Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 332.22499999999985 1 1 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0007,-.0017,.4363;.0029,-1.2496,-.2674;.5878,-1.3919,-1.5591;-.5735,-2.4248,.2938;.5951,-2.5899,-2.2315;1.1051,-.5465,-1.9999;-.5933,-3.6233,-.3788;-1.0728,-2.3607,1.2543;-.0014,-3.7604,-1.6711;1.1168,-2.6407,-3.1783;-1.1142,-4.4558,.0756;-.0002,-.007,1.9042;-.7879,.9096,2.6339;.7832,-.9316,2.6276;-.796,.8908,4.0228;-1.4213,1.6104,2.0996;.7847,-.9279,4.0172;1.4135,-1.6317,2.0889;-.0051,-.0207,4.741;-1.4295,1.5896,4.5626;1.4099,-1.6376,4.5523;-.0073,1.2518,-.2585;.5657,2.4256,.3108;-.6039,1.4034,-1.5423;.5743,3.6299,-.35;1.0637,2.3573,1.2718;-.6229,2.6089,-2.2033;-1.1264,.5616,-1.984;-.0174,3.7737,-1.6419;-1.1609,2.6699,-3.1401;1.0828,4.4636,.1163;.0146,-.0054,6.2481;.7598,.7128,6.6152;-.9551,.2954,6.6574;.2765,-.9864,6.6566;.0031,4.9917,-2.3272;-.5286,5.0442,-3.4404;.5516,5.9568,-1.7862;.0148,-4.9793,-2.3408;.5196,-5.0199,-3.467;-.476,-5.9619,-1.7766; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-160067.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4327 1.4679 1.4332 1.4251 1.4241 1.3738 1.0847 1.3745 1.0845 1.4283 1.0822 1.428 1.082 1.3909 1.4117 1.4113 1.3891 1.0852 1.3896 1.0852 1.4043 1.0868 1.4038 1.0868 1.5074 1.4249 1.4238 1.3737 1.0845 1.375 1.0848 1.4282 1.0821 1.4278 1.082 1.3977 1.0981 1.0947 1.0944 1.2348 1.2348 1.2348 1.2348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 119.2115 121.5807 119.2077 122.2219 121.6135 116.1631 122.1965 119.0955 118.5712 122.1786 119.1167 118.5754 121.3615 118.1477 120.4003 121.3703 118.1858 120.377 116.7104 121.6311 121.6485 120.9494 121.0032 118.0469 120.7469 119.3711 119.8416 120.7532 119.3852 119.8351 121.1204 119.4303 119.4483 121.1147 119.4218 119.4633 118.2048 120.8043 120.98 121.6673 122.1537 116.1707 122.1802 119.1264 118.5947 122.181 119.1018 118.5551 121.3832 118.1051 120.457 121.3596 118.1911 120.356 116.695 121.6793 121.6243 110.469 111.4101 111.5456 107.249 107.4031 108.5812 118.2114 118.2113 123.5772 118.2114 118.2113 123.5772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -150.9753 28.5793 29.141 -151.3043 -139.5769 40.1728 40.3096 -139.9408 -151.6095 29.4821 28.5069 -150.4016 179.7654 4.079 0.1879 -175.4984 179.0634 3.2574 -1.3564 -177.1623 0.7012 -175.8516 176.4093 -0.1435 1.639 -175.3963 177.4667 0.4314 -0.4604 -179.3314 176.0155 -2.8556 -0.6916 178.1792 176.2794 -4.8498 -2.6162 177.3612 178.5685 -1.4542 179.26 1.5743 -0.4969 -178.1826 179.6927 1.5694 -0.5506 -178.6738 1.1835 -178.4584 178.8583 -0.7835 0.936 -178.8963 179.0509 -0.7815 -0.796 178.0125 178.8458 -2.3457 -0.2603 -179.0665 179.572 0.7658 -86.4051 32.6943 154.2142 92.3701 -148.5305 -27.0106 179.4931 3.158 -1.5366 -177.8717 179.3018 3.9994 0.337 -174.9654 1.1694 -176.1541 177.5232 0.1998 1.2329 -175.2663 176.5599 0.0607 0.4131 -179.1542 177.6742 -1.8931 -1.5957 177.9719 174.8285 -5.6039 -179.9561 0.0212 0.4978 -179.5248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 246 0.10000e-02 0.10000e-05 F 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 420 RedAO= T EigKep= 4.05D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00671 0.01157 0.01486 0.01685 0.01694 0.01720 0.01723 0.01727 0.01740 0.01753 0.01776 0.01862 0.01888 0.01953 0.01972 0.01974 0.02004 0.02060 0.02076 0.02087 0.02089 0.02093 0.02112 0.02115 0.02145 0.02154 0.02157 0.02181 0.02196 0.02365 0.02528 0.02588 0.05208 0.06986 0.07385 0.10971 0.11031 0.15334 0.15824 0.15969 0.15979 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16009 0.16043 0.16050 0.16096 0.16283 0.18218 0.21494 0.21981 0.22005 0.22015 0.22993 0.23163 0.23887 0.24152 0.24868 0.24992 0.24995 0.25000 0.25000 0.25005 0.25012 0.25065 0.25281 0.26428 0.29583 0.31779 0.33895 0.34272 0.34303 0.34379 0.35154 0.35188 0.35221 0.35412 0.35432 0.35439 0.35476 0.35591 0.35725 0.35737 0.35746 0.35759 0.36472 0.37925 0.38905 0.39916 0.39997 0.40710 0.41055 0.41466 0.41539 0.41634 0.42431 0.42669 0.43988 0.44769 0.45429 0.45954 0.46360 0.47382 0.47441 0.47718 0.48406 0.50193 0.51046 0.86367 0.89100 0.89103 0.89171 -3.54696707e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A64 A65 A66 A67 A68 A69 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 D93 D94 D95 D96 D97 D98 2.75813 2.69221 2.75828 2.67364 2.67356 2.62205 2.04830 2.62333 2.04822 2.63497 2.04528 2.63344 2.04532 2.79651 2.69979 2.69943 2.60607 2.04809 2.60678 2.04809 2.66711 2.05127 2.66618 2.05128 2.83272 2.67354 2.67361 2.62327 2.04818 2.62210 2.04824 2.63346 2.04532 2.63492 2.04528 2.79649 2.07692 2.06743 2.06621 2.32196 2.32212 2.32197 2.32211 2.10966 2.06413 2.10939 2.09803 2.10316 2.08188 2.10240 2.09399 2.08585 2.10269 2.09203 2.08730 2.06846 2.11863 2.09609 2.06805 2.11791 2.09721 2.14246 2.07010 2.07062 2.11241 2.11214 2.05863 2.10480 2.08734 2.08872 2.10508 2.08750 2.08864 2.11267 2.08786 2.08258 2.11242 2.08766 2.08306 2.07237 2.10318 2.10742 2.10314 2.09816 2.08179 2.10278 2.09194 2.08732 2.10245 2.09406 2.08574 2.06805 2.11795 2.09717 2.06847 2.11861 2.09610 2.14242 2.07064 2.07012 1.91045 1.94560 1.95072 1.87083 1.87574 1.90748 2.05129 2.05146 2.18044 2.05130 2.05146 2.18043 -2.48989 0.66736 0.65124 -2.47470 -2.67421 0.46596 0.46786 -2.67515 -2.47539 0.65072 0.66573 -2.49135 3.13389 0.03925 -0.02316 -3.11781 3.12503 0.03553 -0.00105 -3.09056 0.02825 -3.11428 3.12311 -0.01942 0.01902 -3.11601 3.10866 -0.02636 -0.00981 3.12720 3.13270 -0.01347 -0.01388 3.13228 3.12122 -0.01579 0.01137 -3.13106 -3.13461 0.00615 3.12741 0.05920 -0.01281 -3.08102 3.13110 0.05712 -0.01186 -3.08584 0.02693 -3.10132 3.09508 -0.03316 0.02263 -3.10836 3.09657 -0.03442 -0.01623 3.10324 3.11206 -0.05166 -0.00876 -3.12817 3.12226 0.00285 -1.49817 0.56855 2.70902 1.62085 -2.59562 -0.45515 3.12557 0.03569 -0.00068 -3.09056 3.13355 0.03875 -0.02334 -3.11814 0.01875 -3.11621 3.10877 -0.02619 0.02813 -3.11433 3.12315 -0.01930 -0.01392 3.13230 3.12113 -0.01584 -0.00958 3.12738 3.13286 -0.01336 -3.13587 0.00483 0.01016 -3.13233 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00011 0.00008 -0.00006 -0.00008 -0.00020 -0.00022 -0.00006 -0.00003 0.00008 0.00010 -0.00003 -0.00007 0.00000 -0.00004 0.00003 -0.00004 0.00000 -0.00007 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00006 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00007 0.00009 0.00007 -0.00001 0.00004 0.00000 0.00005 0.00001 0.00008 -0.00001 0.00006 0.00000 -0.00001 -0.00006 -0.00006 0.00002 0.00001 -0.00005 -0.00006 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00022 0.00021 0.00020 0.00021 0.00020 0.00020 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 -0.00004 0.00005 -0.00002 0.00002 0.00001 0.00005 0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 -0.00018 0.00020 0.00017 0.00016 0.00017 -0.00020 -0.00019 -0.00022 -0.00020 0.00013 0.00015 -0.00004 -0.00004 -0.00001 -0.00001 0.00006 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00038 -0.00039 -0.00038 -0.00039 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00001 0.00007 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00012 0.00012 0.00011 0.00012 0.00012 0.00011 -0.00002 -0.00003 -0.00004 -0.00005 0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00009 -0.00010 -0.00010 2.75812 2.69221 2.75826 2.67365 2.67356 2.62205 2.04830 2.62333 2.04822 2.63496 2.04528 2.63343 2.04532 2.79652 2.69979 2.69943 2.60608 2.04810 2.60679 2.04809 2.66711 2.05127 2.66618 2.05128 2.83273 2.67354 2.67362 2.62326 2.04818 2.62209 2.04824 2.63345 2.04532 2.63491 2.04528 2.79650 2.07692 2.06743 2.06621 2.32196 2.32211 2.32196 2.32210 2.10967 2.06414 2.10937 2.09804 2.10317 2.08187 2.10240 2.09399 2.08584 2.10270 2.09203 2.08730 2.06847 2.11861 2.09610 2.06805 2.11790 2.09722 2.14246 2.07010 2.07062 2.11239 2.11217 2.05863 2.10481 2.08733 2.08872 2.10508 2.08750 2.08863 2.11267 2.08786 2.08258 2.11243 2.08765 2.08306 2.07236 2.10318 2.10743 2.10315 2.09815 2.08178 2.10278 2.09194 2.08732 2.10245 2.09406 2.08574 2.06805 2.11794 2.09718 2.06847 2.11859 2.09612 2.14242 2.07063 2.07012 1.91045 1.94560 1.95072 1.87082 1.87575 1.90748 2.05129 2.05146 2.18044 2.05130 2.05145 2.18044 -2.49003 0.66718 0.65144 -2.47453 -2.67405 0.46614 0.46766 -2.67533 -2.47561 0.65051 0.66587 -2.49120 3.13385 0.03921 -0.02317 -3.11781 3.12508 0.03552 -0.00103 -3.09059 0.02824 -3.11428 3.12310 -0.01942 0.01899 -3.11602 3.10870 -0.02632 -0.00982 3.12720 3.13270 -0.01347 -0.01387 3.13230 3.12123 -0.01579 0.01099 -3.13145 -3.13499 0.00576 3.12743 0.05922 -0.01280 -3.08101 3.13108 0.05718 -0.01187 -3.08577 0.02692 -3.10134 3.09506 -0.03319 0.02265 -3.10834 3.09651 -0.03448 -0.01621 3.10325 3.11208 -0.05164 -0.00878 -3.12818 3.12224 0.00284 -1.49805 0.56867 2.70913 1.62096 -2.59551 -0.45504 3.12555 0.03566 -0.00072 -3.09061 3.13358 0.03872 -0.02329 -3.11815 0.01877 -3.11619 3.10879 -0.02617 0.02810 -3.11435 3.12318 -0.01927 -0.01392 3.13229 3.12113 -0.01585 -0.00958 3.12739 3.13286 -0.01335 -3.13596 0.00474 0.01006 -3.13243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001122 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.255047e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4595 1.4247 1.4596 1.4148 1.4148 1.3875 1.0839 1.3882 1.0839 1.3944 1.0823 1.3936 1.0823 1.4798 1.4287 1.4285 1.3791 1.0838 1.3794 1.0838 1.4114 1.0855 1.4109 1.0855 1.499 1.4148 1.4148 1.3882 1.0838 1.3876 1.0839 1.3936 1.0823 1.3943 1.0823 1.4798 1.0991 1.094 1.0934 1.2287 1.2288 1.2287 1.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8748 118.2662 120.859 120.2084 120.5025 119.2831 120.4587 119.977 119.5101 120.4752 119.8645 119.5935 118.5143 121.3886 120.0971 118.4906 121.3473 120.161 122.7537 118.6078 118.638 121.0322 121.0168 117.951 120.5964 119.5956 119.675 120.612 119.605 119.6702 121.047 119.6257 119.323 121.0328 119.614 119.3504 118.738 120.5032 120.7465 120.5009 120.2156 119.2777 120.4803 119.8593 119.5946 120.4612 119.9806 119.5043 118.4903 121.3496 120.159 118.5147 121.3874 120.0979 122.7517 118.6387 118.6092 109.4605 111.4746 111.768 107.1904 107.4723 109.2907 117.5301 117.5401 124.9297 117.531 117.5397 124.9293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 -142.66 38.2368 37.3131 -141.7901 -153.2211 26.6978 26.8065 -153.2746 -141.8293 37.2833 38.1438 -142.7436 179.5588 2.2487 -1.3271 -178.6371 179.051 2.0356 -0.0604 -177.0759 1.6183 -178.4351 178.9409 -1.1125 1.0898 -178.5339 178.1133 -1.5105 -0.5623 179.1756 179.4904 -0.7717 -0.7955 179.4667 178.8328 -0.9049 0.6515 -179.3966 -179.5997 0.3522 179.1876 3.3918 -0.7337 -176.5295 179.3991 3.273 -0.6796 -176.8057 1.5427 -177.6925 177.3351 -1.9 1.2968 -178.0958 177.4203 -1.9723 -0.9297 177.8025 178.3078 -2.96 -0.5018 -179.2308 178.8924 0.1634 -85.8389 32.5753 155.2152 92.8676 -148.7182 -26.0783 179.0821 2.0447 -0.0388 -177.0762 179.5393 2.2204 -1.3372 -178.6562 1.0743 -178.5459 178.1195 -1.5007 1.6116 -178.4377 178.9432 -1.1061 -0.7976 179.4678 178.8273 -0.9073 -0.549 179.1858 179.4997 -0.7656 -179.672 0.2765 0.5822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0417590907 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999985 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0.000000 6.370938 7.010332 6.767350 8.171569 7.739170 6.061975 8.982498 8.560859 8.769988 7.873897 9.912838 7.343664 7.237865 8.686021 8.445362 6.376930 9.700836 9.008129 9.620567 8.615241 10.699137 4.939766 4.708844 4.105105 3.566988 5.666215 2.718784 4.761284 2.319614 2.399820 3.889968 10.924022 11.099470 11.052074 11.774221 1.228730 