621 4.514041 4.421057 1.901337 0.000000 5.613267 6.565093 6.469816 5.460201 4.250807 4.245984 3.331492 2.414336 3.444248 3.911841 3.456957 2.194607 1.189967 7.568270 5.816846 4.126553 3.110769 2.818806 4.011983 4.996698 0.000000 6.412149 6.953085 6.316206 4.979427 4.161777 5.010204 2.705401 2.140593 3.315529 4.536532 4.693982 4.077264 2.782094 8.028129 4.808699 2.689539 2.752639 1.085218 5.046292 5.305989 2.760384 0.000000 6.277529 6.476343 5.588282 4.278468 3.924205 5.055317 2.774060 2.129081 2.556534 3.971161 4.665971 4.513398 3.430693 7.499394 3.840561 2.395113 3.413224 1.088445 4.564923 4.459632 3.888665 1.774001 0.000000 6.646869 7.101132 6.486677 5.287644 4.613830 5.339482 3.471142 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6.340934 8.285041 5.943537 5.223708 7.464166 8.669868 8.614688 8.834595 3.630904 3.936684 1.438236 0.000000 2.678797 2.800673 4.156564 5.136352 5.093001 3.995247 6.474656 6.889485 6.453265 5.203430 4.426222 5.532868 6.719808 2.346366 6.158236 7.211677 6.776863 8.388033 5.586940 4.855314 7.686612 8.896499 8.673959 8.855296 3.561022 4.444785 2.085560 1.093792 0.000000 3.228589 3.869534 5.245564 6.006774 5.652131 4.347491 6.889478 7.432566 7.315322 6.167843 5.005931 5.793950 7.013627 3.622905 7.077222 7.716198 6.911339 8.935525 6.553970 6.076575 7.801838 9.258317 9.360913 9.442110 4.124614 4.375131 2.022965 1.088030 1.789415 0.000000 2.705957 2.798227 4.102087 5.070103 5.059774 4.074679 6.454295 7.244046 7.058439 6.035885 5.100105 6.136322 7.186349 2.330091 6.066993 7.085811 6.600312 8.704477 6.673162 5.700512 8.115041 9.054320 8.937462 9.350356 4.449087 4.405032 2.083636 1.090507 1.798337 1.781619 0.000000 3.375801 2.136609 1.092553 2.146360 3.377546 3.880613 4.644242 5.379868 4.743531 4.315458 4.598618 5.884938 6.274705 2.443095 2.469218 4.648339 5.427777 6.439628 5.302216 3.439718 7.430297 7.057059 6.122480 7.161694 4.787744 4.918798 4.521457 4.850395 4.686613 5.932572 4.616134 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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9928026 0.3672787 0.3111929 -19.72664 -19.71339 -19.66289 -19.64366 -10.70504 -10.69111 -10.68297 -10.64717 -10.63991 -10.63210 -10.62108 -10.61732 -10.61451 -10.59021 -10.58068 -10.58002 -10.54257 -1.28757 -1.26945 -1.20077 -1.18906 -1.03420 -0.95206 -0.94173 -0.91272 -0.86362 -0.83366 -0.82506 -0.78687 -0.77364 -0.74120 -0.71280 -0.66869 -0.66094 -0.63990 -0.63005 -0.60864 -0.60528 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0.88729 0.91192 0.92251 0.92599 0.93974 0.95389 0.96699 0.97867 1.01476 1.02190 1.04736 1.07056 1.07714 1.08629 1.09656 1.10500 1.11500 1.12597 1.13527 1.16817 1.18844 1.19397 1.22226 1.24135 1.24880 1.25962 1.26951 1.29771 1.31064 1.32556 1.38157 1.39324 1.39875 1.40503 1.41641 1.43682 1.44984 1.46241 1.46801 1.47155 1.48653 1.48900 1.49075 1.50506 1.51458 1.52403 1.52995 1.54895 1.55357 1.56657 1.56720 1.57181 1.58797 1.59060 1.59691 1.60661 1.61474 1.62473 1.63510 1.64314 1.64826 1.65793 1.66638 1.67996 1.68741 1.69176 1.69990 1.71603 1.72372 1.74392 1.74971 1.76046 1.77605 1.77639 1.79066 1.79647 1.80869 1.82330 1.84012 1.85808 1.86623 1.87388 1.87815 1.89359 1.91248 1.91581 1.92664 1.94378 1.94977 1.96564 1.97759 1.98514 1.99461 2.01360 2.04028 2.04580 2.06401 2.07983 2.09122 2.10184 2.13331 2.14807 2.15581 2.17566 2.19515 2.19972 2.21964 2.23270 2.24942 2.26502 2.30188 2.33239 2.34031 2.35515 2.36529 2.37926 2.40909 2.42652 2.42951 2.43789 2.46163 2.47362 2.49509 2.49982 2.51401 2.52425 2.53663 2.56454 2.56564 2.58160 2.58728 2.59846 2.60519 2.61844 2.63526 2.64527 2.65804 2.67606 2.68316 2.69967 2.72243 2.74099 2.76356 2.77449 2.78575 2.81387 2.82254 2.83764 2.84267 2.85542 2.88757 2.90159 2.91007 2.92093 2.94211 2.95291 2.96253 2.98332 3.01014 3.02258 3.02741 3.05170 3.06334 3.06718 3.07793 3.11237 3.14314 3.15264 3.19815 3.21865 3.25414 3.25482 3.28019 3.31662 3.32741 3.35679 3.37916 3.39886 3.40661 3.42984 3.48716 3.49966 3.52968 3.59891 3.62384 3.66773 3.69524 3.71541 3.76434 3.79129 3.83169 3.83988 3.85167 3.87854 3.97136 3.99388 4.02671 4.06802 4.09733 4.12328 4.13736 4.16496 4.20189 4.22584 4.23678 4.35219 4.37940 4.74311 4.99205 5.01515 5.06228 5.11784 5.15958 5.29007 5.36293 5.37285 5.63369 5.75591 5.81392 5.91270 23.59312 23.72072 23.74893 23.83646 23.91639 23.92378 23.93047 23.99194 24.00810 24.02356 24.03890 24.12600 24.19875 49.97763 49.98750 50.07809 50.10705 1-A. 10.6658 4.8654 0.4210 11.7306 -61.0422 -89.9383 -90.9760 -9.3501 5.9696 -3.3017 19.6100 -9.2862 -10.3238 -9.3501 5.9696 -3.3017 174.7246 38.5709 6.5783 46.0968 11.7718 9.7254 -3.2962 -10.0578 5.3918 15.5325 -2516.1147 -936.0333 -414.9394 -210.7910 17.7150 -30.9272 8.2053 7.5472 4.0999 -666.7857 -608.2776 -245.3588 -20.6537 12.1411 0.8319 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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394097 0.000000 2.375794 1.377397 0.000000 2.827002 2.471333 1.421921 0.000000 2.528538 2.877442 2.409288 