Gaussian 16 GINC-KWY-DESKTOP KWY Title ES64L-G16RevA.03 29-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** scrf=(smd,solvent=ch2cl2) m062x 220.13670000000002 1 1 AuxInfo=1/0/N:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;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/Scratch/Working/PTSB/P_ortho.log chk=P_ortho.chk #p opt freq 6-311g** 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 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 10 26 8 16 17 9 13 18 11 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3917 1.4912 1.3202 1.3824 1.078 1.4231 1.0816 1.361 1.0796 1.5003 1.5058 1.5811 1.0959 1.5352 1.0895 1.0965 1.4631 1.5224 1.5156 1.4438 1.5068 1.0899 1.0885 1.4654 1.083 1.376 1.216 1.0896 1.0884 1.0883 1.4716 1.087 1.0815 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 8 8 16 7 7 7 9 9 13 8 6 6 6 11 11 19 9 9 9 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 10 26 10 26 26 8 16 17 16 17 17 9 13 18 13 18 18 11 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 31 122.2996 124.4627 113.1102 117.8637 121.4319 120.6953 123.3069 118.4934 118.1607 120.8716 118.732 120.3095 119.5924 119.5318 120.7927 114.6677 104.248 107.9057 111.8207 110.5259 107.2277 116.3667 108.5126 108.2278 107.9941 108.3888 106.9778 110.224 111.7902 112.0117 102.4486 109.2227 110.7146 107.8255 113.8541 109.2422 107.316 108.566 108.6165 109.1631 112.6665 104.6413 108.8584 109.8551 112.1886 108.2793 108.9686 108.8791 128.0666 123.0539 109.5801 109.2615 110.3054 109.2441 109.1399 109.2916 121.7086 109.4504 104.6514 109.4358 110.9108 111.3636 110.8037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 19 19 19 20 20 20 9 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 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 14 3 14 5 10 26 5 10 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 10 26 1 10 26 8 16 17 8 16 17 11 19 20 11 19 20 11 19 20 9 13 18 9 13 18 9 13 18 11 11 11 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 10 12 25 9 12 25 9 12 25 9 12 25 13 13 13 8 21 29 30 31 -5.191 175.8968 179.1993 0.2871 12.7423 -109.8483 136.3753 -171.1926 66.2169 -47.5596 1.0649 -174.9009 -2.6387 179.6759 176.2819 -1.4034 1.8598 -174.7597 179.5524 2.9329 6.6 -170.1122 -176.8337 6.4541 -13.203 105.1969 -135.4256 163.4669 -78.1333 41.2442 -141.8462 -19.8694 95.8825 41.482 163.4587 -80.7894 -172.8748 65.5859 -52.6444 62.6879 -58.8515 -177.0817 -58.6166 179.844 61.6137 36.2324 -77.0137 158.0619 -86.0168 160.7371 35.8127 158.4193 45.1732 -79.7512 -95.167 23.9405 141.3657 106.6326 -73.6083 -11.3696 168.3894 -127.7259 52.0332 58.3077 -61.3528 178.4846 -179.2909 61.0486 -59.114 -67.2093 173.1303 52.9677 91.7144 -27.5953 -143.177 -62.5873 53.647 174.1395 59.3266 175.5609 -63.9466 177.9168 -65.8488 54.6436 20.1356 -101.0501 136.1201 -5.2454 174.981 60.4722 179.3905 -61.8235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1285.6681520187 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= 2.67D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00358 0.00538 0.00771 0.00829 0.01366 0.01444 0.01796 0.02000 0.02057 0.02164 0.02226 0.02288 0.02861 0.03189 0.03539 0.03677 0.04137 0.04638 0.05026 0.05272 0.05510 0.05843 0.05900 0.05931 0.06030 0.06209 0.07696 0.08380 0.08750 0.08830 0.09584 0.09896 0.10164 0.10656 0.10768 0.11221 0.15137 0.15427 0.15768 0.15964 0.15997 0.16004 0.16032 0.16099 0.16126 0.16244 0.17327 0.18064 0.20470 0.20987 0.22158 0.23400 0.23452 0.25074 0.25340 0.26289 0.28371 0.28975 0.30409 0.30594 0.31025 0.32118 0.32173 0.32845 0.34066 0.34113 0.34605 0.34828 0.34878 0.34960 0.35003 0.35030 0.35057 0.35164 0.35220 0.35666 0.35804 0.35829 0.35939 0.36069 0.36686 0.38787 0.40530 0.46185 0.46759 0.47072 0.51680 0.65391 1.02980 -4.86519597e-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 2.63958 2.81509 2.44069 2.60083 2.04181 2.69206 2.05056 2.55936 2.04592 2.82563 2.83881 2.97959 2.07079 2.90747 2.06198 2.07394 2.69199 2.88752 2.86462 2.65417 2.86632 2.06363 2.06196 2.70444 2.05723 2.54492 2.25234 2.06242 2.06180 2.06115 2.73367 2.05922 2.05045 2.05932 2.11891 2.18203 1.97964 2.05059 2.12295 2.10908 2.16322 2.06148 2.05768 2.10309 2.07348 2.10575 2.08328 2.10459 2.09513 2.00899 1.80994 1.88988 1.92455 1.94179 1.88055 2.01539 1.89435 1.88782 1.89501 1.89405 1.87236 1.93972 1.94536 1.94343 1.78773 1.91838 1.92355 1.87426 1.98205 1.91095 1.88162 1.89242 1.88980 1.90590 1.97677 1.85200 1.90131 1.91678 1.92554 1.88823 1.89394 1.88440 2.23658 2.16218 1.91211 1.90882 1.92399 1.90565 1.90524 1.90790 2.09730 1.90984 1.83284 1.91021 1.93261 1.94351 1.93149 -0.14999 3.02735 3.07425 -0.03159 0.29708 -1.80659 2.48227 -2.91826 1.26126 -0.73307 0.02131 -3.04341 -0.03495 -3.13230 3.07119 -0.02615 0.05471 -3.04240 -3.13104 0.05503 0.11028 -3.01085 -3.07662 0.08544 -0.27218 1.76750 -2.43013 2.84907 -1.39444 0.69111 -2.39177 -0.26009 1.76599 0.77042 2.90210 -1.35500 -3.02458 1.14077 -0.93080 1.09873 -1.01911 -3.09067 -1.02358 -3.14142 1.07020 0.61761 -1.36464 2.76270 -1.51372 2.78722 0.63136 2.73968 0.75743 -1.39842 -1.66387 0.41544 2.45988 1.88928 -1.26000 -0.18607 2.94784 -2.22680 0.90711 1.00172 -1.08638 3.09866 -3.12420 1.07089 -1.02726 -1.16650 3.02860 0.93045 1.60464 -0.49946 -2.52874 -1.10248 0.96447 3.04432 1.02569 3.09264 -1.11070 3.09158 -1.12466 0.95519 0.37535 -1.76717 2.41343 -0.11047 3.03840 1.05784 3.13294 -1.07628 0.00000 -0.00001 0.00002 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 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0.00010 0.00009 0.00012 0.00003 0.00002 0.00005 0.00010 0.00012 0.00007 0.00015 0.00017 0.00012 0.00013 0.00015 0.00010 0.00005 0.00005 0.00008 0.00006 0.00006 0.00009 0.00005 0.00005 0.00007 0.00002 0.00001 0.00001 0.00006 -0.00002 0.00005 -0.00003 0.00003 -0.00005 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00006 -0.00008 -0.00010 -0.00007 -0.00010 -0.00011 -0.00009 -0.00006 -0.00007 -0.00005 0.00008 0.00009 0.00008 -0.00008 -0.00001 -0.00043 -0.00041 -0.00042 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00006 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00010 -0.00005 -0.00003 0.00001 0.00008 0.00009 0.00011 0.00003 0.00003 0.00006 0.00009 0.00015 0.00006 0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00002 -0.00007 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00004 -0.00005 -0.00009 -0.00009 -0.00009 0.00005 0.00004 0.00004 0.00005 0.00003 0.00004 0.00004 0.00003 0.00003 0.00009 0.00007 0.00006 0.00009 0.00008 0.00006 0.00010 0.00008 0.00007 -0.00001 0.00003 0.00001 -0.00003 0.00012 -0.00004 0.00011 -0.00001 0.00014 0.00010 0.00010 0.00009 0.00008 0.00008 0.00007 0.00006 0.00006 0.00006 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 -0.00005 -0.00004 -0.00001 -0.00004 -0.00004 -0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00011 0.00012 0.00013 0.00011 -0.00001 -0.00004 0.00004 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00005 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00010 0.00010 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00000 -0.00003 -0.00000 -0.00002 -0.00001 -0.00016 -0.00000 -0.00015 0.00001 0.00022 0.00034 0.00039 0.00020 0.00033 0.00037 0.00010 0.00012 0.00005 0.00009 -0.00011 -0.00007 0.00001 -0.00003 -0.00003 -0.00007 0.00005 -0.00007 0.00008 -0.00003 -0.00015 -0.00023 -0.00030 -0.00004 -0.00011 -0.00018 0.00006 0.00005 0.00007 -0.00006 -0.00007 -0.00005 0.00015 0.00015 0.00011 0.00020 0.00020 0.00015 0.00017 0.00018 0.00013 0.00014 0.00012 0.00013 0.00016 0.00014 0.00015 0.00014 0.00013 0.00014 0.00001 0.00003 0.00002 0.00003 0.00010 0.00001 0.00008 0.00002 0.00009 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00005 -0.00007 -0.00005 -0.00013 -0.00011 -0.00012 -0.00014 -0.00012 -0.00013 -0.00009 -0.00007 -0.00009 0.00007 0.00006 0.00006 -0.00005 -0.00012 -0.00031 -0.00029 -0.00031 2.63957 2.81505 2.44073 2.60086 2.04180 2.69204 2.05056 2.55937 2.04592 2.82559 2.83879 2.97964 2.07077 2.90746 2.06198 2.07394 2.69197 2.88752 2.86461 2.65418 2.86634 2.06362 2.06196 2.70444 2.05722 2.54495 2.25233 2.06241 2.06180 2.06114 2.73366 2.05922 2.05045 2.05933 2.11890 2.18208 1.97961 2.05057 2.12297 2.10908 2.16322 2.06148 2.05768 2.10308 2.07349 2.10575 2.08326 2.10462 2.09513 2.00900 1.80993 1.88992 1.92445 1.94189 1.88050 2.01539 1.89434 1.88784 1.89501 1.89404 1.87237 1.93973 1.94537 1.94342 1.78773 1.91837 1.92354 1.87424 1.98200 1.91095 1.88162 1.89244 1.88979 1.90594 1.97677 1.85201 1.90130 1.91679 1.92554 1.88821 1.89390 1.88441 2.23659 2.16216 1.91210 1.90883 1.92401 1.90565 1.90524 1.90788 2.09732 1.90991 1.83284 1.91018 1.93260 1.94348 1.93148 -0.15016 3.02735 3.07410 -0.03158 0.29730 -1.80625 2.48266 -2.91806 1.26158 -0.73270 0.02141 -3.04330 -0.03490 -3.13220 3.07109 -0.02622 0.05472 -3.04243 -3.13107 0.05496 0.11032 -3.01092 -3.07654 0.08540 -0.27233 1.76727 -2.43043 2.84903 -1.39455 0.69093 -2.39171 -0.26004 1.76606 0.77036 2.90204 -1.35504 -3.02442 1.14092 -0.93069 1.09893 -1.01890 -3.09052 -1.02341 -3.14124 1.07033 0.61775 -1.36451 2.76283 -1.51356 2.78736 0.63151 2.73983 0.75756 -1.39828 -1.66386 0.41548 2.45990 1.88930 -1.25989 -0.18606 2.94792 -2.22679 0.90720 1.00175 -1.08634 3.09870 -3.12417 1.07093 -1.02722 -1.16647 3.02863 0.93048 1.60459 -0.49953 -2.52879 -1.10261 0.96436 3.04419 1.02555 3.09253 -1.11083 3.09148 -1.12473 0.95510 0.37543 -1.76711 2.41350 -0.11052 3.03828 1.05753 3.13265 -1.07659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000793 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.817649e-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 10 26 8 16 17 9 13 18 11 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3968 1.4897 1.2916 1.3763 1.0805 1.4246 1.0851 1.3544 1.0827 1.4953 1.5022 1.5767 1.0958 1.5386 1.0912 1.0975 1.4245 1.528 1.5159 1.4045 1.5168 1.092 1.0911 1.4311 1.0886 1.3467 1.1919 1.0914 1.0911 1.0907 1.4466 1.0897 1.085 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 8 8 16 7 7 7 9 9 13 8 6 6 6 11 11 19 9 9 9 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 10 26 10 26 26 8 16 17 16 17 17 9 13 18 13 18 18 11 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 31 121.4049 125.0209 113.4251 117.4899 121.6362 120.8417 123.9433 118.1142 117.8961 120.4981 118.8015 120.6506 119.363 120.5843 120.0423 115.1068 103.7018 108.2821 110.2683 111.2566 107.7478 115.4735 108.5383 108.1643 108.5761 108.5213 107.2782 111.1375 111.4607 111.3506 102.4294 109.915 110.2113 107.3869 113.5629 109.4891 107.8088 108.4276 108.2776 109.2002 113.2607 106.1118 108.937 109.8234 110.3251 108.1875 108.5147 107.9681 128.1465 123.8839 109.5556 109.3676 110.2368 109.1858 109.1623 109.3144 120.1666 109.4258 105.0142 109.447 110.7303 111.3548 110.6664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 19 19 19 20 20 20 9 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 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 14 3 14 5 10 26 5 10 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 10 26 1 10 26 8 16 17 8 16 17 11 19 20 11 19 20 11 19 20 9 13 18 9 13 18 9 13 18 11 11 11 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 10 12 25 9 12 25 9 12 25 9 12 25 13 13 13 8 21 29 30 -8.594 173.4544 176.1415 -1.8102 17.0216 -103.5098 142.2236 -167.2039 72.2647 -42.0019 1.2212 -174.3746 -2.0025 -179.4674 175.9663 -1.4985 3.1349 -174.3168 -179.3951 3.1532 6.3184 -172.5092 -176.2773 4.8951 -15.5945 101.2703 -139.2362 163.2395 -79.8956 39.5978 -137.0385 -14.902 101.184 44.1419 166.2784 -77.6357 -173.2954 65.3613 -53.3307 62.9528 -58.3905 -177.0825 -58.6469 -179.9901 61.3178 35.3865 -78.188 158.2908 -86.7297 159.6958 36.1745 156.9723 43.3978 -80.1234 -95.3326 23.8032 140.9406 108.2476 -72.1926 -10.661 168.8987 -127.5864 51.9734 57.3941 -62.2448 177.5402 -179.0036 61.3576 -58.8575 -66.8354 173.5257 53.3107 91.9394 -28.6169 -144.8859 -63.1673 55.2603 174.4265 58.7678 177.1954 -63.6384 177.1343 -64.4381 54.7281 21.5062 -101.2512 138.2795 -6.3294 174.0877 60.6101 179.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.391738 0.000000 2.376175 1.382366 0.000000 2.815143 2.469165 1.423125 0.000000 2.518331 2.880861 2.421871 1.361041 0.000000 1.491177 2.525556 2.837106 2.473893 1.500313 0.000000 3.904169 4.373275 3.793444 2.477925 1.505769 2.613680 0.000000 4.579485 5.330526 4.964229 3.745273 2.584114 3.103670 1.535242 0.000000 4.419171 5.158278 4.892998 3.866756 2.838943 3.065341 2.459773 1.463065 0.000000 2.425739 3.441229 3.813748 3.476275 2.552347 1.581145 3.349639 3.178297 2.455960 0.000000 3.805491 4.818219 4.952988 4.243750 3.103254 2.587952 3.202190 2.349114 1.443785 1.506812 0.000000 4.225780 5.424058 5.654889 4.885897 3.561673 2.935707 3.350969 2.359406 2.302474 2.432632 1.465375 0.000000 4.590481 5.641258 5.612941 4.599461 3.260281 3.151307 2.531810 1.522442 2.327810 3.207266 2.313318 1.375974 0.000000 2.159602 1.078028 2.143484 3.441057 3.957537 3.509149 5.446178 6.397940 6.170011 4.290654 5.738149 6.347656 6.649688 0.000000 3.891740 3.421341 2.160542 1.079595 2.121570 3.464718 2.677836 4.019970 4.254831 4.370485 4.923581 5.572542 5.098894 4.297065 0.000000 4.638554 4.842029 3.977499 2.555731 2.120373 3.484825 1.089451 2.139450 2.900615 4.125836 3.946458 4.281401 3.431662 5.889801 2.304128 0.000000 4.220122 4.730552 4.228212 3.014659 2.121893 3.027140 1.096461 2.149710 3.364706 4.039118 3.922092 3.688051 2.644138 5.763320 3.188425 1.756914 0.000000 6.061295 6.713155 6.171471 4.832358 3.872366 4.600321 2.529438 1.515572 2.428503 4.613092 3.576236 3.497433 2.499416 