0.000000 6.373039 7.317427 7.201219 8.594015 8.371460 6.380926 9.591077 8.904013 9.469017 8.568765 10.570365 7.057721 6.761547 8.342700 7.791153 5.950239 9.176247 8.774272 8.955307 7.863139 10.159046 4.940631 4.106133 4.709359 2.719205 4.763827 3.567601 5.665956 2.319805 3.889204 2.401542 10.124985 10.099084 10.275892 11.056913 1.228815 2.179173 0.000000 5.709956 4.250440 3.740185 3.740320 2.471887 4.610076 2.471585 4.611084 1.479849 2.670481 2.671448 6.560584 7.886573 6.391003 8.832174 8.260787 7.547531 5.560091 8.710073 9.825303 7.708121 6.524224 7.758666 6.374962 8.688692 8.107569 7.487417 5.617370 8.546914 7.694500 9.651196 9.994486 10.603425 10.643899 9.921256 9.778275 9.900759 10.734752 0.000000 6.370799 4.939725 4.105104 4.708885 2.718806 4.761383 3.566990 5.666268 2.319638 2.399818 3.889993 7.343711 8.686149 7.237164 9.699642 9.007740 8.444048 6.374923 9.619578 10.696943 8.611812 7.010191 8.171793 6.766998 8.983055 8.561195 7.739131 6.061039 8.770441 7.873642 9.913655 10.935398 11.474162 11.621562 10.900332 9.901480 9.965142 10.848825 1.228734 0.000000 6.372923 4.940576 4.709344 4.106155 3.567609 5.666019 2.719190 4.763834 2.319803 3.889186 2.401549 7.058546 8.342999 6.762193 9.174977 8.772841 7.790605 5.948971 8.955332 10.155319 7.859317 7.316869 8.593965 7.199871 9.590927 8.904458 8.370092 6.378884 9.468294 8.566840 10.570549 10.148742 10.838036 10.761968 9.968573 10.733998 10.847259 11.709451 1.228806 2.179164 0.000000 0.1942216 0.1338114 0.0823071 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 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. NBasis= 420 RedAO= T EigKep= 4.07D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 -3.07818000e-02 2.37919670e-02 3.83332460e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 7 8 8 7 8 8 0.000245440 0.000063712 0.027999010 0.003965015 -0.020477484 -0.013179383 -0.000159779 0.011756577 0.010035043 -0.000815941 0.014941221 0.005286586 -0.000544297 -0.025849239 -0.005139140 0.000021910 -0.000939644 -0.000620015 0.001108135 -0.017602073 -0.019800087 -0.000130513 -0.000408108 -0.000553337 0.000305349 0.074769781 0.042174748 -0.002304903 -0.003488625 -0.001883840 0.002574118 -0.003591835 -0.001613836 -0.000099519 0.000161451 -0.017377240 -0.002510819 0.009115564 0.005935486 0.002451475 -0.009300316 0.006017122 -0.003239860 0.003041311 -0.005921522 -0.000432032 -0.000244075 0.000750373 0.003321958 -0.003026696 -0.006085535 0.000506696 0.000248142 0.000746362 0.000520404 0.000687569 0.004984052 0.000011892 -0.000606101 -0.000730580 0.000015391 0.000685071 -0.000664377 -0.003697754 0.020593664 -0.012056188 -0.000279830 -0.015715017 0.005693524 -0.000783641 -0.010741527 0.009183357 -0.001128275 0.018694511 -0.020007149 0.000259509 0.000349293 -0.000608392 0.000637082 0.025504408 -0.004628829 0.000096731 0.000978411 -0.000697928 0.000097389 -0.071015985 0.039570311 0.002806931 0.003203638 -0.002450422 -0.001899109 0.003428644 -0.002177153 -0.001473374 -0.001460057 -0.001627428 0.000283749 0.000283373 -0.000993962 0.000300332 0.000301612 -0.000540052 0.000367592 0.000214754 -0.000557036 -0.000256123 0.037595893 -0.020532360 -0.000779372 -0.003208166 0.000232796 0.000832560 -0.001884417 0.002636119 -0.000199360 -0.040802450 -0.022885115 0.001023237 0.002728063 -0.000484711 -0.001018397 0.001015150 0.002570729 0.074769781 0.014143912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.22260085589 -1181.22260303669 -0.000002180802 -1181.22260305426 -0.000000017569 -1181.22260307361 -0.000000019348 -1181.22260307679 -0.000000003182 -1181.22260307723 -0.000000000435 -1181.22260307722 0.000000000011 -1181.22260307732 -0.000000000101 -1181.22260308 8 1.170187824403e+03 -6.910510998698e+03 2.465377412642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3946325387. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 1593910482 LenX= 1593910482 LenY= 1593733641 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT38007.900S 2024-05-22T11:15:28.000 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 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.083961 0.098954 -0.165955 -0.156514 -0.133743 0.208017 -0.133674 0.206990 0.338284 0.215647 0.215422 0.050523 -0.150246 -0.150299 -0.172421 0.190835 -0.173760 0.190909 0.192721 0.180847 0.180900 0.098690 -0.156132 -0.165872 -0.134003 0.206645 -0.134733 0.208050 0.336603 0.215511 0.215093 -0.536729 0.202816 0.189210 0.187533 0.359535 -0.391526 -0.391567 0.358569 -0.392487 -0.392606 1.00000 -14.61020 -10.32213 -10.30223 -10.30221 -10.27949 -10.27948 -10.27493 -10.27451 -10.26586 -10.26583 -10.26534 -10.26533 -10.26339 -10.26316 -10.25997 -10.25997 -10.25973 -10.25972 -10.24615 -10.24605 -10.22085 -1.26263 -1.26262 -1.09013 -1.09012 -0.95579 -0.93408 -0.92468 -0.89197 -0.85082 -0.83938 -0.81866 -0.81774 -0.80965 -0.79385 -0.74653 -0.74233 -0.68913 -0.68132 -0.67867 -0.66561 -0.64392 -0.64036 -0.62033 -0.60007 -0.59613 -0.57390 -0.56818 -0.56813 -0.56370 -0.55004 -0.54874 -0.52178 -0.52122 -0.51686 -0.51323 -0.50736 -0.50413 -0.49099 -0.48999 -0.48316 -0.48244 -0.46244 -0.45522 -0.44257 -0.43553 -0.43231 -0.42517 -0.41564 -0.41387 -0.41289 -0.40348 -0.39280 -0.35777 -0.34699 -0.34689 -0.34536 -0.34525 -0.32898 -0.32862 -0.32694 -0.32307 -0.31701 -0.31229 -0.30588 -0.18794 -0.12900 -0.11451 -0.07648 -0.06455 -0.05730 -0.05676 -0.04614 -0.00088 0.05258 0.05477 0.06515 0.08264 0.09068 0.09461 0.09650 0.10384 0.10472 0.11930 0.12199 0.12519 0.13704 0.14289 0.14777 0.14900 0.15721 0.15773 0.16037 0.16564 0.18409 0.19113 0.19555 0.21857 0.22834 0.23351 0.23578 0.23588 0.23719 0.23740 0.25594 0.27614 0.28391 0.28730 0.29445 0.31716 0.33321 0.34405 0.34906 0.35847 0.42393 0.43984 0.44107 0.44869 0.44929 0.45705 0.45813 0.46192 0.47162 