1.353639 0.000000 1.494088 2.522886 2.827147 2.470383 1.494660 0.000000 3.903477 4.375506 3.797350 2.487507 1.498319 2.571297 0.000000 4.435046 5.144444 4.786581 3.622477 2.530648 3.059958 1.555322 0.000000 4.094690 4.708631 4.447268 3.538566 2.696290 3.040947 2.429314 1.428284 0.000000 3.352091 4.201783 4.367053 3.843821 2.949339 2.576647 3.224858 2.419382 1.421118 0.000000 2.525492 3.716038 4.123759 3.684477 2.557079 1.560544 3.031911 2.671813 2.431744 1.514775 0.000000 3.696000 4.917254 5.196013 4.496618 3.176033 2.456405 3.034481 2.437303 2.839692 2.395227 1.428948 0.000000 4.570873 5.600412 5.559643 4.560316 3.249988 3.148929 2.488531 1.531379 2.454615 2.713427 2.372417 1.350132 0.000000 2.163185 1.080527 2.140259 3.443618 3.956989 3.511169 5.455025 6.192922 5.666467 5.046569 4.588884 5.835731 6.609560 0.000000 3.907499 3.426892 2.165094 1.082457 2.119489 3.463874 2.705231 3.910789 3.925075 4.536423 4.565785 5.240652 5.058057 4.302123 0.000000 4.639852 4.837716 3.974260 2.556154 2.115662 3.469329 1.090587 2.160796 2.878147 3.935366 4.008652 4.081856 3.381358 5.887728 2.313179 0.000000 4.297741 4.874313 4.387041 3.147933 2.139969 2.918756 1.096204 2.190727 3.343570 3.987776 3.448549 3.092897 2.540366 5.938711 3.368314 1.764477 0.000000 5.905921 6.497629 5.953279 4.669537 3.795921 4.548100 2.524209 1.513325 2.372463 3.629882 4.136722 3.717882 2.498362 7.546869 4.646428 2.547847 2.989360 0.000000 4.220168 5.162848 5.432304 4.937029 3.997193 3.498696 4.089240 2.980057 2.067134 1.094924 2.122853 2.622721 2.938682 5.932910 5.604219 4.805499 4.760469 3.954094 0.000000 3.112412 3.708175 3.926386 3.692574 3.149370 2.803960 3.777777 3.253316 2.039017 1.092041 2.156030 3.348229 3.758865 4.425842 4.407905 4.345822 4.648498 4.408136 1.781946 0.000000 5.664956 6.723743 6.662508 5.600396 4.298883 4.234279 3.321683 2.418939 3.484791 3.823833 3.471552 2.202664 1.194008 7.733728 6.007733 4.087070 3.086275 2.791379 3.849377 4.896288 0.000000 6.416205 7.018140 6.424466 5.067371 4.178554 4.984464 2.721140 2.152436 3.326111 4.500433 4.730173 4.084187 2.778038 8.092027 4.965710 2.673056 2.803020 1.090395 4.848635 5.326360 2.720185 0.000000 6.137095 6.511322 5.791909 4.501822 3.920564 4.907152 2.781358 2.128561 2.548207 3.956027 4.673531 4.532019 3.437232 7.531975 4.276261 2.408016 3.455455 1.090890 4.388471 4.511646 3.865793 1.778427 0.000000 6.488216 7.186074 6.764840 5.562881 4.629124 5.158817 3.475346 2.148525 2.673591 3.765491 4.432464 3.911291 2.707881 8.206395 5.615727 3.612656 3.909594 1.090393 3.781239 4.604184 2.790097 1.776225 1.779553 0.000000 2.564639 3.874391 4.599838 4.451293 3.453113 2.162230 4.090475 3.724948 3.361326 2.145398 1.086966 2.009098 3.215083 4.558193 5.418597 5.073349 4.427381 5.152824 2.411110 2.522632 4.179675 5.750553 5.710032 5.337623 0.000000 2.058161 3.115801 3.468526 3.094056 2.092703 1.104976 2.861353 3.500303 3.845190 3.442417 2.131483 2.470991 3.233130 4.021496 4.016573 3.827708 2.777773 4.937916 4.231372 3.831772 4.120042 5.161971 5.437369 5.571895 2.558852 0.000000 1.293716 2.380046 3.592471 4.116549 3.671996 2.336568 4.904503 5.204384 4.827665 3.783769 2.794683 3.881196 5.016474 2.694674 5.198170 5.754290 5.192161 6.711404 4.395736 3.580795 6.030961 7.232880 7.067255 7.154561 2.302621 2.591822 0.000000 2.378391 2.817504 4.192015 5.071635 4.905766 3.705638 6.241979 6.594169 6.097698 5.004256 4.186250 5.298117 6.454518 2.535361 6.120130 7.015809 6.550104 8.089470 5.549734 4.591200 7.465719 8.641880 8.375085 8.526922 3.575164 3.932914 1.446663 0.000000 2.699069 2.802330 4.122926 5.126873 5.131516 4.091245 6.511986 6.793625 6.088381 4.993663 4.490848 5.759536 6.837264 2.324900 6.122511 7.190919 6.979585 8.239746 5.528985 4.364862 7.918967 8.895412 8.411859 8.649303 3.931420 4.563942 2.081908 1.089621 0.000000 3.217843 3.866605 5.230542 6.012646 5.686103 4.347560 6.917757 7.123382 6.649906 5.436857 4.549582 5.518168 6.777605 3.617319 7.080419 7.774218 7.157518 8.623698 5.803925 5.120831 7.704202 9.168649 9.006377 8.965916 3.732242 4.450521 2.020659 1.085031 1.789041 0.000000 2.690163 2.805020 4.124013 5.121052 5.114437 4.053204 6.499802 7.079104 6.714097 5.758519 4.844278 5.878851 6.983261 2.345460 6.124171 7.217116 6.713174 8.570318 6.411181 5.369634 7.971523 9.034386 8.827105 9.111949 4.367969 4.113378 2.080201 1.089809 1.799395 1.789107 0.000000 3.354499 2.116632 1.085099 2.155789 3.371230 3.912053 4.642388 5.680628 5.294747 5.302565 5.183165 6.266602 6.568062 2.438041 2.456568 4.619614 5.241170 6.724025 6.358693 4.756330 7.660451 7.186167 6.424988 7.565396 5.639019 4.516961 4.484292 4.842278 4.639327 5.919083 4.649127 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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9420308 0.3748362 0.3097470 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= 2.16D-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 4.19623180e+00 1.91419257e+00 1.65616450e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 