Gaussian 09 GINC-KIMIK2215 EGARCIAP Opt freq EM64L-G09RevD.01 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 45 (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=512 298.2334999999999 0 1 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-.9991,-.3808,.4364;-.4751,1.0384,.2793;-.1249,1.7539,1.4323;.3971,3.0416,1.3773;.5986,3.6944,.1373;.2215,2.9814,-1.0264;-.2912,1.6903,-.9494;-.5661,1.2036,-1.8794;.3244,3.4328,-2.0054;.6404,3.5392,2.3081;-.2632,1.2935,2.4083;-2.3733,-.64,-.3371;-2.1747,-.7743,-1.7946;-2.0292,-.8655,-2.942;.0263,-1.4752,.1602;.8842,-1.447,-.9521;1.7922,-2.4716,-1.184;1.8748,-3.5606,-.3015;1.0353,-3.6021,.8181;.1259,-2.5634,1.0332;-.5197,-2.6104,1.9064;1.0791,-4.4227,1.5241;2.4548,-2.4469,-2.0436;.8553,-.6106,-1.6415;1.1406,4.9652,.0645;1.1195,5.677,-1.2059;1.3091,5.7391,1.2865;.0978,5.8297,-1.5868;1.6898,5.1348,-1.9692;.3557,5.9192,1.8071;1.9862,5.2306,1.9826;2.9249,-5.642,.2427;3.2222,-5.3439,1.2559;1.9888,-6.2121,.2922;1.7537,6.7043,1.04;1.5875,6.6539,-1.0767;-1.299,-.4837,1.4849;3.7061,-6.2647,-.1957;-2.9277,-1.9269,.1346;-3.3748,-2.9173,.5407;-3.4075,.4824,-.0499;-3.5305,.583,1.0316;-3.04,1.4265,-.4536;-4.3733,.2449,-.5017;2.7997,-4.5106,-.6171; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-328600.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 42 43 44 45 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 12 1 1 1 1 1 1 12 14 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 0 1 1 1 1 1 1 0 2 0 1 1 1 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 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 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 32 32 39 41 41 41 2 12 15 37 3 7 4 11 5 10 6 25 7 9 8 13 39 41 14 16 20 17 24 18 23 19 45 20 22 21 26 27 28 29 36 30 31 35 33 34 38 45 40 42 43 44 1.521 1.5981 1.5249 1.0953 1.4014 1.4031 1.3905 1.0879 1.4158 1.0831 1.4159 1.3835 1.3913 1.083 1.0851 1.4771 1.4785 1.553 1.1601 1.4049 1.3987 1.3886 1.0843 1.404 1.0857 1.4 1.3629 1.3971 1.0835 1.087 1.4563 1.4562 1.101 1.0962 1.0909 1.1011 1.0962 1.0909 1.0972 1.0971 1.091 1.4266 1.16 1.0931 1.0907 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 39 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 33 33 33 34 34 38 12 12 12 42 42 43 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 32 32 32 41 41 41 41 41 41 45 12 15 37 15 37 37 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 39 41 39 41 41 16 20 20 17 24 24 18 23 23 19 45 45 20 22 22 19 21 21 26 27 27 28 29 36 29 36 36 30 31 35 31 35 35 34 38 45 38 45 45 42 43 44 43 44 44 32 113.4279 114.7881 106.3098 111.9691 102.2797 106.8623 118.5267 124.6915 116.7731 122.2823 119.3521 118.3656 121.0022 118.4102 120.586 116.7262 121.6969 121.5766 121.3319 120.5157 118.1522 121.8663 120.59 117.5332 112.1334 108.0113 111.4616 106.6272 109.7385 108.6798 122.66 119.55 117.7887 121.1139 120.1656 118.7159 120.3859 120.9664 118.6469 119.3595 115.7881 124.8515 119.4344 121.2838 119.2814 121.9147 119.5208 118.5644 119.2873 119.2941 118.2925 112.5202 110.9862 109.1566 108.0857 108.3529 107.5852 112.5536 110.9711 109.1322 108.0859 108.3632 107.5799 109.314 109.3961 111.4017 109.4191 111.3753 105.8582 108.9314 109.4357 110.8023 108.9335 109.2551 109.4532 118.2176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 