0.47240 0.47347 0.47907 0.48368 0.49996 0.50888 0.50965 0.51697 0.51855 0.52609 0.52805 0.53228 0.53293 0.53482 0.54350 0.54608 0.55139 0.55442 0.56176 0.56554 0.56829 0.58410 0.58775 0.59543 0.59839 0.60431 0.60792 0.61094 0.63323 0.64539 0.66499 0.66908 0.67020 0.68668 0.68718 0.68972 0.70462 0.72933 0.73078 0.73629 0.73897 0.74576 0.74694 0.76196 0.76837 0.77461 0.77745 0.77958 0.79497 0.79737 0.80444 0.80854 0.81909 0.82112 0.82698 0.83032 0.83101 0.84612 0.84939 0.85537 0.87766 0.88809 0.88958 0.90941 0.91122 0.91356 0.91806 0.92864 0.94091 0.94247 0.94433 0.94682 0.95298 0.95572 0.96566 0.97046 0.98033 0.98566 1.01047 1.01603 1.02843 1.03128 1.06101 1.06282 1.08623 1.08897 1.09079 1.10015 1.10185 1.11433 1.11726 1.13874 1.14256 1.16585 1.19196 1.19341 1.20064 1.20208 1.20454 1.24239 1.24246 1.25528 1.28306 1.28634 1.30988 1.32567 1.33730 1.35429 1.35545 1.35920 1.36661 1.37241 1.37314 1.38592 1.38614 1.40237 1.40611 1.41068 1.41494 1.43395 1.43684 1.44524 1.44858 1.45571 1.45995 1.48226 1.49197 1.50284 1.56807 1.58678 1.62527 1.65375 1.65935 1.67089 1.67235 1.68000 1.69332 1.70891 1.71347 1.73107 1.73694 1.73992 1.76903 1.76959 1.77043 1.77264 1.78218 1.79327 1.80321 1.80911 1.82261 1.83782 1.85527 1.85602 1.86367 1.87076 1.87471 1.88484 1.90418 1.90617 1.91205 1.91293 1.92176 1.93775 1.94154 1.97182 1.99238 1.99444 2.02971 2.03428 2.04885 2.05050 2.06504 2.06969 2.08903 2.09454 2.09570 2.09754 2.10060 2.10533 2.10895 2.11223 2.11943 2.14565 2.15497 2.16422 2.17103 2.19945 2.21871 2.22271 2.22712 2.24172 2.24607 2.26190 2.27612 2.30043 2.32492 2.32889 2.34001 2.34244 2.38048 2.41359 2.42405 2.43212 2.43971 2.44496 2.46993 2.47253 2.53184 2.53280 2.54556 2.55746 2.57067 2.57393 2.57960 2.59461 2.64450 2.66045 2.66563 2.66580 2.67546 2.69899 2.71299 2.72047 2.75014 2.76025 2.76784 2.79736 2.82322 2.82538 2.84954 2.85927 2.86392 2.86502 2.86952 2.87038 2.92021 3.01768 3.02516 3.03281 3.09665 3.15921 3.16025 3.33811 3.36750 3.37720 3.68856 3.69270 3.85735 3.86041 3.94101 3.94345 4.03448 4.04371 4.04904 4.06241 4.06643 4.07279 4.09883 4.13272 4.13426 4.16996 4.21843 4.27419 4.28209 4.29803 4.34419 4.34712 4.45146 4.63109 4.64352 4.72777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.077544 0.072655 -0.161335 -0.166840 -0.141468 0.202613 -0.141438 0.204056 0.301384 0.217256 0.216869 0.082562 -0.146381 -0.146193 -0.168411 0.199956 -0.169973 0.200087 0.195247 0.186307 0.186704 0.072765 -0.166775 -0.161390 -0.141455 0.203804 -0.141485 0.202612 0.301349 0.217271 0.216805 -0.538816 0.208932 0.194435 0.192439 0.395651 -0.387923 -0.388595 0.395664 -0.387926 -0.388562 1.00000 2.18547842e-02 7.00677670e-03 4.56974745e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0555 0.0178 11.6151 11.6153 -137.9925 -171.9820 -99.3082 0.2543 0.4739 0.1889 -1.5649 -35.5545 37.1194 0.2543 0.4739 0.1889 1.5277 -2.6208 290.3329 0.7886 0.7837 -10.2008 3.4821 3.0192 182.7101 -15.1113 -449.0342 -10406.6534 -4922.8439 88.6452 -1.2616 75.5742 -12.9793 17.9223 2.0089 -1438.0732 -1102.1813 -2921.0923 2.9771 -0.2379 33.3929 0 -1181.2226031 4.892E-9 4.083E-6 -1.16349,-26.4338837,27.5973737,0.1890433,0.3523157,0.1404759 C01 [X(C20H15N2O4)] 0.0285439 0.0064946 4.5877585 0.000030304 0.000004561 0.000001652 -0.000012266 0.000001307 0.000000567 0.000002900 -0.000000216 -0.000004675 -0.000001099 -0.000000429 -0.000005180 -0.000000753 -0.000006275 0.000003934 -0.000000526 -0.000000312 -0.000000213 0.000006215 -0.000001138 -0.000004526 0.000002636 -0.000001433 0.000001039 0.000002691 0.000004755 0.000003398 0.000002787 0.000002471 -0.000000062 0.000002080 -0.000000546 0.000000968 -0.000007619 -0.000002444 -0.000004278 0.000001339 -0.000000942 -0.000003651 -0.000004669 -0.000002286 -0.000002244 0.000000357 0.000000458 -0.000000059 -0.000001830 0.000000715 -0.000002988 -0.000000911 0.000003162 0.000004395 0.000004043 0.000002496 0.000001480 0.000001957 -0.000004419 0.000001511 0.000000010 -0.000000610 0.000000056 0.000001164 0.000001107 -0.000000300 -0.000007071 -0.000003371 0.000007255 -0.000003450 0.000003447 -0.000000012 -0.000006220 0.000001217 0.000000188 -0.000004229 -0.000001394 -0.000004655 -0.000002848 0.000001164 0.000001064 0.000001817 0.000004549 0.000002569 0.000000900 -0.000001606 -0.000001004 -0.000002104 -0.000003032 -0.000000137 -0.000002008 -0.000002821 -0.000000092 -0.000001782 0.000000140 0.000000968 0.000001564 -0.000000456 0.000000537 -0.000002156 0.000002132 0.000000296 -0.000001257 -0.000001361 0.000000358 0.000001270 0.000000403 0.000000105 -0.000004855 -0.000000093 0.000001904 0.000000519 0.000001472 0.000001987 -0.000006673 -0.000002650 -0.000002666 0.000002110 -0.000002667 -0.000002275 0.000001280 0.000001817 0.000002588 0.000006384 0.000003128 0.000000200 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0054,-.0026,.5226;.0348,-1.2523,-.2303;.7801,-1.3371,-1.4299;-.6843,-2.3849,.2191;.8293,-2.5251,-2.1449;1.3529,-.4833,-1.773;-.6615,-3.5673,-.5078;-1.2964,-2.3166,1.111;.102,-3.617,-1.6725;1.4148,-2.614,-3.0509;-1.2251,-4.4348,-.1896;-.006,-.0071,1.9473;-.5923,1.0654,2.6869;.5782,-1.0851,2.6802;-.6027,1.0438,4.0658;-1.0928,1.8689,2.159;.5839,-1.075,4.0596;1.0762,-1.8869,2.1476;-.0086,-.0175,4.7817;-1.0856,1.8485,4.6114;1.0596,-1.8873,4.6;-.0443,1.2521,-.2221;.6734,2.3818,.2364;-.787,1.3447,-1.4227;.6514,3.5693,-.4823;1.2836,2.3077,1.1291;-.8352,2.5377,-2.1298;-1.3586,.493,-1.7731;-.1097,3.6266,-1.6482;-1.4188,2.6324,-3.0363;1.2138,4.4349,-.1569;.0163,-.0044,6.2804;.8936,.5595,6.6272;-.8689,.4898,6.6914;.0908,-1.014,6.6935;-.145,4.8945,-2.4105;-.8273,4.9243,-3.4319;.5094,5.8384,-1.9738;.1381,-4.8796,-2.4436;.8237,-4.9031,-3.463;-.5189,-5.8257,-2.0156; Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 0 0 0 0 0 0 0 