1 1 6 1 1 8 1 1 1 1 1 8 6 1 1 1 1 0.019519886 0.003897789 0.002415612 -0.001285627 -0.002388051 -0.002518856 0.007618729 0.002059151 0.003935352 -0.009326820 -0.005447149 -0.006971359 0.002285822 0.016391382 -0.016974126 -0.033370220 0.006000628 -0.003991966 0.004792039 0.003246723 0.007237388 -0.002212081 0.005991417 0.007175764 0.005647285 -0.001336541 -0.001136410 0.005004601 -0.029761017 0.017343431 0.008315845 0.012388283 0.016141995 0.017505488 -0.003057742 0.001938301 -0.001796679 0.003038968 -0.011989321 -0.000721737 -0.000766240 -0.000368440 0.000470163 -0.000690998 0.000741756 0.000124370 -0.000168361 0.000982404 -0.000071448 -0.003844448 -0.004258015 0.001946199 -0.002371240 0.001845921 0.013617660 0.028165854 -0.025134580 -0.012852570 -0.020600772 -0.007649008 -0.003806366 -0.002000231 0.003184120 -0.001463250 -0.000345285 -0.003385925 0.000066465 0.001135855 0.000435750 -0.000758973 -0.000102218 0.001215323 -0.015150484 -0.015140376 0.026200580 0.006319684 0.006250561 -0.008590082 -0.010662837 0.004862256 0.005254664 0.004830934 -0.002323485 0.001525295 -0.000732441 -0.000202311 -0.002222251 -0.001507808 0.000946189 0.000296600 -0.001044882 0.000762229 -0.000249735 -0.001300948 -0.004590820 -0.002430183 0.033370220 0.009496117 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -804.998582741698 -804.998584933183 -0.000002191485 -804.998585063258 -0.000000130075 -804.998585068696 -0.000000005438 -804.998585071992 -0.000000003297 -804.998585072114 -0.000000000122 -804.998585072153 -0.000000000039 -804.998585072 7 8.020764047418e+02 -4.470285729970e+03 1.557999769239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264951603 LenY= 40264780593 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) PT35624S 2024-02-28T20:06:00.000 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 H H C H H O H H H H H O C H H H H 0.332113 -0.169320 -0.006636 -0.099081 -0.004563 -0.300204 -0.241469 -0.118271 -0.389706 -0.030672 -0.038461 -0.293374 0.504979 0.210377 0.184219 0.221599 0.229994 -0.315340 0.197376 0.202411 -0.333887 0.167751 0.169590 0.167868 0.232753 0.290835 -0.312320 -0.230431 0.186524 0.192641 0.189310 0.203396 1.00000 -19.73524 -19.69533 -19.65442 -19.63453 -10.70313 -10.69700 -10.65023 -10.63960 -10.62754 -10.62403 -10.61897 -10.61553 -10.61438 -10.59126 -10.58277 -10.57497 -10.53902 -1.28322 -1.27028 -1.19451 -1.17665 -1.02498 -0.95027 -0.94337 -0.91063 -0.86497 -0.83717 -0.82297 -0.78062 -0.77284 -0.73553 -0.70608 -0.66335 -0.65986 -0.63541 -0.62943 -0.61662 -0.60210 -0.59683 -0.58453 -0.56160 -0.55073 -0.53985 -0.53891 -0.52433 -0.52320 -0.51186 -0.50587 -0.49378 -0.48650 -0.46990 -0.46517 -0.45963 -0.45285 -0.44768 -0.43455 -0.43137 -0.41559 -0.39648 -0.36984 -0.35116 -0.33998 -0.11318 -0.00669 0.02461 0.05639 0.07173 0.07490 0.08413 0.09633 0.10071 0.10917 0.11465 0.11931 0.12325 0.13104 0.13676 0.14241 0.15008 0.15406 0.15988 0.16880 0.17021 0.17650 0.20253 0.20795 0.21935 0.23490 0.23991 0.24837 0.25965 0.26472 0.28471 0.30060 0.30647 0.32237 0.33070 0.34155 0.34786 0.35674 0.36535 0.37998 0.38657 0.40006 0.40688 0.41580 0.42264 0.43175 0.44216 0.44451 0.45034 0.46254 0.47291 0.47962 0.48600 0.49624 0.50747 0.51160 0.52086 0.52458 0.53283 0.54169 0.54482 0.56222 0.56699 0.57568 0.58594 0.58985 0.59643 0.60129 0.60528 0.61198 0.61426 0.62101 0.62552 0.62903 0.63396 0.63965 0.64134 0.64638 0.65246 0.66232 0.66396 0.67122 0.68078 0.68966 0.70740 0.71282 0.72513 0.73919 0.75444 0.77005 0.77599 0.79933 0.81421 0.81477 0.83607 0.87103 0.87475 0.88526 0.90818 0.92411 0.93202 0.94219 0.95962 0.97446 0.99677 1.01646 1.02572 1.04088 1.05781 1.06834 1.08949 1.10708 1.11730 1.13998 1.14328 1.15635 1.17905 1.18783 1.20272 1.23081 1.24525 1.27131 1.28441 1.31155 1.31579 1.34200 1.35227 1.36718 1.38506 1.39279 1.39706 1.40783 1.42028 1.44196 1.46348 1.46568 1.47696 1.48472 1.48739 1.49183 1.50713 1.51224 1.52199 1.53446 1.54215 1.55034 1.55701 1.56360 1.56750 1.57392 1.58703 1.60060 1.61413 1.62229 1.63931 1.64096 1.65023 1.65872 1.66868 1.67983 1.68605 1.69206 1.69570 1.70470 1.71148 1.72122 1.73818 1.75705 1.76129 1.76634 1.77728 1.79000 1.80486 1.82362 1.82535 1.83154 1.84790 1.85630 1.87183 1.88501 1.90251 1.91947 1.92248 1.93181 1.95616 1.97522 1.97569 1.98182 1.99817 2.01814 2.03010 2.05254 2.06477 2.07501 2.08581 2.09838 2.12016 2.13428 2.15291 2.15615 2.17578 2.18291 2.20999 2.21775 2.24912 2.26299 2.30173 2.32343 2.33567 2.34899 2.36508 2.37530 2.38837 2.41629 2.43525 2.44345 2.45174 2.48452 2.48765 2.50350 2.50851 2.51471 2.52614 2.53337 2.55626 2.57028 2.58137 2.58471 2.59840 2.60511 2.61812 2.62688 2.63263 2.66040 2.66281 2.68250 2.69114 2.69980 2.72410 2.74634 2.76822 2.77690 2.78714 2.82000 2.83002 2.85488 2.86051 2.86822 2.89209 2.90871 2.93249 2.94504 2.95718 2.97846 2.99235 2.99558 3.00991 3.02591 3.05478 3.06235 3.07546 3.09636 3.11643 3.16092 3.17450 3.22111 3.23699 3.25286 3.27804 3.28262 3.28793 3.32914 3.36066 3.38767 3.40629 3.41558 