7.788988 4.814111 2.576699 2.921483 0.000000 2.691111 3.317603 3.546172 3.340571 2.784970 2.196279 3.721904 3.676805 2.692042 1.089863 2.122273 3.366901 4.057213 4.098940 4.159525 4.264454 4.575674 4.996704 0.000000 2.551240 3.725475 4.425411 4.339337 3.460690 2.170134 4.304908 4.066611 3.376006 1.088534 2.121935 2.707820 3.753723 4.387929 5.309327 5.155215 4.858066 5.498011 1.775266 0.000000 5.296279 6.368092 6.368589 5.360768 4.055118 3.954547 3.202501 2.465661 3.511810 4.260657 3.478680 2.279742 1.216016 7.347496 5.811993 4.070748 2.886596 3.023697 5.180251 4.674794 0.000000 6.464306 7.100964 6.529232 5.163015 4.233463 5.028058 2.752634 2.142649 3.373364 5.313067 4.384895 4.035843 2.793167 8.175292 5.072674 2.779295 2.733845 1.089579 5.794143 6.161615 2.887339 0.000000 6.365510 6.824970 6.105206 4.733764 4.029196 4.981721 2.771615 2.137699 2.672480 4.963396 4.043016 4.297262 3.436822 7.889454 4.519409 2.396535 3.354224 1.088361 5.122372 5.944477 4.067373 1.775785 0.000000 6.676437 7.448094 7.020255 5.738461 4.697240 5.194664 3.473620 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6.498426 8.318829 4.358444 3.598213 7.068617 8.723628 8.705341 8.807629 6.038285 3.965837 1.471558 0.000000 2.750500 2.876175 4.204715 5.201304 5.191979 4.090115 6.608846 7.110155 6.625813 4.241460 5.707967 6.235834 6.974411 2.411656 6.209992 7.290498 6.966842 8.607510 4.190074 3.742407 7.682293 9.112771 8.884676 9.089073 6.091948 4.547545 2.100554 1.086995 0.000000 3.264234 3.920968 5.288652 6.051634 5.711811 4.369317 6.946864 7.294210 6.987609 4.583039 5.866590 5.992891 6.785396 3.675384 7.115992 7.809095 7.107284 8.805789 4.924775 3.827480 7.278192 9.207116 9.284773 9.196522 6.251041 4.394374 2.034720 1.081453 1.786121 0.000000 2.758890 2.880309 4.206912 5.185717 5.172076 4.147633 6.517177 7.228434 7.104921 4.862663 6.266289 6.465239 6.958408 2.400892 6.172542 7.254282 6.595680 8.718685 5.089004 4.464542 7.425484 9.019026 9.090964 9.302127 6.871533 4.307609 2.100341 1.086954 1.795507 1.784938 0.000000 3.354584 2.123082 1.081634 2.155958 3.380719 3.917740 4.628434 5.867442 5.782697 4.819935 5.945346 6.708390 6.624495 2.448894 2.453066 4.616588 5.045147 6.965752 4.421387 5.421354 7.369162 7.301194 6.777090 7.855423 6.729304 4.774596 4.510379 4.915863 4.731003 5.984378 4.733159 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:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8905466 0.3562364 0.2996868 -19.72739 -19.69541 -19.66349 -19.64207 -10.70447 -10.70050 -10.68364 -10.64421 -10.62770 -10.62641 -10.61752 -10.61484 -10.59040 -10.58997 -10.58302 -10.57883 -10.54645 -1.26978 -1.26018 -1.19184 -1.14958 -1.02334 -0.95214 -0.94169 -0.90969 -0.86393 -0.83273 -0.82548 -0.78483 -0.74091 -0.73014 -0.70849 -0.68276 -0.65540 -0.63218 -0.61694 -0.60811 -0.59999 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0.87103 0.87994 0.90474 0.92737 0.94223 0.95515 0.97704 0.99054 1.00050 1.00972 1.02393 1.03857 1.04864 1.07194 1.08420 1.09607 1.11571 1.12052 1.16160 1.16271 1.18878 1.20763 1.22245 1.23877 1.25659 1.27852 1.29185 1.32062 1.33143 1.35004 1.36018 1.37304 1.39195 1.40593 1.41558 1.42838 1.43920 1.45858 1.46781 1.47322 1.47738 1.48485 1.49457 1.50200 1.51239 1.52307 1.53250 1.53604 1.54775 1.55598 1.56064 1.57394 1.58354 1.58760 1.59729 1.60248 1.61300 1.61969 1.62978 1.64411 1.65088 1.65399 1.65892 1.67196 1.68017 1.68474 1.69312 1.71216 1.71671 1.73298 1.74741 1.75012 1.75765 1.76119 1.78183 1.79545 1.80453 1.81608 1.83948 1.84805 1.86371 1.87270 1.89197 1.90289 1.90847 1.92587 1.94015 1.95055 1.95733 1.98051 1.98169 1.99194 2.00287 2.02113 2.02834 2.04954 2.06342 2.08321 2.10428 2.12254 2.12961 2.15378 2.15658 2.17061 2.17846 2.18796 2.19993 2.24730 2.27151 2.29722 2.31556 2.32696 2.35698 2.35994 2.37177 2.39123 2.42299 2.43324 2.43394 2.45367 2.48390 2.50114 2.50762 2.51197 2.52346 2.53284 2.53673 2.56253 2.56961 2.57854 2.58602 2.59140 2.60965 2.61201 2.61869 2.62341 2.64988 2.66911 2.67423 2.68743 2.69731 2.71413 2.72954 2.76115 2.76664 2.78517 2.78876 2.80272 2.82037 2.83812 2.85455 2.87513 2.88871 2.91455 2.91934 2.93344 2.94382 2.97269 2.98037 2.98878 3.02176 3.05450 3.06925 3.07308 3.09908 3.11039 3.14268 3.15083 3.19435 3.21705 3.23198 3.23972 3.25927 3.27663 3.30281 3.31638 3.33803 3.35708 3.38053 3.41090 3.43218 3.50598 3.51647 3.57451 3.60858 3.65658 3.67311 3.79096 3.82036 3.82318 3.84541 3.85165 3.86280 3.92846 3.97315 3.98706 4.01848 4.04567 4.07058 4.08920 4.10370 4.15173 4.16695 4.18293 4.26400 4.28064 4.39236 4.70574 4.99350 5.02641 5.06741 5.08717 5.16425 5.31966 5.32771 5.35269 5.47244 5.73711 5.77897 5.85173 23.57624 23.75416 23.79302 23.81899 23.85653 23.89605 23.92594 23.95867 23.99380 23.99837 24.00895 24.15280 24.21237 49.97628 49.98267 50.03851 50.09145 1-A. 11.3208 4.8889 2.1898 12.5242 -51.0214 -79.4666 -98.9180 -8.0703 -4.9457 -8.0615 25.4473 -2.9979 -22.4493 -8.0703 -4.9457 -8.0615 167.3521 34.2324 13.3286 42.8751 4.0489 8.7840 15.7578 -10.3040 12.9581 20.2744 -2442.7693 -986.7751 -456.6140 -169.1760 -82.0252 1.6720 -0.6939 -23.6374 -30.3946 -594.7931 -668.1246 -269.2764 -15.3204 -17.2970 -21.9856 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:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396806 0.000000 2.370661 1.376302 0.000000 2.817401 2.472481 1.424575 0.000000 2.518969 2.881215 2.412892 1.354354 0.000000 1.489684 2.517689 2.814998 2.460904 1.495256 0.000000 3.893725 4.374564 3.795016 2.482212 1.502236 2.596460 0.000000 4.558092 5.298444 4.921649 3.714701 2.571387 3.083384 1.538566 0.000000 4.407518 5.100613 4.808279 3.801981 2.819168 3.061007 2.444834 1.424538 0.000000 2.412044 3.366675 3.712060 3.403445 2.520972 1.576729 3.317798 3.133568 2.440487 0.000000 3.802036 4.759854 4.859648 4.168013 3.069627 2.588206 3.157360 2.279863 1.404527 1.516789 0.000000 4.218694 5.393449 5.603794 4.850117 3.551783 2.934860 3.334956 2.327673 2.266374 2.412685 1.431126 0.000000 4.564390 5.620229 5.587821 4.587271 3.255750 3.127605 2.534214 1.528010 2.302420 3.163814 2.255171 1.346715 0.000000 2.168350 1.080479 2.141584 3.445845 3.960328 3.506181 5.451141 6.366581 6.108518 4.217257 5.679689 6.318714 6.631585 0.000000 3.896277 3.424749 2.165103 1.082656 2.121664 3.457599 2.696671 3.999929 4.188688 4.301406 4.844398 5.541225 5.102061 4.300335 0.000000 4.636967 4.845632 3.980311 2.557569 2.118877 3.477881 1.091155 2.151144 2.904786 4.110055 3.915452 4.270088 3.439485 5.895515 2.314282 0.000000 4.190614 4.749012 4.268514 3.055640 2.118750 2.984658 1.097481 2.155088 3.340303 3.988119 3.861754 3.658089 2.634144 5.789729 3.261735 1.762509 0.000000 6.040569 6.684856 6.134870 4.804480 3.857366 4.578955 2.522572 1.515892 2.407978 4.577699 3.516669 3.460450 2.496643 7.761255 4.794912 