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0054,-.0026,.5226;.0348,-1.2523,-.2303;.7801,-1.3371,-1.4299;-.6843,-2.3849,.2191;.8293,-2.5251,-2.1449;1.3529,-.4833,-1.773;-.6615,-3.5673,-.5078;-1.2964,-2.3166,1.111;.102,-3.617,-1.6725;1.4148,-2.614,-3.0509;-1.2251,-4.4348,-.1896;-.006,-.0071,1.9473;-.5923,1.0654,2.6869;.5782,-1.0851,2.6802;-.6027,1.0438,4.0658;-1.0928,1.8689,2.159;.5839,-1.075,4.0596;1.0762,-1.8869,2.1476;-.0086,-.0175,4.7817;-1.0856,1.8485,4.6114;1.0596,-1.8873,4.6001;-.0443,1.2521,-.2221;.6734,2.3818,.2364;-.787,1.3447,-1.4227;.6514,3.5693,-.4823;1.2836,2.3077,1.1291;-.8352,2.5377,-2.1298;-1.3586,.493,-1.7731;-.1097,3.6266,-1.6482;-1.4188,2.6324,-3.0363;1.2138,4.4349,-.1569;.0163,-.0044,6.2804;.8936,.5595,6.6272;-.8689,.4898,6.6914;.0908,-1.014,6.6935;-.145,4.8945,-2.4105;-.8273,4.9243,-3.4319;.5094,5.8384,-1.9738;.1381,-4.8796,-2.4436;.8237,-4.9031,-3.463;-.5189,-5.8257,-2.0156; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-160068.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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4595 1.4247 1.4596 1.4148 1.4148 1.3875 1.0839 1.3882 1.0839 1.3944 1.0823 1.3936 1.0823 1.4798 1.4287 1.4285 1.3791 1.0838 1.3794 1.0838 1.4114 1.0855 1.4109 1.0855 1.499 1.4148 1.4148 1.3882 1.0838 1.3876 1.0839 1.3936 1.0823 1.3943 1.0823 1.4798 1.0991 1.094 1.0934 1.2287 1.2288 1.2287 1.2288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8748 118.2662 120.859 120.2084 120.5025 119.2831 120.4587 119.977 119.5101 120.4752 119.8645 119.5935 118.5143 121.3886 120.0971 118.4906 121.3473 120.161 122.7537 118.6078 118.638 121.0322 121.0168 117.951 120.5964 119.5956 119.675 120.612 119.605 119.6702 121.047 119.6257 119.323 121.0328 119.614 119.3504 118.738 120.5032 120.7465 120.5009 120.2156 119.2777 120.4803 119.8593 119.5946 120.4612 119.9806 119.5043 118.4903 121.3496 120.159 118.5147 121.3874 120.0979 122.7517 118.6387 118.6092 109.4605 111.4746 111.768 107.1904 107.4723 109.2907 117.5301 117.5401 124.9297 117.531 117.5397 124.9293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -142.66 38.2368 37.3131 -141.7901 -153.2211 26.6978 26.8065 -153.2746 -141.8293 37.2833 38.1438 -142.7436 179.5588 2.2487 -1.3271 -178.6371 179.051 2.0356 -0.0604 -177.0759 1.6183 -178.4351 178.9409 -1.1125 1.0898 -178.5339 178.1133 -1.5105 -0.5623 179.1756 179.4904 -0.7717 -0.7955 179.4667 178.8328 -0.9049 0.6515 -179.3966 -179.5997 0.3522 179.1876 3.3918 -0.7337 -176.5295 179.3991 3.273 -0.6796 -176.8057 1.5427 -177.6925 177.3351 -1.9 1.2968 -178.0958 177.4203 -1.9723 -0.9297 177.8025 178.3078 -2.96 -0.5018 -179.2308 178.8924 0.1634 -85.8389 32.5753 155.2152 92.8676 -148.7182 -26.0783 179.0821 2.0447 -0.0388 -177.0762 179.5393 2.2204 -1.3372 -178.6562 1.0743 -178.5459 178.1195 -1.5007 1.6116 -178.4377 178.9432 -1.1061 -0.7976 179.4678 178.8273 -0.9073 -0.549 179.1858 179.4997 -0.7656 -179.672 0.2765 0.5822 -179.4693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00002 0.00164 0.00178 0.01059 0.01225 0.01278 0.01415 0.01450 0.01536 0.01623 0.01812 0.01818 0.01843 0.01866 0.02053 0.02071 0.02121 0.02237 0.02246 0.02294 0.02300 0.02348 0.02409 0.02498 0.02621 0.02629 0.02684 0.02708 0.02718 0.02736 0.02770 0.02779 0.03091 0.05209 0.05540 0.05924 0.11009 0.11020 0.11315 0.11327 0.11797 0.11834 0.12096 0.12290 0.12313 0.12356 0.12384 0.12649 0.13031 0.13074 0.13261 0.14295 0.15334 0.17189 0.17253 0.17319 0.17707 0.18005 0.19129 0.19258 0.19377 0.19576 0.19747 0.20147 0.20187 0.20318 0.22913 0.22917 0.23652 0.23774 0.26831 0.27533 0.29182 0.29695 0.31028 0.31714 0.33427 0.34382 0.34469 0.35042 0.35523 0.35750 0.35762 0.36054 0.36406 0.36577 0.36873 0.36967 0.36974 0.37003 0.37045 0.37292 0.37711 0.37932 0.38857 0.38888 0.40088 0.40612 0.42414 0.42897 0.43410 0.43946 0.44262 0.45374 0.46489 0.46896 0.47337 0.47424 0.48138 0.49274 0.51909 0.51927 0.52516 0.60719 0.60723 0.78432 0.78471 Angle between quadratic step and forces= 84.42 degrees. 1 2 3 0.01537759 0.00050355 0.00000039 0.00048768 0.00000063 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A64 A65 A66 A67 A68 A69 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 D93 D94 D95 D96 D97 D98 2.75813 2.69221 2.75828 2.67364 2.67356 2.62205 2.04830 2.62333 2.04822 2.63497 2.04528 2.63344 2.04532 2.79651 2.69979 2.69943 2.60607 2.04809 2.60678 2.04809 2.66711 2.05127 2.66618 2.05128 2.83272 2.67354 2.67361 2.62327 2.04818 2.62210 2.04824 2.63346 2.04532 2.63492 2.04528 2.79649 2.07692 2.06743 2.06621 2.32196 2.32212 2.32197 2.32211 2.10966 2.06413 2.10939 2.09803 2.10316 2.08188 2.10240 2.09399 2.08585 2.10269 2.09203 2.08730 2.06846 2.11863 2.09609 2.06805 2.11791 2.09721 2.14246 2.07010 2.07062 2.11241 2.11214 2.05863 2.10480 2.08734 2.08872 2.10508 2.08750 2.08864 2.11267 2.08786 2.08258 2.11242 2.08766 2.08306 2.07237 2.10318 2.10742 2.10314 2.09816 2.08179 2.10278 2.09194 2.08732 2.10245 2.09406 2.08574 2.06805 2.11795 2.09717 2.06847 2.11861 2.09610 2.14242 2.07064 2.07012 1.91045 1.94560 1.95072 1.87083 1.87574 1.90748 2.05129 2.05146 2.18044 2.05130 2.05146 2.18043 -2.48989 0.66736 0.65124 -2.47470 -2.67421 0.46596 0.46786 -2.67515 -2.47539 0.65072 0.66573 -2.49135 3.13389 0.03925 -0.02316 -3.11781 3.12503 0.03553 -0.00105 -3.09056 0.02825 -3.11428 3.12311 -0.01942 0.01902 -3.11601 3.10866 -0.02636 -0.00981 3.12720 3.13270 -0.01347 -0.01388 3.13228 3.12122 -0.01579 0.01137 -3.13106 -3.13461 0.00615 3.12741 0.05920 -0.01281 -3.08102 3.13110 0.05712 -0.01186 -3.08584 0.02693 -3.10132 3.09508 -0.03316 0.02263 -3.10836 3.09657 -0.03442 -0.01623 3.10324 3.11206 -0.05166 -0.00876 -3.12817 3.12226 0.00285 -1.49817 0.56855 2.70902 1.62085 -2.59562 -0.45515 3.12557 0.03569 -0.00068 -3.09056 3.13355 0.03875 -0.02334 -3.11814 0.01875 -3.11621 3.10877 -0.02619 0.02813 -3.11433 3.12315 -0.01930 -0.01392 3.13230 3.12113 -0.01584 -0.00958 3.12738 3.13286 -0.01336 -3.13587 0.00483 0.01016 -3.13233 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00062 -0.00032 -0.00021 -0.00005 0.00006 0.00029 0.00021 0.00002 -0.00006 0.00004 0.00008 -0.00007 -0.00003 0.00001 -0.00002 0.00009 0.00006 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00018 -0.00019 -0.00015 -0.00016 0.00134 0.00093 0.00029 -0.00012 -0.00163 -0.00098 -0.00059 0.00007 0.00029 -0.00031 0.00069 0.00009 0.00030 0.00089 -0.00035 0.00024 -0.00058 -0.00036 0.00001 0.00024 0.00029 0.00011 -0.00030 -0.00048 0.06879 0.06439 0.06375 0.06899 0.06459 0.06395 -0.00054 -0.00045 -0.00016 -0.00007 0.00056 0.00038 0.00018 0.00000 0.00001 0.00008 -0.00007 0.00000 -0.00007 -0.00015 0.00012 0.00003 0.00011 0.00014 0.00004 0.00007 -0.00008 -0.00011 0.00000 -0.00003 -0.00048 -0.00046 -0.00045 -0.00042 2.75812 2.69220 2.75825 2.67365 2.67356 2.62204 2.04830 2.62334 2.04823 2.63497 2.04528 2.63342 2.04532 2.79651 2.70012 2.69905 2.60562 2.04811 2.60724 2.04808 2.66772 2.05134 2.66553 2.05110 2.83279 2.67355 2.67361 2.62325 2.04817 2.62211 2.04824 2.63345 2.04532 2.63491 2.04528 2.79649 2.07686 2.06818 2.06569 2.32196 2.32212 2.32197 2.32210 2.10958 2.06420 2.10940 2.09806 2.10313 2.08189 2.10239 2.09399 2.08586 2.10269 2.09201 2.08733 2.06847 2.11861 2.09610 2.06804 2.11790 2.09722 2.14247 2.07009 2.07062 2.11268 2.11187 2.05863 2.10474 2.08724 2.08891 2.10510 2.08758 2.08849 2.11273 2.08797 2.08241 2.11244 2.08754 2.08316 2.07231 2.10115 2.10951 2.10306 2.09825 2.08177 2.10279 2.09194 2.08730 2.10245 2.09407 2.08573 2.06805 2.11794 2.09718 2.06847 2.11859 2.09612 2.14242 2.07062 2.07014 1.91082 1.94319 1.95282 1.86827 1.87853 1.90717 2.05130 2.05146 2.18043 2.05130 2.05145 2.18043 -2.48953 0.66743 0.65148 -2.47473 -2.67438 0.46688 0.46781 -2.67412 -2.47552 0.65020 0.66550 -2.49197 3.13357 0.03904 -0.02321 -3.11774 3.12532 0.03574 -0.00104 -3.09062 0.02828 -3.11420 3.12304 -0.01945 0.01904 -3.11602 3.10876 -0.02630 -0.00982 3.12723 3.13266 -0.01348 -0.01391 3.13223 3.12123 -0.01581 0.01119 -3.13125 -3.13476 0.00598 3.12875 0.06013 -0.01251 -3.08114 3.12947 0.05615 -0.01245 -3.08577 0.02722 -3.10162 3.09577 -0.03307 0.02293 -3.10747 3.09622 -0.03418 -0.01681 3.10288 3.11207 -0.05142 -0.00847 -3.12806 3.12196 0.00237 -1.42938 0.63294 2.77277 1.68984 -2.53103 -0.39120 3.12504 0.03524 -0.00083 -3.09063 3.13412 0.03913 -0.02315 -3.11814 0.01876 -3.11613 3.10870 -0.02620 0.02806 -3.11448 3.12326 -0.01927 -0.01381 3.13244 3.12117 -0.01576 -0.00966 3.12727 3.13286 -0.01340 -3.13635 0.00437 0.00971 -3.13275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.126453 0.015380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.686502e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0419980868 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.459539 0.000000 2.491984 1.414828 0.000000 2.495618 1.414789 2.441621 0.000000 3.765059 2.432539 1.387529 2.810597 0.000000 2.710355 2.170044 1.083914 3.425639 2.140500 0.000000 3.768192 2.433293 2.811120 1.388208 2.447213 3.894875 0.000000 2.714253 2.168772 3.424510 1.083873 3.894004 4.324056 2.141965 0.000000 4.230110 2.770591 2.390960 2.390553 1.394368 3.375662 1.393558 3.375604 0.000000 4.648222 3.422618 2.158928 3.892497 1.082314 2.485293 3.418631 4.975962 2.151567 0.000000 4.651815 3.423028 3.892957 2.159134 3.419174 4.976765 1.082338 2.486718 2.151533 4.297819 0.000000 1.424655 2.508781 3.713744 3.016672 4.876932 3.989240 4.374031 2.774519 5.113302 5.813426 5.065280 0.000000 2.483802 3.778234 4.960168 4.242951 6.185441 5.106208 5.627862 3.796926 6.435168 7.105521 6.239152 1.428668 0.000000 2.483444 2.965511 4.122757 3.056180 5.041731 4.560021 4.226318 2.737314 5.058026 5.990226 4.765315 1.428475 2.448420 0.000000 3.742430 4.912721 6.146792 5.153574 7.304881 6.344144 6.494900 4.528131 7.426169 8.252069 6.965000 2.438974 1.379074 2.801191 0.000000 2.713433 4.089257 5.163907 4.693001 6.444048 5.193753 6.070413 4.319431 6.797268 7.316210 6.728306 2.178338 1.083805 3.433594 2.134577 0.000000 3.742650 4.328530 5.499246 4.251295 6.376514 5.912801 5.350160 3.710958 6.289007 7.322434 5.711109 2.439316 2.801595 1.379447 2.428455 3.884511 0.000000 2.713044 2.672322 3.631513 2.658243 4.346714 4.173429 3.590899 2.624557 4.305275 5.259929 4.153341 2.178263 3.433781 1.083802 3.884267 4.337069 2.134858 0.000000 4.259071 5.162004 6.398950 5.184378 7.414063 6.710787 6.403592 4.518600 7.390883 8.373554 6.760620 2.834416 2.429296 2.429021 1.411372 3.407641 1.410882 3.407338 0.000000 4.616418 5.857631 7.079917 6.113435 8.273038 7.221078 7.464355 5.444673 8.412438 9.212791 7.908775 3.421424 2.135443 3.886303 1.085486 2.452434 3.411457 4.969578 2.161207 0.000000 4.616443 4.978498 6.061414 4.741431 6.778999 6.532482 5.645776 4.231810 6.576770 7.693545 5.886431 3.421676 3.886834 2.135658 3.411812 4.969913 1.085491 2.452551 2.161066 4.307911 0.000000 1.459617 2.505690 2.973555 3.719111 4.327559 2.714578 4.867156 4.010025 5.082616 5.007718 5.808314 2.508653 2.966088 3.778028 4.329120 2.673892 4.913558 4.089489 5.162471 4.980236 5.858983 0.000000 2.495655 3.719254 4.076542 4.956312 5.456513 3.564891 6.142322 5.169119 6.321106 6.026124 7.088907 3.015905 3.056142 4.242748 4.252377 2.660630 5.155034 4.694314 5.184722 4.745396 6.116871 1.414776 0.000000 2.492127 2.973553 3.106124 4.076282 4.255570 2.836142 4.998089 4.481547 5.046919 4.813557 5.925868 3.714068 4.123701 4.960034 5.499817 3.632791 6.147379 5.163498 6.399693 6.062442 7.080237 1.414812 2.441529 0.000000 3.768254 4.867422 4.998687 6.142308 6.319655 4.310612 7.256400 6.401216 7.304863 6.738940 8.226346 4.373271 4.226121 5.627613 5.351213 