3.42440 3.46910 3.49565 3.52088 3.59847 3.62315 3.68803 3.69803 3.79104 3.79686 3.82999 3.83866 3.84837 3.87002 3.88479 3.99373 4.00377 4.04612 4.06436 4.08607 4.11587 4.13788 4.18421 4.20866 4.24928 4.29677 4.35492 4.38238 4.73822 4.99333 5.03638 5.08446 5.13039 5.17914 5.30235 5.37888 5.40687 5.62080 5.78153 5.81043 5.91869 23.58053 23.76841 23.81573 23.83401 23.86767 23.91827 23.95059 23.96522 23.98781 24.01002 24.04625 24.16471 24.22796 49.97708 49.99502 50.07286 50.12013 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 H H C H H O H H H H H O C H H H H 0.319523 -0.131786 -0.031986 -0.051184 -0.031254 -0.222251 -0.251665 -0.109878 -0.393995 -0.011212 -0.093513 -0.315179 0.479872 0.210680 0.180239 0.209867 0.228220 -0.310978 0.191507 0.188085 -0.346020 0.162762 0.164948 0.163888 0.232516 0.310017 -0.308094 -0.223592 0.192621 0.196971 0.193912 0.206960 1.00000 5.08910426e+00 1.74799330e+00 2.68221844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.9352 4.4430 0.6818 13.6940 -59.9317 -81.2706 -95.5546 -9.8876 -1.0927 -7.9964 18.9873 -2.3517 -16.6356 -9.8876 -1.0927 -7.9964 196.5867 32.4506 -0.9883 47.6971 12.7097 22.1194 8.0627 -11.0772 11.2731 15.9804 -2543.3596 -963.9094 -401.2946 -203.4501 -34.2016 -3.8609 -10.3583 13.3375 -4.6933 -607.7868 -613.1828 -267.6243 -33.5351 -8.7101 -14.2168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -804.9985851 7.029E-9 5.415E-6 14.6344289,-4.6134739,-10.020955,-6.1648923,1.9189472,-7.6206139 C01 [X(C13H15O4)] 4.9974091 2.0018171 0.2122166 0.000001825 0.000004335 -0.000004726 -0.000002126 -0.000003031 0.000011107 -0.000004427 0.000003365 0.000018387 0.000002649 0.000005562 0.000008021 -0.000000384 0.000005250 0.000000878 0.000008938 0.000001207 0.000001182 0.000001347 -0.000002127 0.000005965 0.000001243 -0.000000675 -0.000004447 -0.000004357 -0.000009187 -0.000002937 -0.000004219 -0.000005049 0.000003202 0.000000225 -0.000000817 -0.000002612 -0.000002805 0.000001890 -0.000012566 -0.000002197 -0.000004290 -0.000013414 -0.000001361 0.000003699 0.000010404 -0.000001323 0.000002011 0.000010205 -0.000000083 0.000002391 0.000000355 0.000005220 0.000007931 -0.000000478 -0.000001057 -0.000002810 -0.000006310 -0.000003100 -0.000007691 -0.000008993 -0.000002187 -0.000009684 -0.000002782 0.000006492 0.000003274 -0.000010405 0.000001211 0.000000111 -0.000007303 -0.000002091 -0.000004666 -0.000002606 -0.000001830 -0.000005989 -0.000008781 -0.000000925 -0.000001012 -0.000005742 0.000003909 0.000004743 -0.000003714 0.000005644 0.000002069 -0.000001610 -0.000005326 0.000003411 0.000007308 -0.000001228 -0.000001813 0.000005829 0.000001221 0.000000651 0.000000445 0.000001168 0.000004492 0.000004558 -0.000000065 0.000002448 0.000011582 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP 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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/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 1 1 12 1 1 16 1 1 1 1 1 16 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 1 1 0 1 1 0 1 1 1 1 1 0 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "IM5_ortho.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 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3941 1.4941 1.2937 1.3774 1.0805 1.4219 1.0851 1.3536 1.0825 1.4947 1.4983 1.5605 1.105 1.5553 1.0906 1.0962 1.4283 1.5314 1.5133 1.4211 1.5148 1.0949 1.092 1.4289 1.087 1.3501 1.194 1.0904 1.0909 1.0904 1.4467 1.0896 1.085 1.0898 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 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 121.7022 124.5831 113.6948 118.0116 121.3704 120.6162 123.9646 118.0459 117.9875 120.4427 119.0352 120.5189 120.2163 121.3501 118.4335 115.5626 111.5192 103.7134 113.6233 106.2521 104.9029 111.9238 108.5869 110.1733 108.2188 110.2208 107.5841 108.9466 107.4522 110.6805 112.0185 107.4793 110.2803 116.2242 111.8056 109.8087 107.7347 107.7832 110.5508 109.1358 113.8187 110.4295 108.1794 108.8779 110.0077 105.1735 117.1981 115.3811 124.6744 119.8186 110.4647 108.5534 110.1535 109.2364 109.0735 109.3388 120.3299 109.5359 105.0078 109.3876 110.7076 111.3041 110.6994 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 27 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 31 2.3722 -178.122 -179.3554 0.1504 -3.8089 -135.5744 112.0435 177.7444 45.9788 -66.4032 -1.4207 176.9741 -0.025 179.4515 -179.5347 -0.0581 -0.6898 178.6597 179.8333 -0.8172 -0.9662 178.8747 179.694 -0.4651 3.05 133.8188 -111.3537 -176.7955 -46.0267 68.8008 -125.93 -6.5294 111.0586 53.9136 173.3142 -69.0978 89.7631 -147.4277 -32.8262 -42.9796 79.8296 -165.5689 -158.6055 -35.7963 78.8052 33.3884 -88.1742 151.3592 -86.2286 152.2088 31.7422 156.3729 34.8103 -85.6563 -90.7712 27.9705 149.2578 71.9772 -103.9189 -47.6443 136.4596 -167.3034 16.8005 54.4473 -65.3011 175.0115 173.3104 53.5621 -66.1254 -64.319 175.9327 56.2452 22.9416 -96.6457 144.6035 63.5852 -60.0698 -174.835 -175.6419 60.703 -54.0622 -56.4394 179.9055 65.1403 -83.8391 41.8098 159.675 9.8737 -174.016 61.6404 -179.4405 -60.6054 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|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. 