2.578707 2.919139 0.000000 2.678471 3.208396 3.400085 3.240078 2.749633 2.197155 3.693926 3.634195 2.681841 1.092025 2.130809 3.343969 4.020385 3.985299 4.058801 4.253624 4.534464 4.966665 0.000000 2.549631 3.667300 4.344925 4.287785 3.443042 2.174632 4.278013 4.019280 3.351838 1.091141 2.128226 2.679205 3.699140 4.328054 5.259120 5.143195 4.808930 5.455518 1.779561 0.000000 5.242926 6.341273 6.344999 5.342596 4.026445 3.898576 3.178138 2.450558 3.461528 4.190941 3.401667 2.241427 1.191886 7.328427 5.815631 4.049972 2.854461 3.005317 5.116824 4.596131 0.000000 6.430773 7.081021 6.511871 5.148423 4.211756 4.990466 2.735514 2.143964 3.347532 5.266094 4.318125 3.995259 2.785206 8.159702 5.076414 2.766909 2.721033 1.091383 5.755198 6.108417 2.868680 0.000000 6.358821 6.800354 6.067069 4.703615 4.020778 4.974303 2.771700 2.141333 2.667438 4.942729 3.997720 4.268645 3.440308 7.863255 4.488467 2.404903 3.362438 1.091058 5.105931 5.918448 4.052033 1.778812 0.000000 6.659190 7.414691 6.974932 5.706927 4.686704 5.180030 3.471278 2.152069 2.660871 4.906864 3.601817 3.435378 2.685423 8.476218 5.772513 3.630716 3.858094 1.090711 5.330494 5.668928 3.149015 1.778270 1.779682 0.000000 4.556364 5.481032 5.648325 5.063266 4.075965 3.527688 4.178747 3.156942 2.037216 2.152413 1.088638 2.050812 3.083139 6.311871 5.715795 4.840110 4.920458 4.147273 2.488852 2.428750 4.171274 5.044761 4.561951 3.988273 0.000000 2.108110 3.320403 3.718029 3.286129 2.150506 1.095814 2.771536 3.097929 3.399691 2.177211 2.801445 2.575691 2.658266 4.226692 4.204286 3.808338 2.803985 4.551940 3.077965 2.483023 3.167497 4.797943 5.156661 5.088365 3.768950 0.000000 1.291558 2.385329 3.588508 4.101264 3.650227 2.327458 4.876646 5.320738 5.139838 2.879821 4.230883 4.417959 4.981568 2.708423 5.179849 5.737727 5.054452 6.832081 3.330701 2.493370 5.541757 7.205116 7.285129 7.325638 4.839429 2.482405 0.000000 2.374559 2.822225 4.193384 5.062583 4.889010 3.694747 6.214584 6.736659 6.478651 4.132546 5.550299 5.806140 6.424784 2.550890 6.107713 7.003556 6.384777 8.248083 4.360573 3.623808 6.959481 8.626867 8.650771 8.750288 6.039695 3.909565 1.446598 0.000000 2.686753 2.808080 4.142221 5.148220 5.134472 4.028963 6.538697 7.023003 6.565133 4.188327 5.664566 6.159910 6.870668 2.346441 6.160564 7.239186 6.870127 8.525532 4.154473 3.696838 7.546887 9.013777 8.825908 9.009170 6.029939 4.479781 2.080532 1.089692 0.000000 3.214715 3.871555 5.230742 6.000234 5.664541 4.337451 6.883676 7.252813 7.000338 4.627104 5.925134 6.009902 6.731302 3.632863 7.063974 7.755502 6.990481 8.761968 4.988568 3.910917 7.175309 9.125110 9.261556 9.172272 6.323709 4.343773 2.020700 1.085050 1.789359 0.000000 2.693988 2.806809 4.111655 5.088829 5.085933 4.092587 6.425230 7.157554 7.055012 4.843328 6.262727 6.469119 6.909185 2.351714 6.069013 7.152879 6.481797 8.640577 5.056242 4.495948 7.354827 8.920361 9.014230 9.242827 6.866319 4.275855 2.080839 1.089748 1.799946 1.788716 0.000000 3.352030 2.116408 1.085112 2.157167 3.373737 3.898509 4.636418 5.823030 5.682493 4.708226 5.836939 6.651367 6.603348 2.441867 2.454448 4.622608 5.107324 6.927379 4.254155 5.329491 7.358561 7.292842 6.730582 7.803840 6.574071 4.795743 4.486156 4.852402 4.674399 5.928413 4.639803 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:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9094908 0.3608617 0.3044306 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= 2.75D-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 4.45392820e+00 1.92344199e+00 8.61531152e-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 0.013362339 -0.022356722 -0.001709382 -0.002214957 0.002887760 0.000106479 -0.002264645 -0.007010732 -0.000877871 -0.001145769 -0.005228467 -0.000422608 0.002390667 0.001895016 0.000115622 0.000043971 0.001032638 0.002028323 -0.000172643 -0.001522965 0.001407324 0.008593197 -0.008302781 0.019771823 0.005502387 -0.011939263 -0.015465953 0.000991772 0.002103627 -0.003070255 -0.023319337 0.016984355 -0.024435632 -0.004444367 0.020111557 0.000585376 -0.003032065 -0.024059185 -0.021217528 0.002310130 -0.000307628 0.000191159 -0.000960706 0.002023085 -0.000094910 0.000293048 0.001392284 0.000343821 0.000578977 -0.000213071 -0.000930390 0.002034029 -0.000923399 -0.000277674 0.000316824 0.000639679 0.001366094 0.000556838 -0.001288361 0.000052769 0.016071456 0.009879600 0.038711911 -0.000091105 0.000311616 -0.001347351 0.000056474 0.001431883 0.000823191 -0.000727900 -0.001247161 0.000517053 -0.000693069 -0.001575788 0.002003891 -0.000181101 -0.000381099 -0.000576141 -0.000513471 0.017288173 0.001995198 -0.013690359 0.007116592 0.000224711 -0.000221080 0.000731321 0.001690126 -0.000753436 -0.002382789 -0.000336242 0.000022819 0.001130631 -0.001401102 0.001301082 0.001779592 0.000228169 0.038711911 0.008600795 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -805.017296508808 -805.017296960874 -0.000000452065 -805.017296984561 -0.000000023687 -805.017296985690 -0.000000001129 -805.017296986244 -0.000000000554 -805.017296986276 -0.000000000032 -805.017296986 6 8.021160927636e+02 -4.451632352213e+03 1.548695775858e+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) PT15163.800S 2024-02-29T00:51:01.000 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 0.320751 -0.143193 -0.017193 -0.074371 0.039722 -0.358170 -0.210459 -0.129395 -0.388544 -0.178497 0.164761 -0.341581 0.473223 0.207847 0.183169 0.207756 0.231740 -0.322859 0.214803 0.217815 -0.366460 0.171609 0.175259 0.170702 0.223866 0.283825 -0.333382 -0.209391 0.190646 0.196275 0.192723 0.207004 1.00000 -19.73401 -19.69672 -19.66560 -19.63886 -10.70017 -10.69831 -10.68108 -10.64034 -10.62533 -10.62200 -10.61759 -10.61242 -10.58938 -10.58932 -10.58107 -10.57644 -10.54551 -1.29302 -1.28185 -1.20948 -1.16609 -1.02489 -0.95269 -0.94176 -0.91254 -0.86585 -0.83523 -0.82566 -0.78532 -0.74172 -0.73529 -0.71021 -0.69381 -0.66074 -0.63680 -0.62079 -0.61427 -0.60762 -0.59207 -0.57403 -0.56644 -0.56058 -0.54817 -0.53350 -0.52378 -0.51712 -0.50633 -0.50235 -0.49076 -0.47942 -0.47498 -0.46837 -0.46388 -0.45639 -0.44814 -0.44339 -0.43310 -0.42612 -0.40546 -0.37384 -0.36579 -0.33666 -0.11071 -0.00424 0.02603 0.06037 0.07605 0.08117 0.08514 0.09133 0.09985 0.10118 0.11900 0.12169 0.12415 0.13352 0.13934 0.14379 0.14704 0.15403 0.16093 0.16436 0.16746 0.18836 0.19774 0.21865 0.22314 0.22875 0.24074 0.24894 0.25585 0.26964 0.27686 0.29051 0.30849 0.32508 0.32700 0.33603 0.34576 0.35268 0.36552 0.38016 0.38324 0.39054 0.40326 0.41286 0.41915 0.42783 0.43750 0.44325 0.44824 0.45450 0.46703 0.47997 0.48240 0.49331 0.50209 0.50994 0.51375 0.52199 0.53595 0.53797 0.54862 0.55827 0.57292 0.57744 0.58557 0.58987 0.59146 0.60354 0.60507 0.61144 0.61495 0.62161 0.62543 