3.593071 6.496337 6.071744 6.403891 5.650101 7.468004 2.433314 1.388174 2.811073 0.000000 2.714158 4.010127 4.481756 5.169183 5.855082 4.026990 6.401427 5.295270 6.659349 6.458511 7.313932 2.773183 2.736586 3.796628 3.712039 2.626816 4.529856 4.321391 4.518543 4.236714 5.449352 2.168685 1.083848 3.424379 2.141926 0.000000 3.765222 4.327707 4.255913 5.456303 5.329423 3.747196 6.319133 5.854793 6.242365 5.696548 7.247887 4.877059 5.042501 6.185312 6.377315 4.348263 7.305707 6.444034 7.414857 6.780896 8.274123 2.432577 2.810526 1.387553 2.447172 3.893910 0.000000 2.710574 2.714421 2.835677 3.564548 3.746243 2.881914 4.309676 4.026896 4.362997 4.356361 5.177781 3.990091 4.561400 5.106238 5.913302 4.174358 6.344480 5.192663 6.711796 6.532484 7.220159 2.170043 3.425565 1.083884 3.894800 4.323951 2.140435 0.000000 4.230253 5.082899 5.047564 6.321020 6.242812 4.364203 7.304646 6.659064 7.246757 6.575482 8.267951 5.112973 5.058287 6.434991 6.289966 4.307141 7.427354 6.798023 7.391454 6.580032 8.414977 2.770653 2.390528 2.390961 1.393568 3.375570 1.394339 3.375591 0.000000 4.648374 5.007799 4.813806 6.025811 5.696369 4.357296 6.738188 6.458139 6.574771 5.962734 7.621499 5.813726 5.991162 7.105406 7.323209 5.261292 8.252748 7.315851 8.374481 7.695001 9.213286 3.422638 3.892429 2.158940 3.418607 4.975871 1.082315 2.485189 2.151550 0.000000 4.651859 5.808636 5.926586 7.088963 7.248618 5.178783 8.226503 7.313737 8.268390 7.622505 9.198991 5.064274 4.764750 6.238881 5.712256 4.155512 6.966659 6.730100 6.760734 5.891775 7.913449 3.423048 2.159125 3.892907 1.082335 2.486723 3.419121 4.976686 2.151519 4.297784 0.000000 5.757832 6.629231 7.861797 6.549544 8.831856 8.177635 7.696330 5.813068 8.735398 9.789708 7.939165 4.333201 3.798466 3.800650 2.527206 4.661017 2.529841 4.663429 1.499011 2.726386 2.730811 6.623110 6.531164 7.861545 7.675214 5.786851 8.827147 8.185172 8.721469 9.788482 7.910792 0.000000 6.195916 7.144561 8.278020 7.226482 9.298877 8.477104 8.387902 6.595126 9.324947 10.198379 8.712083 4.799124 4.241396 4.287489 3.005697 5.062014 3.059368 5.107358 2.133711 3.105136 3.181796 6.947787 6.649120 8.260832 7.724064 5.782418 9.142502 8.697182 8.882317 10.150219 7.819469 1.099061 0.000000 6.248365 7.194545 8.485992 7.084374 9.489741 8.805121 8.266321 6.260929 9.368247 10.476690 8.469190 4.847512 4.055094 4.545788 2.696616 4.742796 3.389040 5.484438 2.155155 2.493860 3.707283 7.004140 6.901115 8.159441 7.953375 6.235124 9.055804 8.478658 8.942336 9.976058 8.173151 1.094034 1.765102 0.000000 6.253986 6.928138 8.158998 6.663178 8.997091 8.576554 7.677536 5.897913 8.761649 9.963243 7.798122 4.852864 4.565505 4.043426 3.408962 5.502147 2.680366 4.732749 2.158284 3.730052 2.466556 7.278733 7.318871 8.497527 8.533081 6.589324 9.556291 8.721012 9.547834 10.499802 8.824988 1.093393 1.767782 1.784035 0.000000 5.710088 6.524562 6.375781 7.758580 7.488078 5.618823 8.688491 8.107201 8.547028 7.695526 9.650714 6.560176 6.391107 7.886368 7.548496 5.561823 8.833403 8.261659 8.710598 7.711696 9.828162 4.250491 3.740288 3.740192 2.471591 4.611050 2.471870 4.609997 1.479838 2.670488 2.671429 9.977903 10.077229 10.137582 10.855916 0.000000 6.370938 7.010332 6.767350 8.171569 7.739170 6.061975 8.982498 8.560859 8.769988 7.873897 9.912838 7.343664 7.237865 8.686021 8.445362 6.376930 9.700836 9.008129 9.620567 8.615241 10.699137 4.939766 4.708844 4.105105 3.566988 5.666215 2.718784 4.761284 2.319614 2.399820 3.889968 10.924022 11.099470 11.052074 11.774221 1.228730 0.000000 6.373039 7.317427 7.201219 8.594015 8.371460 6.380926 9.591077 8.904013 9.469017 8.568765 10.570365 7.057721 6.761547 8.342700 7.791153 5.950239 9.176247 8.774272 8.955307 7.863139 10.159046 4.940631 4.106133 4.709359 2.719205 4.763827 3.567601 5.665956 2.319805 3.889204 2.401542 10.124985 10.099084 10.275892 11.056913 1.228815 2.179173 0.000000 5.709956 4.250440 3.740185 3.740320 2.471887 4.610076 2.471585 4.611084 1.479849 2.670481 2.671448 6.560584 7.886573 6.391003 8.832174 8.260787 7.547531 5.560091 8.710073 9.825303 7.708121 6.524224 7.758666 6.374962 8.688692 8.107569 7.487417 5.617370 8.546914 7.694500 9.651196 9.994486 10.603425 10.643899 9.921256 9.778275 9.900759 10.734752 0.000000 6.370799 4.939725 4.105104 4.708885 2.718806 4.761383 3.566990 5.666268 2.319638 2.399818 3.889993 7.343711 8.686149 7.237164 9.699642 9.007740 8.444048 6.374923 9.619578 10.696943 8.611812 7.010191 8.171793 6.766998 8.983055 8.561195 7.739131 6.061039 8.770441 7.873642 9.913655 10.935398 11.474162 11.621562 10.900332 9.901480 9.965142 10.848825 1.228734 0.000000 6.372923 4.940576 4.709344 4.106155 3.567609 5.666019 2.719190 4.763834 2.319803 3.889186 2.401549 7.058546 8.342999 6.762193 9.174977 8.772841 7.790605 5.948971 8.955332 10.155319 7.859317 7.316869 8.593965 7.199871 9.590927 8.904458 8.370092 6.378884 9.468294 8.566840 10.570549 10.148742 10.838036 10.761968 9.968573 10.733998 10.847259 11.709451 1.228806 2.179164 0.000000 0.1942216 0.1338114 0.0823071 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. NBasis= 420 RedAO= T EigKep= 4.07D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1181.22260307726 -1181.22260308 1 1.170187826990e+03 -6.910511019221e+03 2.465377430577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3946325387. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 1593910482 LenX= 1593910482 LenY= 1593733641 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926014 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3945530134. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 8.59D+02 2.43D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 1.78D+02 3.94D+00. 123 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 1.41D+00 2.15D-01. 