0.00084 0.00175 0.00357 0.00503 0.00607 0.00886 0.01157 0.01351 0.01421 0.01910 0.02212 0.02597 0.02750 0.02931 0.03003 0.03266 0.03280 0.04092 0.04281 0.04320 0.04420 0.04476 0.04601 0.04886 0.04963 0.05229 0.06064 0.06680 0.07375 0.07697 0.08304 0.08425 0.08432 0.09553 0.09843 0.10427 0.10995 0.11143 0.11926 0.12301 0.12659 0.12714 0.13157 0.14343 0.15140 0.15350 0.17211 0.18217 0.18379 0.19021 0.19286 0.19489 0.19991 0.21651 0.22446 0.22795 0.24271 0.26175 0.26360 0.26797 0.27956 0.28886 0.29327 0.31144 0.32086 0.32166 0.32317 0.33541 0.33779 0.34715 0.34900 0.34922 0.34945 0.35058 0.35163 0.35424 0.35470 0.36106 0.36152 0.36475 0.36772 0.37052 0.37220 0.39039 0.39670 0.43251 0.48935 0.55543 0.63585 0.95048 Angle between quadratic step and forces= 66.43 degrees. 1 2 0.00013065 0.00000001 0.00000001 0.00000000 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 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63446 2.82342 2.44477 2.60290 2.04190 2.68704 2.05054 2.55801 2.04555 2.82450 2.83141 2.94900 2.08810 2.93913 2.06091 2.07152 2.69907 2.89389 2.85977 2.68552 2.86251 2.06911 2.06366 2.70032 2.05407 2.55138 2.25635 2.06055 2.06148 2.06054 2.73380 2.05909 2.05041 2.05944 2.12410 2.17439 1.98435 2.05969 2.11831 2.10515 2.16359 2.06029 2.05927 2.10212 2.07756 2.10345 2.09817 2.11796 2.06705 2.01695 1.94638 1.81014 1.98310 1.85445 1.83090 1.95344 1.89520 1.92289 1.88877 1.92372 1.87770 1.90148 1.87539 1.93174 1.95509 1.87587 1.92476 2.02850 1.95138 1.91652 1.88033 1.88117 1.92948 1.90478 1.98651 1.92736 1.88809 1.90028 1.92000 1.83562 2.04549 2.01378 2.17598 2.09123 1.92797 1.89461 1.92254 1.90653 1.90369 1.90832 2.10015 1.91176 1.83273 1.90917 1.93221 1.94262 1.93207 0.04140 -3.10881 -3.13034 0.00263 -0.06648 -2.36622 1.95553 3.10222 0.80248 -1.15896 -0.02480 3.08878 -0.00044 3.13202 -3.13347 -0.00101 -0.01204 3.11820 3.13868 -0.01426 -0.01686 3.12195 3.13625 -0.00812 0.05323 2.33558 -1.94349 -3.08566 -0.80332 1.20080 -2.19789 -0.11396 1.93834 0.94097 3.02490 -1.20598 1.56666 -2.57310 -0.57293 -0.75014 1.39329 -2.88972 -2.76819 -0.62476 1.37541 0.58274 -1.53893 2.64172 -1.50497 2.65654 0.55401 2.72922 0.60755 -1.49499 -1.58426 0.48818 2.60504 1.25624 -1.81373 -0.83155 2.38167 -2.91999 0.29322 0.95028 -1.13972 3.05453 3.02484 0.93483 -1.15411 -1.12258 3.07060 0.98166 0.40041 -1.68679 2.52381 1.10977 -1.04842 -3.05145 -3.06553 1.05947 -0.94356 -0.98505 3.13994 1.13691 -1.46327 0.72972 2.78685 0.17233 -3.03715 1.07583 -3.13183 -1.05776 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00000 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00009 -0.00005 -0.00002 -0.00004 -0.00009 -0.00006 -0.00008 0.00016 0.00020 0.00005 0.00012 0.00001 0.00007 -0.00004 -0.00003 -0.00011 -0.00010 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00006 0.00004 0.00005 0.00005 0.00003 0.00005 0.00010 0.00005 0.00006 0.00011 0.00007 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00009 -0.00007 -0.00006 -0.00013 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 0.00008 0.00006 0.00007 -0.00014 -0.00013 -0.00015 -0.00014 -0.00016 -0.00015 0.00000 0.00001 0.00000 0.00004 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00003 0.00004 -0.00015 -0.00013 -0.00015 0.00018 0.00017 -0.00019 -0.00018 -0.00019 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00000 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00009 -0.00005 -0.00002 -0.00004 -0.00009 -0.00006 -0.00008 0.00016 0.00020 0.00005 0.00012 0.00001 0.00007 -0.00004 -0.00003 -0.00011 -0.00010 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00006 0.00004 0.00005 0.00005 0.00003 0.00005 0.00010 0.00005 0.00006 0.00011 0.00007 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00009 -0.00007 -0.00006 -0.00013 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 0.00008 0.00006 0.00007 -0.00014 -0.00013 -0.00015 -0.00014 -0.00016 -0.00015 0.00000 0.00001 0.00000 0.00004 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00003 0.00004 -0.00015 -0.00013 -0.00015 0.00018 0.00017 -0.00019 -0.00018 -0.00019 2.63445 2.82341 2.44477 2.60291 2.04190 2.68703 2.05054 2.55801 2.04555 2.82451 2.83141 2.94901 2.08811 2.93913 2.06091 2.07152 2.69906 2.89388 2.85977 2.68553 2.86252 2.06910 2.06366 2.70034 2.05407 2.55138 2.25634 2.06055 2.06148 2.06054 2.73379 2.05909 2.05041 2.05944 2.12410 2.17437 1.98436 2.05970 2.11832 2.10513 2.16359 2.06028 2.05928 2.10211 2.07757 2.10344 2.09818 2.11796 2.06704 2.01694 1.94641 1.81016 1.98306 1.85445 1.83090 1.95348 1.89521 1.92286 1.88879 1.92371 1.87767 1.90150 1.87538 1.93173 1.95507 1.87588 1.92476 2.02849 1.95138 1.91652 1.88035 1.88117 1.92944 1.90479 1.98652 1.92736 1.88809 1.90029 1.91998 1.83563 2.04551 2.01375 2.17600 2.09124 1.92797 1.89462 1.92254 1.90653 1.90369 1.90832 2.10014 1.91178 1.83274 