0.63071 0.63979 0.64140 0.64678 0.64750 0.65071 0.65775 0.66370 0.67637 0.68219 0.68675 0.70397 0.71320 0.72663 0.75107 0.77156 0.77654 0.78210 0.79709 0.80425 0.82376 0.83256 0.84332 0.85630 0.87821 0.88254 0.90574 0.93696 0.94195 0.95675 0.97945 0.99147 1.00428 1.01052 1.02791 1.04035 1.05527 1.07040 1.08418 1.09748 1.12008 1.12477 1.16177 1.16682 1.18639 1.20171 1.21965 1.23891 1.25522 1.27585 1.29535 1.31729 1.32944 1.35558 1.35915 1.37783 1.39728 1.40796 1.41937 1.43207 1.43950 1.46383 1.46624 1.47494 1.48247 1.48945 1.49436 1.50480 1.51482 1.52588 1.53294 1.53681 1.54523 1.55347 1.56387 1.57913 1.58834 1.59088 1.59852 1.60839 1.61530 1.62410 1.63928 1.65046 1.65427 1.65930 1.66725 1.67511 1.68593 1.68866 1.70127 1.71303 1.71889 1.73883 1.74773 1.75348 1.76086 1.76356 1.78383 1.79913 1.80480 1.81772 1.84836 1.85092 1.86957 1.87683 1.89643 1.90721 1.90964 1.92862 1.94178 1.94917 1.95451 1.97655 1.98597 1.99884 2.00989 2.02408 2.04258 2.05924 2.07363 2.08287 2.10700 2.12532 2.14172 2.15842 2.16083 2.17219 2.18524 2.19150 2.20368 2.24299 2.26841 2.30205 2.31421 2.33026 2.36066 2.37178 2.37537 2.39161 2.42453 2.43095 2.43411 2.45085 2.48111 2.49858 2.50566 2.50948 2.52514 2.52913 2.53499 2.56431 2.57220 2.58096 2.58738 2.59467 2.61031 2.61562 2.62490 2.62646 2.65245 2.67138 2.68272 2.69044 2.70242 2.72059 2.73846 2.77225 2.78193 2.79232 2.80334 2.81845 2.83659 2.84396 2.86923 2.89017 2.90179 2.92275 2.92870 2.94823 2.95656 2.98691 3.00530 3.01319 3.03583 3.07049 3.09099 3.10404 3.12654 3.12771 3.15484 3.16250 3.21584 3.24345 3.24446 3.25674 3.27843 3.29817 3.32332 3.34668 3.35476 3.37509 3.40590 3.42576 3.45130 3.51350 3.54311 3.61374 3.62150 3.66895 3.68537 3.79277 3.82281 3.83081 3.84182 3.84992 3.85784 3.92959 3.97705 3.99089 4.03303 4.06711 4.07649 4.11370 4.12334 4.16108 4.17260 4.20062 4.26819 4.29836 4.38944 4.70166 4.99009 5.04083 5.07960 5.10428 5.17329 5.36515 5.37229 5.42127 5.52336 5.80938 5.81376 5.90452 23.59181 23.77387 23.81140 23.85893 23.86573 23.91209 23.92409 23.96351 23.99874 24.00248 24.00701 24.16638 24.23018 49.98580 49.99273 50.04801 50.11494 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 0.323516 -0.152711 -0.016764 -0.074442 0.039702 -0.375441 -0.213240 -0.142691 -0.356739 -0.183414 0.152333 -0.311360 0.461194 0.209263 0.182192 0.204868 0.229425 -0.326408 0.214549 0.215773 -0.357864 0.170241 0.174199 0.168813 0.218785 0.278207 -0.294102 -0.225618 0.191712 0.196448 0.194312 0.205263 1.00000 4.42359359e+00 1.80453155e+00 8.14334315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.2437 4.5867 2.0698 12.3183 -51.4848 -81.0672 -97.7457 -8.2470 -4.0739 -7.5325 25.2811 -4.3013 -20.9798 -8.2470 -4.0739 -7.5325 163.1619 32.7145 13.0728 42.4458 2.1525 8.7215 13.2347 -10.1427 11.4234 21.2271 -2434.5001 -970.9664 -448.0607 -162.1006 -70.8900 -3.2891 3.4080 -22.6047 -27.9863 -594.6860 -653.4523 -267.1221 -13.0115 -14.3713 -20.4239 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -805.017297 6.945E-9 6.767E-6 18.7832146,-2.9271749,-15.8560398,-6.0215473,-3.4217265,-5.2127414 C01 [X(C13H15O4)] 4.4245736 1.7929968 0.8342456 -0.000006930 0.000020601 0.000006672 0.000001208 -0.000001883 0.000014453 -0.000005944 0.000002420 0.000011047 0.000003111 0.000000119 0.000005009 -0.000001709 -0.000002764 0.000000831 0.000009848 0.000003483 -0.000008100 0.000003547 -0.000000727 0.000006478 0.000011060 -0.000003927 -0.000012704 -0.000007615 -0.000002021 -0.000004112 -0.000004433 -0.000000535 0.000004765 0.000001153 0.000001296 -0.000010398 0.000003663 -0.000013342 -0.000008902 -0.000017197 0.000006625 -0.000015165 -0.000003751 0.000002950 0.000010794 -0.000002118 0.000000818 0.000009957 0.000001685 0.000000563 0.000003013 0.000002834 0.000004488 -0.000002686 -0.000000303 -0.000004681 -0.000008029 -0.000004441 -0.000004201 -0.000000718 -0.000002085 -0.000003892 -0.000004301 0.000014318 0.000007354 -0.000000081 0.000001975 0.000000534 -0.000008044 -0.000002646 -0.000002402 -0.000005185 -0.000000643 -0.000001316 -0.000010517 -0.000006781 -0.000008216 -0.000009295 0.000002841 0.000000383 0.000004107 0.000003456 -0.000008865 -0.000009940 -0.000001508 -0.000002452 0.000013010 0.000003940 -0.000000225 0.000005211 0.000002746 0.000002665 0.000003177 0.000002710 0.000006040 0.000006789 -0.000001995 0.000001111 0.000012863 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;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 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:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title 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: "P_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 10 26 8 16 17 9 13 18 11 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3968 1.4897 1.2916 1.3763 1.0805 1.4246 1.0851 1.3544 1.0827 1.4953 1.5022 1.5767 1.0958 1.5386 1.0912 1.0975 1.4245 1.528 1.5159 1.4045 1.5168 1.092 1.0911 1.4311 1.0886 1.3467 1.1919 1.0914 1.0911 1.0907 1.4466 1.0897 1.085 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 5 5 5 8 8 16 7 7 7 9 9 13 8 6 6 6 11 11 19 9 9 9 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 10 26 10 26 26 8 16 17 16 17 17 9 13 18 13 18 18 11 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 31 121.4049 125.0209 113.4251 117.4899 121.6362 120.8417 123.9433 118.1142 117.8961 120.4981 118.8015 120.6506 119.363 120.5843 120.0423 115.1068 103.7018 108.2821 110.2683 111.2566 107.7478 115.4735 108.5383 108.1643 108.5761 108.5213 107.2782 111.1375 111.4607 111.3506 102.4294 109.915 110.2113 107.3869 113.5629 109.4891 107.8088 108.4276 108.2776 109.2002 113.2607 106.1118 108.937 109.8234 110.3251 108.1875 108.5147 107.9681 128.1465 123.8839 109.5556 109.3676 110.2368 109.1858 109.1623 109.3144 120.1666 109.4258 105.0142 109.447 110.7303 111.3548 110.6664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 19 19 19 20 20 20 9 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 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 14 3 14 5 10 26 5 10 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 10 26 1 10 26 8 16 17 8 16 17 11 19 20 11 19 20 11 19 20 9 13 18 9 13 18 9 13 18 11 11 11 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 10 12 25 9 12 25 9 12 25 9 12 25 13 13 13 8 21 29 30 31 -8.594 173.4544 176.1415 -1.8102 17.0216 -103.5098 142.2236 -167.2039 72.2647 -42.0019 1.2212 -174.3746 -2.0025 -179.4674 175.9663 -1.4985 3.1349 -174.3168 -179.3951 3.1532 6.3184 -172.5092 -176.2773 4.8951 -15.5945 101.2703 -139.2362 163.2395 -79.8956 39.5978 -137.0385 -14.902 101.184 44.1419 166.2784 -77.6357 -173.2954 65.3613 -53.3307 62.9528 -58.3905 -177.0825 -58.6469 -179.9901 61.3178 35.3865 -78.188 158.2908 -86.7297 159.6958 36.1745 156.9723 43.3978 -80.1234 -95.3326 23.8032 140.9406 