123 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 7.48D-03 1.13D-02. 123 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 2.31D-05 3.98D-04. 111 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 2.57D-08 1.20D-05. 22 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 2.69D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 2.22D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 751 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.620 6.147 441.861 1.520 1.112 512.303 248.407 26.333 533.173 1.860 1.252 646.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7441.800S 2024-05-22T11:20:43.000 -14.61020 -10.32213 -10.30223 -10.30221 -10.27949 -10.27948 -10.27493 -10.27451 -10.26586 -10.26583 -10.26534 -10.26533 -10.26339 -10.26316 -10.25997 -10.25997 -10.25973 -10.25972 -10.24615 -10.24605 -10.22085 -1.26263 -1.26262 -1.09013 -1.09012 -0.95579 -0.93408 -0.92468 -0.89197 -0.85082 -0.83938 -0.81866 -0.81774 -0.80965 -0.79385 -0.74653 -0.74233 -0.68913 -0.68132 -0.67867 -0.66561 -0.64392 -0.64036 -0.62033 -0.60007 -0.59613 -0.57390 -0.56818 -0.56813 -0.56370 -0.55004 -0.54874 -0.52178 -0.52122 -0.51686 -0.51323 -0.50736 -0.50413 -0.49099 -0.48999 -0.48316 -0.48244 -0.46244 -0.45522 -0.44257 -0.43553 -0.43231 -0.42517 -0.41564 -0.41387 -0.41289 -0.40348 -0.39280 -0.35776 -0.34699 -0.34689 -0.34536 -0.34525 -0.32898 -0.32862 -0.32694 -0.32307 -0.31701 -0.31229 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0.91122 0.91356 0.91806 0.92864 0.94091 0.94247 0.94433 0.94682 0.95298 0.95572 0.96566 0.97046 0.98033 0.98566 1.01047 1.01603 1.02843 1.03128 1.06101 1.06282 1.08623 1.08897 1.09079 1.10015 1.10185 1.11433 1.11726 1.13874 1.14256 1.16585 1.19196 1.19341 1.20064 1.20208 1.20454 1.24239 1.24246 1.25528 1.28306 1.28634 1.30988 1.32567 1.33730 1.35429 1.35545 1.35920 1.36661 1.37241 1.37314 1.38592 1.38614 1.40237 1.40611 1.41068 1.41494 1.43395 1.43684 1.44524 1.44858 1.45571 1.45995 1.48226 1.49197 1.50284 1.56807 1.58678 1.62527 1.65375 1.65935 1.67089 1.67235 1.68000 1.69332 1.70891 1.71347 1.73107 1.73694 1.73992 1.76903 1.76959 1.77043 1.77264 1.78218 1.79327 1.80321 1.80911 1.82261 1.83782 1.85527 1.85602 1.86367 1.87077 1.87471 1.88484 1.90418 1.90617 1.91205 1.91293 1.92176 1.93775 1.94154 1.97182 1.99238 1.99444 2.02971 2.03428 2.04885 2.05050 2.06504 2.06969 2.08903 2.09454 2.09570 2.09754 2.10060 2.10533 2.10895 2.11223 2.11943 2.14565 2.15497 2.16422 2.17103 2.19945 2.21871 2.22271 2.22712 2.24172 2.24607 2.26190 2.27612 2.30043 2.32492 2.32889 2.34001 2.34244 2.38048 2.41359 2.42405 2.43212 2.43971 2.44496 2.46993 2.47253 2.53184 2.53280 2.54556 2.55746 2.57067 2.57393 2.57960 2.59461 2.64450 2.66045 2.66563 2.66580 2.67546 2.69899 2.71299 2.72047 2.75014 2.76025 2.76784 2.79736 2.82322 2.82538 2.84954 2.85927 2.86392 2.86502 2.86952 2.87038 2.92021 3.01768 3.02516 3.03281 3.09665 3.15921 3.16025 3.33811 3.36750 3.37720 3.68856 3.69270 3.85735 3.86041 3.94101 3.94345 4.03448 4.04371 4.04904 4.06241 4.06643 4.07279 4.09883 4.13272 4.13426 4.16996 4.21843 4.27419 4.28209 4.29803 4.34419 4.34712 4.45146 4.63109 4.64352 4.72777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.077546 0.072656 -0.161335 -0.166840 -0.141468 0.202613 -0.141438 0.204056 0.301383 0.217256 0.216869 0.082562 -0.146380 -0.146193 -0.168411 0.199956 -0.169974 0.200087 0.195246 0.186307 0.186704 0.072766 -0.166775 -0.161390 -0.141455 0.203804 -0.141485 0.202612 0.301348 0.217271 0.216805 -0.538816 0.208932 0.194435 0.192439 0.395651 -0.387925 -0.388594 0.395664 -0.387926 -0.388563 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 22 23 24 25 27 29 32 36 37 38 39 40 41 C C C C C C C C C C C C C C C C C C C C N O O N O O 0.077546 0.072656 0.041278 0.037216 0.075788 0.075431 0.301383 0.082562 0.053575 0.053894 0.017896 0.016730 0.195246 0.072766 0.037029 0.041221 0.075350 0.075786 0.301348 0.056991 0.395651 -0.387925 -0.388594 0.395664 -0.387926 -0.388563 1.00000 2.18589175e-02 7.00979427e-03 4.56974527e+00 1.61619992e+02 6.14738133e+00 4.41860795e+02 1.51971014e+00 1.11154634e+00 5.12302572e+02 -10.9100 -4.8487 -2.6791 -0.0008 -0.0007 -0.0006 18.8976 30.2794 32.3676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6213 30.2551 32.3613 33.4349 37.3101 45.2414 59.8090 65.5816 117.3794 134.4470 140.1144 146.3807 197.5008 215.5752 226.0709 255.3142 301.7973 307.0737 321.3431 344.0470 374.7062 414.4909 421.6963 435.7133 451.8431 461.9799 475.0336 512.2489 518.5114 533.7212 534.5120 589.0535 632.6792 637.6268 637.9357 666.9426 692.0721 700.1121 713.2114 731.3706 738.7359 762.7405 788.8150 807.1553 846.2118 853.3197 854.7146 854.9609 857.6860 862.5566 882.4103 891.6599 939.8391 943.0897 998.4980 999.5321 1003.7695 1005.8558 1006.3531 1009.0566 1025.4198 1031.1652 1032.1326 1034.0491 1059.5069 1127.9971 1128.4231 1160.5873 1161.5216 1183.0865 1211.3420 1229.4052 1230.6343 1235.8295 1262.7421 1323.3629 1335.0789 1342.1676 1361.1517 1365.3876 1371.7302 1382.9499 1390.8973 1395.8116 1407.0962 1426.6878 1445.2340 1457.9489 1476.5035 1491.7916 1509.4820 1529.8543 1530.2012 1545.2493 1569.0529 1599.5266 1600.7918 1644.9640 1645.1279 1656.0067 1656.3268 1657.5890 3044.6010 3112.8277 3151.6738 3214.0444 3214.7049 3232.8242 3233.6432 3237.0832 3237.5954 3239.5447 3239.9320 3262.5457 3262.7156 3263.0662 3263.2450 1.0975 11.8378 10.9658 12.4838 5.1556 4.6818 4.2163 4.1064 3.9844 7.1824 6.5541 5.0330 9.6365 7.9932 6.2646 5.0026 5.9354 6.4338 5.4858 5.6530 3.1204 3.0551 3.0492 3.0941 5.4066 5.7113 4.1961 4.6261 3.0594 7.1709 6.7182 4.9789 6.5980 6.9163 7.0440 5.1529 6.4933 4.1499 3.6429 5.7698 3.2943 4.6349 4.2457 5.2823 1.9774 1.2637 1.5501 1.2530 2.4874 7.6916 1.8852 1.8863 4.8176 5.2612 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