1.90917 1.93221 1.94262 1.93206 0.04140 -3.10877 -3.13030 0.00272 -0.06653 -2.36624 1.95549 3.10213 0.80242 -1.15904 -0.02464 3.08898 -0.00038 3.13214 -3.13347 -0.00094 -0.01208 3.11817 3.13857 -0.01436 -0.01688 3.12194 3.13622 -0.00814 0.05329 2.33564 -1.94345 -3.08561 -0.80327 1.20083 -2.19784 -0.11386 1.93839 0.94103 3.02502 -1.20592 1.56657 -2.57317 -0.57299 -0.75021 1.39324 -2.88978 -2.76824 -0.62480 1.37538 0.58265 -1.53900 2.64166 -1.50510 2.65643 0.55390 2.72912 0.60747 -1.49506 -1.58417 0.48824 2.60511 1.25610 -1.81386 -0.83170 2.38153 -2.92015 0.29308 0.95029 -1.13971 3.05453 3.02487 0.93488 -1.15407 -1.12255 3.07064 0.98169 0.40039 -1.68680 2.52377 1.10983 -1.04837 -3.05140 -3.06548 1.05951 -0.94352 -0.98501 3.13998 1.13695 -1.46342 0.72959 2.78671 0.17251 -3.03698 1.07564 -3.13201 -1.05796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000696 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.291718e-09 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 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3941 1.4941 1.2937 1.3774 1.0805 1.4219 1.0851 1.3536 1.0825 1.4947 1.4983 1.5605 1.105 1.5553 1.0906 1.0962 1.4283 1.5314 1.5133 1.4211 1.5148 1.0949 1.092 1.4289 1.087 1.3501 1.194 1.0904 1.0909 1.0904 1.4467 1.0896 1.085 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 121.7022 124.5831 113.6948 118.0116 121.3704 120.6162 123.9646 118.0459 117.9875 120.4427 119.0352 120.5189 120.2163 121.3501 118.4335 115.5626 111.5192 103.7134 113.6233 106.2521 104.9029 111.9238 108.5869 110.1733 108.2188 110.2208 107.5841 108.9466 107.4522 110.6805 112.0185 107.4793 110.2803 116.2242 111.8056 109.8087 107.7347 107.7832 110.5508 109.1358 113.8187 110.4295 108.1794 108.8779 110.0077 105.1735 117.1981 115.3811 124.6744 119.8186 110.4647 108.5534 110.1535 109.2364 109.0735 109.3388 120.3299 109.5359 105.0078 109.3876 110.7076 111.3041 110.6994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 2.3722 -178.122 -179.3554 0.1504 -3.8089 -135.5744 112.0435 177.7444 45.9788 -66.4032 -1.4207 176.9741 -0.025 179.4515 -179.5347 -0.0581 -0.6898 178.6597 179.8333 -0.8172 -0.9662 178.8747 179.694 -0.4651 3.05 133.8188 -111.3537 -176.7955 -46.0267 68.8008 -125.93 -6.5294 111.0586 53.9136 173.3142 -69.0978 89.7631 -147.4277 -32.8262 -42.9796 79.8296 -165.5689 -158.6055 -35.7963 78.8052 33.3884 -88.1742 151.3592 -86.2286 152.2088 31.7422 156.3729 34.8103 -85.6563 -90.7712 27.9705 149.2578 71.9772 -103.9189 -47.6443 136.4596 -167.3034 16.8005 54.4473 -65.3011 175.0115 173.3104 53.5621 -66.1254 -64.319 175.9327 56.2452 22.9416 -96.6457 144.6035 63.5852 -60.0698 -174.835 -175.6419 60.703 -54.0622 -56.4394 179.9055 65.1403 -83.8391 41.8098 159.675 9.8737 -174.016 61.6404 -179.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1305.2159848511 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 1.394097 0.000000 2.375794 1.377397 0.000000 2.827002 2.471333 1.421921 0.000000 2.528538 2.877442 2.409288 1.353639 0.000000 1.494088 2.522886 2.827147 2.470383 1.494660 0.000000 3.903477 4.375506 3.797350 2.487507 1.498319 2.571297 0.000000 4.435046 5.144444 4.786581 3.622477 2.530648 3.059958 1.555322 0.000000 4.094690 4.708631 4.447268 3.538566 2.696290 3.040947 2.429314 1.428284 0.000000 3.352091 4.201783 4.367053 3.843821 2.949339 2.576647 3.224858 2.419382 1.421118 0.000000 2.525492 3.716038 4.123759 3.684477 2.557079 1.560544 3.031911 2.671813 2.431744 1.514775 0.000000 3.696000 4.917254 5.196013 4.496618 3.176033 2.456405 3.034481 2.437303 2.839692 2.395227 1.428948 0.000000 4.570873 5.600412 5.559643 4.560316 3.249988 3.148929 2.488531 1.531379 2.454615 2.713427 2.372417 1.350132 0.000000 2.163185 1.080527 2.140259 3.443618 3.956989 3.511169 5.455025 6.192922 5.666467 5.046569 4.588884 5.835731 6.609560 0.000000 3.907499 3.426892 2.165094 1.082457 2.119489 3.463874 2.705231 3.910789 3.925075 4.536423 4.565785 5.240652 5.058057 4.302123 0.000000 4.639852 4.837716 3.974260 2.556154 2.115662 3.469329 1.090587 2.160796 2.878147 3.935366 4.008652 4.081856 3.381358 5.887728 2.313179 0.000000 4.297741 4.874313 4.387041 3.147933 2.139969 2.918756 1.096204 2.190727 3.343570 3.987776 3.448549 3.092897 2.540366 5.938711 3.368314 1.764477 0.000000 5.905921 6.497629 5.953279 4.669537 3.795921 4.548100 2.524209 1.513325 2.372463 3.629882 4.136722 3.717882 2.498362 7.546869 4.646428 2.547847 2.989360 0.000000 4.220168 5.162848 5.432304 4.937029 3.997193 3.498696 4.089240 2.980057 2.067134 1.094924 2.122853 2.622721 2.938682 5.932910 5.604219 4.805499 4.760469 3.954094 0.000000 3.112412 3.708175 3.926386 3.692574 3.149370 2.803960 3.777777 3.253316 2.039017 1.092041 2.156030 3.348229 3.758865 4.425842 4.407905 4.345822 4.648498 4.408136 1.781946 0.000000 5.664956 6.723743 6.662508 5.600396 4.298883 4.234279 3.321683 2.418939 3.484791 3.823833 3.471552 2.202664 1.194008 7.733728 6.007733 4.087070 3.086275 2.791379 3.849377 4.896288 0.000000 6.416205 7.018140 6.424466 5.067371 4.178554 4.984464 