108.2476 -72.1926 -10.661 168.8987 -127.5864 51.9734 57.3941 -62.2448 177.5402 -179.0036 61.3576 -58.8575 -66.8354 173.5257 53.3107 91.9394 -28.6169 -144.8859 -63.1673 55.2603 174.4265 58.7678 177.1954 -63.6384 177.1343 -64.4381 54.7281 21.5062 -101.2512 138.2795 -6.3294 174.0877 60.6101 179.5041 -61.6662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00251 0.00317 0.00461 0.00555 0.00965 0.01205 0.01379 0.01790 0.01895 0.02057 0.02132 0.02261 0.02900 0.03008 0.03200 0.03309 0.03702 0.03966 0.04055 0.04245 0.04321 0.04476 0.04498 0.04765 0.05146 0.05851 0.06796 0.07243 0.07606 0.08119 0.08217 0.08407 0.08659 0.09113 0.10044 0.10923 0.11179 0.12010 0.12615 0.12661 0.13047 0.13386 0.13749 0.14590 0.15376 0.16525 0.18203 0.18412 0.18981 0.19060 0.19416 0.19960 0.21592 0.22572 0.23214 0.23596 0.24119 0.25145 0.27549 0.27927 0.29219 0.29885 0.30660 0.31743 0.32928 0.33429 0.33710 0.33979 0.34467 0.34629 0.34755 0.34832 0.34888 0.34981 0.35194 0.35321 0.35562 0.35960 0.36286 0.36522 0.36847 0.37200 0.38436 0.38979 0.42866 0.48831 0.55027 0.65782 0.95895 Angle between quadratic step and forces= 78.82 degrees. 1 2 0.00035063 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.63958 2.81509 2.44069 2.60083 2.04181 2.69206 2.05056 2.55936 2.04592 2.82563 2.83881 2.97959 2.07079 2.90747 2.06198 2.07394 2.69199 2.88752 2.86462 2.65417 2.86632 2.06363 2.06196 2.70444 2.05723 2.54492 2.25234 2.06242 2.06180 2.06115 2.73367 2.05922 2.05045 2.05932 2.11891 2.18203 1.97964 2.05059 2.12295 2.10908 2.16322 2.06148 2.05768 2.10309 2.07348 2.10575 2.08328 2.10459 2.09513 2.00899 1.80994 1.88988 1.92455 1.94179 1.88055 2.01539 1.89435 1.88782 1.89501 1.89405 1.87236 1.93972 1.94536 1.94343 1.78773 1.91838 1.92355 1.87426 1.98205 1.91095 1.88162 1.89242 1.88980 1.90590 1.97677 1.85200 1.90131 1.91678 1.92554 1.88823 1.89394 1.88440 2.23658 2.16218 1.91211 1.90882 1.92399 1.90565 1.90524 1.90790 2.09730 1.90984 1.83284 1.91021 1.93261 1.94351 1.93149 -0.14999 3.02735 3.07425 -0.03159 0.29708 -1.80659 2.48227 -2.91826 1.26126 -0.73307 0.02131 -3.04341 -0.03495 -3.13230 3.07119 -0.02615 0.05471 -3.04240 -3.13104 0.05503 0.11028 -3.01085 -3.07662 0.08544 -0.27218 1.76750 -2.43013 2.84907 -1.39444 0.69111 -2.39177 -0.26009 1.76599 0.77042 2.90210 -1.35500 -3.02458 1.14077 -0.93080 1.09873 -1.01911 -3.09067 -1.02358 -3.14142 1.07020 0.61761 -1.36464 2.76270 -1.51372 2.78722 0.63136 2.73968 0.75743 -1.39842 -1.66387 0.41544 2.45988 1.88928 -1.26000 -0.18607 2.94784 -2.22680 0.90711 1.00172 -1.08638 3.09866 -3.12420 1.07089 -1.02726 -1.16650 3.02860 0.93045 1.60464 -0.49946 -2.52874 -1.10248 0.96447 3.04432 1.02569 3.09264 -1.11070 3.09158 -1.12466 0.95519 0.37535 -1.76717 2.41343 -0.11047 3.03840 1.05784 3.13294 -1.07628 0.00000 -0.00001 0.00002 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00005 -0.00002 -0.00005 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00003 -0.00012 0.00011 -0.00009 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00000 -0.00004 -0.00002 -0.00010 0.00003 0.00001 0.00005 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00003 -0.00000 -0.00002 0.00000 -0.00024 -0.00006 -0.00027 -0.00009 0.00027 0.00038 0.00045 0.00030 0.00041 0.00048 0.00016 0.00013 0.00010 0.00013 -0.00008 -0.00005 0.00002 -0.00005 -0.00001 -0.00007 0.00001 -0.00012 0.00007 -0.00005 -0.00015 -0.00017 -0.00029 -0.00002 -0.00005 -0.00017 -0.00028 -0.00030 -0.00029 -0.00041 -0.00042 -0.00042 0.00038 0.00036 0.00031 0.00040 0.00038 0.00033 0.00040 0.00038 0.00032 0.00044 0.00041 0.00043 0.00046 0.00042 0.00044 0.00046 0.00043 0.00045 -0.00003 0.00003 -0.00001 0.00007 0.00014 0.00005 0.00012 0.00007 0.00014 0.00017 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00012 0.00013 -0.00011 -0.00010 -0.00008 -0.00027 -0.00027 -0.00028 -0.00026 -0.00027 -0.00028 -0.00020 -0.00021 -0.00022 0.00013 0.00013 0.00012 -0.00011 -0.00018 -0.00024 -0.00022 -0.00023 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00005 -0.00002 -0.00005 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00003 -0.00012 0.00011 -0.00009 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00000 -0.00004 -0.00002 -0.00010 0.00003 0.00001 0.00005 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00003 -0.00000 -0.00002 0.00000 -0.00024 -0.00006 -0.00027 -0.00009 0.00027 0.00038 0.00045 0.00030 0.00041 0.00048 0.00016 0.00013 0.00010 0.00013 -0.00008 -0.00005 0.00002 -0.00005 -0.00001 -0.00007 0.00001 -0.00012 0.00007 -0.00005 -0.00015 -0.00017 -0.00029 -0.00002 -0.00005 -0.00017 -0.00028 -0.00030 -0.00029 -0.00041 -0.00042 -0.00042 0.00038 0.00036 0.00031 0.00040 0.00038 0.00033 0.00040 0.00038 0.00032 0.00044 0.00041 0.00043 0.00046 0.00042 0.00044 0.00046 0.00043 0.00045 -0.00003 0.00003 -0.00001 0.00007 0.00014 0.00005 0.00012 0.00007 0.00014 0.00017 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00012 0.00013 -0.00011 -0.00010 -0.00008 -0.00027 -0.00027 -0.00028 -0.00026 -0.00027 -0.00028 -0.00020 -0.00021 -0.00022 0.00013 0.00013 0.00012 -0.00011 -0.00018 -0.00024 -0.00022 -0.00023 2.63957 2.81504 2.44072 2.60085 2.04180 2.69204 2.05057 2.55937 2.04593 2.82559 2.83879 2.97964 2.07077 2.90742 2.06199 2.07395 2.69199 2.88750 2.86463 2.65417 2.86634 2.06362 2.06196 2.70445 2.05723 2.54496 2.25232 2.06242 2.06180 2.06114 2.73367 2.05922 2.05045 2.05933 2.11889 2.18208 1.97961 2.05057 2.12297 2.10908 2.16322 2.06148 2.05767 2.10308 2.07349 2.10575 2.08325 2.10460 2.09515 2.00901 1.80998 1.88991 1.92443 1.94190 1.88046 2.01542 1.89434 1.88783 1.89499 1.89404 1.87237 1.93971 1.94542 1.94342 1.78773 1.91838 1.92351 1.87424 1.98195 1.91098 1.88163 1.89247 1.88979 1.90593 1.97678 1.85200 1.90131 1.91677 1.92556 1.88821 1.89390 1.88441 2.23658 2.16218 1.91210 1.90884 1.92399 1.90565 1.90524 1.90788 2.09731 1.90990 1.83284 1.91018 1.93260 1.94348 1.93149 -0.15024 3.02729 3.07398 -0.03168 0.29735 -1.80621 2.48272 -2.91796 1.26167 -0.73259 0.02147 -3.04328 -0.03485 -3.13217 3.07111 -0.02621 0.05473 -3.04245 -3.13104 0.05496 0.11028 -3.01097 -3.07655 0.08539 -0.27232 1.76733 -2.43042 2.84904 -1.39449 0.69094 -2.39206 -0.26039 1.76570 0.77001 2.90169 -1.35541 -3.02420 1.14113 -0.93049 1.09913 -1.01872 -3.09035 -1.02318 -3.14104 1.07052 0.61806 -1.36423 2.76313 -1.51326 2.78764 0.63181 2.74015 0.75786 -1.39797 -1.66390 0.41548 2.45987 1.88935 -1.25986 -0.18602 2.94796 -2.22674 0.90725 1.00188 -1.08622 3.09883 -3.12405 1.07103 -1.02711 -1.16637 3.02871 0.93057 1.60453 -0.49956 -2.52881 -1.10274 0.96420 3.04403 1.02543 3.09238 -1.11098 3.09137 -1.12487 0.95497 0.37549 -1.76703 2.41355 -0.11058 3.03822 1.05760 3.13272 -1.07651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001500 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.597369e-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 