2.721140 2.152436 3.326111 4.500433 4.730173 4.084187 2.778038 8.092027 4.965710 2.673056 2.803020 1.090395 4.848635 5.326360 2.720185 0.000000 6.137095 6.511322 5.791909 4.501822 3.920564 4.907152 2.781358 2.128561 2.548207 3.956027 4.673531 4.532019 3.437232 7.531975 4.276261 2.408016 3.455455 1.090890 4.388471 4.511646 3.865793 1.778427 0.000000 6.488216 7.186074 6.764840 5.562881 4.629124 5.158817 3.475346 2.148525 2.673591 3.765491 4.432464 3.911291 2.707881 8.206395 5.615727 3.612656 3.909594 1.090393 3.781239 4.604184 2.790097 1.776225 1.779553 0.000000 2.564639 3.874391 4.599838 4.451293 3.453113 2.162230 4.090475 3.724948 3.361326 2.145398 1.086966 2.009098 3.215083 4.558193 5.418597 5.073349 4.427381 5.152824 2.411110 2.522632 4.179675 5.750553 5.710032 5.337623 0.000000 2.058161 3.115801 3.468526 3.094056 2.092703 1.104976 2.861353 3.500303 3.845190 3.442417 2.131483 2.470991 3.233130 4.021496 4.016573 3.827708 2.777773 4.937916 4.231372 3.831772 4.120042 5.161971 5.437369 5.571895 2.558852 0.000000 1.293716 2.380046 3.592471 4.116549 3.671996 2.336568 4.904503 5.204384 4.827665 3.783769 2.794683 3.881196 5.016474 2.694674 5.198170 5.754290 5.192161 6.711404 4.395736 3.580795 6.030961 7.232880 7.067255 7.154561 2.302621 2.591822 0.000000 2.378391 2.817504 4.192015 5.071635 4.905766 3.705638 6.241979 6.594169 6.097698 5.004256 4.186250 5.298117 6.454518 2.535361 6.120130 7.015809 6.550104 8.089470 5.549734 4.591200 7.465719 8.641880 8.375085 8.526922 3.575164 3.932914 1.446663 0.000000 2.699069 2.802330 4.122926 5.126873 5.131516 4.091245 6.511986 6.793625 6.088381 4.993663 4.490848 5.759536 6.837264 2.324900 6.122511 7.190919 6.979585 8.239746 5.528985 4.364862 7.918967 8.895412 8.411859 8.649303 3.931420 4.563942 2.081908 1.089621 0.000000 3.217843 3.866605 5.230542 6.012646 5.686103 4.347560 6.917757 7.123382 6.649906 5.436857 4.549582 5.518168 6.777605 3.617319 7.080419 7.774218 7.157518 8.623698 5.803925 5.120831 7.704202 9.168649 9.006377 8.965916 3.732242 4.450521 2.020659 1.085031 1.789041 0.000000 2.690163 2.805020 4.124013 5.121052 5.114437 4.053204 6.499802 7.079104 6.714097 5.758519 4.844278 5.878851 6.983261 2.345460 6.124171 7.217116 6.713174 8.570318 6.411181 5.369634 7.971523 9.034386 8.827105 9.111949 4.367969 4.113378 2.080201 1.089809 1.799395 1.789107 0.000000 3.354499 2.116632 1.085099 2.155789 3.371230 3.912053 4.642388 5.680628 5.294747 5.302565 5.183165 6.266602 6.568062 2.438041 2.456568 4.619614 5.241170 6.724025 6.358693 4.756330 7.660451 7.186167 6.424988 7.565396 5.639019 4.516961 4.484292 4.842278 4.639327 5.919083 4.649127 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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,7,10,5,1,11,6,13,8,21,27,9,12/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9420308 0.3748362 0.3097470 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= 2.16D-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 -804.998585072157 -804.998585072 1 8.020764019954e+02 -4.470285734897e+03 1.557999776913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264951603 LenY= 40264780593 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. 9663 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1.06D+02 6.02D+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= 9.55D+00 4.38D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 1.78D-01 6.43D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.39D-03 4.30D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 8.32D-06 2.39D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 4.02D-08 1.82D-05. 65 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.44D-10 8.10D-07. 10 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 4.68D-13 5.32D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.68D-15 4.54D-09. 2 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 7.62D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 656 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.297 -9.260 204.478 17.981 -1.533 130.061 205.230 -2.550 196.390 17.617 4.254 133.456 (Enter /home/kwy/g16/l716.exe) PT13408S 2024-02-28T20:10:20.000 -19.73524 -19.69533 -19.65442 -19.63453 -10.70313 -10.69700 -10.65023 -10.63960 -10.62754 -10.62403 -10.61897 -10.61553 -10.61438 -10.59126 -10.58277 -10.57497 -10.53902 -1.28322 -1.27028 -1.19451 -1.17665 -1.02498 -0.95027 -0.94337 -0.91063 -0.86497 -0.83717 -0.82297 -0.78062 -0.77284 -0.73553 -0.70608 -0.66335 -0.65986 -0.63541 -0.62943 -0.61662 -0.60210 -0.59683 -0.58453 -0.56160 -0.55073 -0.53985 -0.53891 -0.52433 -0.52320 -0.51186 -0.50587 -0.49378 -0.48650 -0.46990 -0.46517 -0.45963 -0.45285 -0.44768 -0.43455 -0.43137 -0.41559 -0.39648 -0.36984 -0.35116 -0.33998 -0.11318 -0.00669 0.02461 0.05639 0.07173 0.07490 0.08413 0.09633 0.10071 0.10917 0.11465 0.11931 0.12325 0.13104 0.13676 0.14241 0.15008 0.15406 0.15988 0.16880 0.17021 0.17650 0.20253 0.20795 0.21935 0.23490 0.23991 0.24837 0.25965 0.26472 0.28471 0.30060 0.30647 0.32237 0.33070 0.34155 0.34786 0.35674 0.36535 0.37998 0.38657 0.40006 0.40688 0.41580 0.42264 0.43175 0.44216 0.44451 0.45034 0.46254 0.47291 0.47962 0.48600 0.49624 0.50747 0.51160 0.52086 0.52458 0.53283 0.54169 0.54482 0.56222 0.56699 0.57568 0.58594 0.58985 0.59643 0.60129 0.60528 0.61198 0.61426 0.62101 0.62552 0.62903 0.63396 0.63965 0.64134 0.64638 0.65246 0.66232 0.66396 0.67122 0.68078 0.68966 0.70740 0.71282 0.72513 0.73919 0.75444 0.77005 0.77599 0.79933 0.81421 0.81477 0.83607 0.87103 0.87475 0.88526 0.90818 0.92411 0.93202 0.94219 0.95962 0.97446 0.99677 1.01646 1.02572 1.04088 1.05781 1.06834 1.08949 1.10708 1.11730 1.13998 1.14328 1.15635 1.17905 1.18783 1.20272 1.23081 1.24525 1.27131 1.28441 1.31155 1.31579 1.34200 1.35227 1.36718 1.38506 1.39279 1.39706 1.40783 1.42028 1.44196 1.46348 1.46568 1.47696 1.48472 1.48739 1.49183 1.50713 1.51224 1.52199 1.53446 1.54215 1.55034 1.55701 1.56360 1.56750 1.57392 1.58703 1.60060 1.61413 1.62229 1.63931 1.64096 1.65023 1.65872 1.66868 1.67983 1.68605 1.69206 1.69570 1.70470 1.71148 1.72122 1.73818 1.75705 1.76129 1.76634 1.77728 1.79000 1.80486 1.82362 1.82535 1.83154 1.84790 1.85630 1.87183 1.88501 1.90251 1.91947 1.92248 1.93181 1.95616 1.97522 1.97569 1.98182 1.99817 2.01814 2.03010 2.05254 2.06477 2.07501 2.08581 2.09838 2.12016 2.13428 2.15291 2.15615 2.17578 2.18291 2.20999 2.21775 2.24912 2.26299 2.30173 2.32343 2.33567 2.34899 2.36508 2.37530 2.38837 2.41629 2.43525 2.44345 2.45174 2.48452 2.48765 2.50350 2.50851 2.51471 2.52614 2.53337 2.55626 2.57028 2.58137 2.58471 2.59840 2.60511 2.61812 2.62688 2.63263 2.66040 2.66281 2.68250 2.69114 2.69980 2.72410 2.74634 2.76822 2.77690 2.78714 2.82000 2.83002 2.85488 2.86051 2.86822 2.89209 2.90871 2.93249 2.94504 2.95718 2.97846 2.99235 2.99558 3.00991 3.02591 3.05478 3.06235 3.07546 3.09636 3.11643 3.16092 3.17450 3.22111 3.23699 3.25286 3.27804 3.28262 3.28793 3.32914 3.36066 3.38767 3.40629 3.41558 3.42440 3.46910 3.49565 3.52088 3.59847 3.62315 3.68803 3.69803 3.79104 3.79686 3.82999 3.83866 3.84837 3.87002 3.88479 3.99373 4.00377 4.04612 4.06436 4.08607 4.11587 4.13788 4.18421 4.20866 4.24928 4.29677 4.35492 4.38238 4.73822 4.99333 5.03638 5.08446 5.13039 5.17914 5.30235 5.37888 5.40687 5.62080 5.78153 5.81043 5.91869 23.58053 23.76841 23.81573 23.83401 23.86767 23.91827 23.95059 23.96522 23.98781 24.01003 24.04625 24.16471 24.22796 49.97708 49.99502 50.07286 50.12013 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 H H C H H O H H H H H O C H H H H 0.319523 -0.131786 -0.031985 -0.051184 -0.031256 -0.222250 -0.251664 -0.109879 -0.393995 -0.011212 -0.093513 -0.315179 0.479872 0.210680 0.180239 0.209867 0.228220 -0.310978 0.191507 0.188084 -0.346021 0.162762 0.164948 0.163888 0.232516 0.310017 -0.308094 -0.223593 0.192621 0.196971 0.193912 0.206960 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 18 21 27 28 C C C C C C C C O C C O C C O O C 0.319523 0.078893 0.174974 0.129055 -0.031256 0.087767 0.186423 -0.109879 -0.393995 0.368379 0.139003 -0.315179 0.479872 0.180620 -0.346021 -0.308094 0.359912 1.00000 5.08910729e+00 1.74799302e+00 2.68222873e-01 2.45297315e+02 -9.26038838e+00 2.04477985e+02 1.79814369e+01 -1.53254738e+00 1.30060975e+02 -33.7574 -9.4515 -0.0009 -0.0006 0.0005 14.5691 36.0946 57.9139 119.4108 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 30.9283 56.4079 119.3420 138.2367 168.5949 192.2739 220.5050 238.9565 247.5588 259.3035 277.7509 323.3187 326.3466 339.8907 365.3210 421.8850 437.9566 451.6662 466.4515 526.7523 545.5239 565.1260 597.0037 644.7663 683.9954 730.6691 786.5396 792.4724 836.2467 838.4892 855.7451 870.0787 920.5565 932.5094 954.4863 970.1622 975.9594 1017.8609 1048.9212 1062.7527 1077.3845 1097.4161 1109.6599 1130.8834 1146.9111 1165.8740 1182.8617 1185.5006 1195.1426 1197.7348 1206.8895 1216.2942 1231.6119 1283.3588 1293.7597 1318.2494 1335.7541 1367.9946 1385.4712 1414.3459 1418.3584 1428.3431 1432.6945 1449.9552 1453.7621 1473.6535 1477.9913 1485.8435 1489.3807 1499.7504 1508.3332 1532.6168 1603.4511 1690.5114 1889.2098 2996.2666 3062.5369 3068.5221 3083.9343 3093.8018 3131.9509 3142.0497 3169.6621 3171.0074 3173.4120 3186.0224 3217.1221 3227.1917 3235.2999 3263.0331 4.6692 5.0010 3.7051 4.7798 3.4912 3.1575 2.5986 1.7034 2.7897 2.4905 1.1436 3.3734 4.2657 2.4830 3.5254 5.3026 3.1986 4.7123 6.3279 5.8792 4.4191 4.3001 4.2039 4.8055 4.4914 4.8998 4.8373 3.7558 3.1048 1.6349 3.7236 2.5970 2.4370 1.6455 2.1952 2.8255 2.0338 2.5790 2.8082 1.4176 2.0897 1.8629 2.2229 1.8905 2.8991 1.9127 1.9504 1.5254 2.0388 1.3969 4.5747 1.3573 1.6386 1.5208 1.1671 2.3692 1.9681 1.8171 1.9084 1.3570 1.9393 1.4234 1.6367 1.6377 1.3986 1.7119 1.0672 1.0691 1.1868 1.0497 1.0927 2.0356 4.4530 6.6419 12.8968 1.0775 1.0673 1.0622 1.0347 1.0310 1.1062 1.0981 1.1048 1.0883 1.1040 1.1104 1.0919 1.1065 1.0949 1.0948 0.0026 0.0094 0.0311 0.0538 0.0585 0.0688 0.0744 0.0573 0.1007 0.0987 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