10 26 8 16 17 9 13 18 11 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3968 1.4897 1.2916 1.3763 1.0805 1.4246 1.0851 1.3544 1.0827 1.4953 1.5022 1.5767 1.0958 1.5386 1.0912 1.0975 1.4245 1.528 1.5159 1.4045 1.5168 1.092 1.0911 1.4311 1.0886 1.3467 1.1919 1.0914 1.0911 1.0907 1.4466 1.0897 1.085 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 8 8 16 7 7 7 9 9 13 8 6 6 6 11 11 19 9 9 9 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 10 26 10 26 26 8 16 17 16 17 17 9 13 18 13 18 18 11 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 31 121.4049 125.0209 113.4251 117.4899 121.6362 120.8417 123.9433 118.1142 117.8961 120.4981 118.8015 120.6506 119.363 120.5843 120.0423 115.1068 103.7018 108.2821 110.2683 111.2566 107.7478 115.4735 108.5383 108.1643 108.5761 108.5213 107.2782 111.1375 111.4607 111.3506 102.4294 109.915 110.2113 107.3869 113.5629 109.4891 107.8088 108.4276 108.2776 109.2002 113.2607 106.1118 108.937 109.8234 110.3251 108.1875 108.5147 107.9681 128.1465 123.8839 109.5556 109.3676 110.2368 109.1858 109.1623 109.3144 120.1666 109.4258 105.0142 109.447 110.7303 111.3548 110.6664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 19 19 19 20 20 20 9 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 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 14 3 14 5 10 26 5 10 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 10 26 1 10 26 8 16 17 8 16 17 11 19 20 11 19 20 11 19 20 9 13 18 9 13 18 9 13 18 11 11 11 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 10 12 25 9 12 25 9 12 25 9 12 25 13 13 13 8 21 29 30 -8.594 173.4544 176.1415 -1.8102 17.0216 -103.5098 142.2236 -167.2039 72.2647 -42.0019 1.2212 -174.3746 -2.0025 -179.4674 175.9663 -1.4985 3.1349 -174.3168 -179.3951 3.1532 6.3184 -172.5092 -176.2773 4.8951 -15.5945 101.2703 -139.2362 163.2395 -79.8956 39.5978 -137.0385 -14.902 101.184 44.1419 166.2784 -77.6357 -173.2954 65.3613 -53.3307 62.9528 -58.3905 -177.0825 -58.6469 -179.9901 61.3178 35.3865 -78.188 158.2908 -86.7297 159.6958 36.1745 156.9723 43.3978 -80.1234 -95.3326 23.8032 140.9406 108.2476 -72.1926 -10.661 168.8987 -127.5864 51.9734 57.3941 -62.2448 177.5402 -179.0036 61.3576 -58.8575 -66.8354 173.5257 53.3107 91.9394 -28.6169 -144.8859 -63.1673 55.2603 174.4265 58.7678 177.1954 -63.6384 177.1343 -64.4381 54.7281 21.5062 -101.2512 138.2795 -6.3294 174.0877 60.6101 179.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1295.8084104210 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 1.396806 0.000000 2.370661 1.376302 0.000000 2.817401 2.472481 1.424575 0.000000 2.518969 2.881215 2.412892 1.354354 0.000000 1.489684 2.517689 2.814998 2.460904 1.495256 0.000000 3.893725 4.374564 3.795016 2.482212 1.502236 2.596460 0.000000 4.558092 5.298444 4.921649 3.714701 2.571387 3.083384 1.538566 0.000000 4.407518 5.100613 4.808279 3.801981 2.819168 3.061007 2.444834 1.424538 0.000000 2.412044 3.366675 3.712060 3.403445 2.520972 1.576729 3.317798 3.133568 2.440487 0.000000 3.802036 4.759854 4.859648 4.168013 3.069627 2.588206 3.157360 2.279863 1.404527 1.516789 0.000000 4.218694 5.393449 5.603794 4.850117 3.551783 2.934860 3.334956 2.327673 2.266374 2.412685 1.431126 0.000000 4.564390 5.620229 5.587821 4.587271 3.255750 3.127605 2.534214 1.528010 2.302420 3.163814 2.255171 1.346715 0.000000 2.168350 1.080479 2.141584 3.445845 3.960328 3.506181 5.451141 6.366581 6.108518 4.217257 5.679689 6.318714 6.631585 0.000000 3.896277 3.424749 2.165103 1.082656 2.121664 3.457599 2.696671 3.999929 4.188688 4.301406 4.844398 5.541225 5.102061 4.300335 0.000000 4.636967 4.845632 3.980311 2.557569 2.118877 3.477881 1.091155 2.151144 2.904786 4.110055 3.915452 4.270088 3.439485 5.895515 2.314282 0.000000 4.190614 4.749012 4.268514 3.055640 2.118750 2.984658 1.097481 2.155088 3.340303 3.988119 3.861754 3.658089 2.634144 5.789729 3.261735 1.762509 0.000000 6.040569 6.684856 6.134870 4.804480 3.857366 4.578955 2.522572 1.515892 2.407978 4.577699 3.516669 3.460450 2.496643 7.761255 4.794912 2.578707 2.919139 0.000000 2.678471 3.208396 3.400085 3.240078 2.749633 2.197155 3.693926 3.634195 2.681841 1.092025 2.130809 3.343969 4.020385 3.985299 4.058801 4.253624 4.534464 4.966665 0.000000 2.549631 3.667300 4.344925 4.287785 3.443042 2.174632 4.278013 4.019280 3.351838 1.091141 2.128226 2.679205 3.699140 4.328054 5.259120 5.143195 4.808930 5.455518 1.779561 0.000000 5.242926 6.341273 6.344999 5.342596 4.026445 3.898576 3.178138 2.450558 3.461528 4.190941 3.401667 2.241427 1.191886 7.328427 5.815631 4.049972 2.854461 3.005317 5.116824 4.596131 0.000000 6.430773 7.081021 6.511871 5.148423 4.211756 4.990466 2.735514 2.143964 3.347532 5.266094 4.318125 3.995259 2.785206 8.159702 5.076414 2.766909 2.721033 1.091383 5.755198 6.108417 2.868680 0.000000 6.358821 6.800354 6.067069 4.703615 4.020778 4.974303 2.771700 2.141333 2.667438 4.942729 3.997720 4.268645 3.440308 7.863255 4.488467 2.404903 3.362438 1.091058 5.105931 5.918448 4.052033 1.778812 0.000000 6.659190 7.414691 6.974932 5.706927 4.686704 5.180030 3.471278 2.152069 2.660871 4.906864 3.601817 3.435378 2.685423 8.476218 5.772513 3.630716 3.858094 1.090711 5.330494 5.668928 3.149015 1.778270 1.779682 0.000000 4.556364 5.481032 5.648325 5.063266 4.075965 3.527688 4.178747 3.156942 2.037216 2.152413 1.088638 2.050812 3.083139 6.311871 5.715795 4.840110 4.920458 4.147273 2.488852 2.428750 4.171274 5.044761 4.561951 3.988273 0.000000 2.108110 3.320403 3.718029 3.286129 2.150506 1.095814 2.771536 3.097929 3.399691 2.177211 2.801445 2.575691 2.658266 4.226692 4.204286 3.808338 2.803985 4.551940 3.077965 2.483023 3.167497 4.797943 5.156661 5.088365 3.768950 0.000000 1.291558 2.385329 3.588508 4.101264 3.650227 2.327458 4.876646 5.320738 5.139838 2.879821 4.230883 4.417959 4.981568 2.708423 5.179849 5.737727 5.054452 6.832081 3.330701 2.493370 5.541757 7.205116 7.285129 7.325638 4.839429 2.482405 0.000000 2.374559 2.822225 4.193384 5.062583 4.889010 3.694747 6.214584 6.736659 6.478651 4.132546 5.550299 5.806140 6.424784 2.550890 6.107713 7.003556 6.384777 8.248083 4.360573 3.623808 6.959481 8.626867 8.650771 8.750288 6.039695 3.909565 1.446598 0.000000 2.686753 2.808080 4.142221 5.148220 5.134472 4.028963 6.538697 7.023003 6.565133 4.188327 5.664566 6.159910 6.870668 2.346441 6.160564 7.239186 6.870127 8.525532 4.154473 3.696838 7.546887 9.013777 8.825908 9.009170 6.029939 4.479781 2.080532 1.089692 0.000000 3.214715 3.871555 5.230742 6.000234 5.664541 4.337451 6.883676 7.252813 7.000338 4.627104 5.925134 6.009902 6.731302 3.632863 7.063974 7.755502 6.990481 8.761968 4.988568 3.910917 7.175309 9.125110 9.261556 9.172272 6.323709 4.343773 2.020700 1.085050 1.789359 0.000000 2.693988 2.806809 4.111655 5.088829 5.085933 4.092587 6.425230 7.157554 7.055012 4.843328 6.262727 6.469119 6.909185 2.351714 6.069013 7.152879 6.481797 8.640577 5.056242 4.495948 7.354827 8.920361 9.014230 9.242827 6.866319 4.275855 2.080839 1.089748 1.799946 1.788716 0.000000 3.352030 2.116408 1.085112 2.157167 3.373737 3.898509 4.636418 5.823030 5.682493 4.708226 5.836939 6.651367 6.603348 2.441867 2.454448 4.622608 5.107324 6.927379 4.254155 5.329491 7.358561 7.292842 6.730582 7.803840 6.574071 4.795743 4.486156 4.852402 4.674399 5.928413 4.639803 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:18,28,3,4,2,10,7,5,6,1,11,13,8,21,27,12,9/CRV:3.3,4.3,5.3,8.3,10.3,12.3,14.1/rA:32C3C3C3C3C3CCCOCCOC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9094908 0.3608617 0.3044306 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= 2.75D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -805.017296986283 -805.017296986 1 8.021160944176e+02 -4.451632361092e+03 1.548695783083e+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= 810000000 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= 9.98D+01 5.85D+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= 9.65D+00 4.51D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 1.77D-01 6.17D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.20D-03 3.31D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 6.46D-06 2.00D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 2.68D-08 1.41D-05. 60 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 9.08D-11 5.77D-07. 10 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 2.97D-13 3.78D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.22D-15 3.09D-09. 2 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 5.35D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 651 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.846 -12.975 203.741 12.191 0.020 139.734 192.661 -5.977 195.748 12.121 5.326 146.161 (Enter /home/kwy/g16/l716.exe) PT13184.600S 2024-02-29T00:55:18.000 -19.73401 -19.69672 -19.66560 -19.63886 -10.70017 -10.69831 -10.68108 -10.64034 -10.62533 -10.62200 -10.61759 -10.61242 -10.58938 -10.58932 -10.58107 -10.57644 -10.54551 -1.29302 -1.28185 -1.20948 -1.16609 -1.02489 -0.95269 -0.94176 -0.91254 -0.86585 -0.83523 -0.82566 -0.78532 -0.74172 -0.73529 -0.71021 -0.69381 -0.66074 -0.63680 -0.62079 -0.61427 -0.60762 -0.59207 -0.57403 -0.56644 -0.56058 -0.54817 -0.53350 -0.52378 -0.51712 -0.50633 -0.50235 -0.49076 -0.47942 -0.47498 -0.46837 -0.46388 -0.45639 -0.44814 -0.44339 -0.43310 -0.42612 -0.40546 -0.37384 -0.36579 -0.33666 -0.11071 -0.00424 0.02603 0.06037 0.07605 0.08117 0.08514 0.09133 0.09985 0.10118 0.11900 0.12169 0.12415 0.13352 0.13934 0.14379 0.14704 0.15403 0.16093 0.16436 0.16746 0.18836 0.19774 0.21865 0.22314 0.22875 0.24074 0.24894 0.25585 0.26964 0.27686 0.29051 0.30849 0.32508 0.32700 0.33603 0.34576 0.35268 0.36552 0.38016 0.38324 0.39054 0.40326 0.41286 0.41915 0.42783 0.43750 0.44325 0.44824 0.45450 0.46703 0.47997 0.48240 0.49331 0.50209 0.50994 0.51375 0.52198 0.53595 0.53797 0.54862 0.55827 0.57292 0.57744 0.58557 0.58987 0.59146 0.60354 0.60507 0.61144 0.61495 0.62161 0.62543 0.63071 0.63979 0.64140 0.64678 0.64750 0.65071 0.65775 0.66370 0.67637 0.68219 0.68675 0.70397 0.71320 0.72663 0.75107 0.77155 0.77654 0.78210 0.79709 0.80425 0.82376 0.83256 0.84332 0.85630 0.87821 0.88254 0.90574 0.93696 0.94195 0.95675 0.97945 0.99147 1.00428 1.01052 1.02791 1.04035 1.05527 1.07040 1.08418 1.09748 1.12008 1.12477 1.16177 1.16682 1.18639 1.20171 1.21965 1.23891 1.25522 1.27585 1.29535 1.31729 1.32944 1.35558 1.35915 1.37783 1.39728 1.40796 1.41937 1.43207 1.43950 1.46383 1.46624 1.47494 1.48247 1.48945 1.49436 1.50480 1.51482 1.52588 1.53294 1.53681 1.54523 1.55347 1.56387 1.57913 1.58834 1.59088 1.59852 1.60839 1.61530 1.62410 1.63928 1.65046 1.65427 1.65930 1.66725 1.67511 1.68593 1.68866 1.70127 1.71303 1.71889 1.73883 1.74773 1.75348 1.76086 1.76356 1.78383 1.79913 1.80480 1.81772 1.84836 1.85092 1.86957 1.87683 1.89643 1.90721 1.90964 1.92862 1.94178 1.94917 1.95450 1.97655 1.98597 1.99884 2.00989 2.02408 2.04258 2.05924 2.07363 2.08287 2.10700 2.12532 2.14172 2.15842 2.16083 2.17219 2.18524 2.19150 2.20368 2.24299 2.26841 2.30205 2.31421 2.33026 2.36066 2.37178 2.37537 2.39161 2.42453 2.43095 2.43411 2.45085 2.48111 2.49858 2.50566 2.50948 2.52514 2.52913 2.53499 2.56431 2.57220 2.58096 2.58738 2.59467 2.61031 2.61562 2.62490 2.62646 2.65245 2.67138 2.68272 2.69044 2.70242 2.72059 2.73846 2.77225 2.78193 2.79232 2.80334 2.81845 2.83659 2.84396 2.86923 2.89017 2.90179 2.92275 2.92870 2.94823 2.95656 2.98691 3.00530 3.01319 3.03583 3.07049 3.09099 3.10404 3.12654 3.12771 3.15484 3.16250 3.21584 3.24345 3.24446 3.25674 3.27843 3.29817 3.32332 3.34668 3.35476 3.37509 3.40590 3.42576 3.45130 3.51350 3.54311 3.61374 3.62150 3.66895 3.68537 3.79277 3.82281 3.83081 3.84182 3.84992 3.85784 3.92959 3.97705 3.99089 4.03303 4.06711 4.07649 4.11370 4.12334 4.16108 4.17260 4.20062 4.26819 4.29836 4.38944 4.70166 4.99009 5.04083 5.07960 5.10428 5.17329 5.36515 5.37229 5.42127 5.52336 5.80938 5.81376 5.90452 23.59181 23.77387 23.81140 23.85893 23.86573 23.91209 23.92409 23.96351 23.99874 24.00248 24.00701 24.16638 24.23018 49.98580 49.99273 50.04801 50.11495 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 0.323516 -0.152711 -0.016764 -0.074443 0.039703 -0.375442 -0.213240 -0.142691 -0.356738 -0.183413 0.152333 -0.311361 0.461192 0.209263 0.182192 0.204868 0.229425 -0.326408 0.214549 0.215773 -0.357863 0.170242 0.174199 0.168813 0.218785 0.278207 -0.294103 -0.225618 0.191712 0.196448 0.194312 0.205263 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 0.323516 0.056552 0.188498 0.107750 0.039703 -0.097235 0.221053 -0.142691 -0.356738 0.246908 0.371118 -0.311361 0.461192 0.186846 -0.357863 -0.294103 0.356854 1.00000 4.42359092e+00 1.80453190e+00 8.14332575e-01 2.32845944e+02 -1.29754388e+01 2.03741463e+02 1.21909573e+01 1.99790298e-02 1.39734174e+02 -28.4533 -17.6872 -11.9858 -0.0005 0.0006 0.0006 41.7174 53.8339 105.0598 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 40.4671 51.1834 104.6813 140.8186 157.6324 186.9055 192.9346 224.8512 232.1656 254.3196 270.2483 287.1947 300.4798 324.7846 369.8388 405.6235 447.0301 466.4115 527.0735 551.6152 583.3369 609.3840 619.2266 649.2319 707.5422 754.0337 764.7772 788.3386 813.1926 835.0860 854.9606 871.5696 910.1234 935.9213 949.1644 966.7175 981.6489 987.0175 1016.7198 1036.3804 1060.0369 1063.3594 1103.3774 1114.6918 1144.7112 1156.7190 1183.0756 1186.0953 1198.9395 1207.1249 1216.7287 1222.3540 1234.6314 1278.6504 1311.5297 1324.6861 1334.6157 1375.8848 1383.7530 1398.9686 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