12 12 12 12 13 39 13 39 14 40 14 40 5 17 5 17 -1 -1 -2 -2 179.7243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2327 180.895 178.175 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 D99 12 12 15 15 37 37 2 2 2 15 15 15 37 37 37 2 2 12 12 37 37 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 39 39 39 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 45 45 17 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 33 34 38 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 32 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 41 41 41 41 41 41 41 41 41 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 45 45 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 45 45 45 3 7 3 7 3 7 13 39 41 13 39 41 13 39 41 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 42 43 44 42 43 44 42 43 44 17 24 17 24 19 21 19 21 18 23 18 23 19 45 19 45 20 22 20 22 32 32 15 21 15 21 28 29 36 28 29 36 30 31 35 30 31 35 18 18 18 128.8838 -52.2279 -100.6344 78.254 17.2727 -163.839 75.4711 -167.3306 -48.0099 -56.404 60.7942 -179.8851 -170.478 -53.2798 66.041 -45.3569 135.0661 85.831 -93.7459 -162.9512 17.4718 178.1582 -1.8589 -0.818 179.1648 -178.5102 2.6918 0.3959 -178.4022 0.0659 179.6188 -179.917 -0.3642 1.0832 -178.7504 -178.46 1.7064 -1.4992 178.3705 178.3346 -1.7956 -169.7693 -10.0843 10.4051 170.0902 0.7839 179.6171 -179.0889 -0.2557 -54.1291 64.8689 -174.3444 -178.9608 -59.9627 60.824 64.7937 -176.2083 -55.4216 -178.9905 1.7986 0.5935 -178.6174 179.1443 -0.8075 -0.4531 179.595 -0.276 -179.9333 178.9461 -0.7112 -0.2008 -179.8596 179.4644 -0.1945 0.3394 -179.4263 179.9651 0.1993 -179.8288 0.5335 -0.0079 179.9444 179.7626 -0.285 59.8012 -61.4632 -179.8754 -100.0865 138.6491 20.2369 -60.1006 61.1766 179.5581 99.7857 -138.9371 -20.5556 -61.4756 60.8604 179.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 0.10000e-02 0.10000e-05 F 45 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= 402 RedAO= T EigKep= 3.90D-04 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Berny optimization. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00242 0.00421 0.00637 0.00947 0.00956 0.01099 0.01388 0.01414 0.01537 0.01878 0.01910 0.01943 0.02021 0.02050 0.02061 0.02078 0.02097 0.02104 0.02108 0.02121 0.02126 0.02130 0.02144 0.02149 0.02169 0.02173 0.02220 0.04753 0.04870 0.05100 0.05296 0.05560 0.05765 0.05920 0.06175 0.06411 0.07151 0.07164 0.07265 0.07495 0.07501 0.07544 0.10032 0.10622 0.12597 0.15350 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16012 0.16045 0.16118 0.16149 0.16232 0.16543 0.18966 0.19567 0.22016 0.22050 0.22594 0.22962 0.23101 0.23636 0.23678 0.24059 0.24172 0.24514 0.24995 0.25095 0.25568 0.27786 0.27903 0.29048 0.29772 0.32664 0.33523 0.33570 0.33871 0.34001 0.34035 0.34104 0.34213 0.34360 0.34503 0.34561 0.34683 0.34706 0.34709 0.34797 0.35003 0.35079 0.35198 0.35333 0.35521 0.35605 0.35629 0.35777 0.36299 0.37356 0.37436 0.38622 0.40351 0.40991 0.41749 0.42020 0.42565 0.44692 0.44896 0.45401 0.45778 0.45982 0.46789 0.47108 0.47344 0.47814 0.52423 1.27712 1.27794 -1.09465550e-08 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 R44 R45 R46 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D99 2.87420 3.01988 2.88156 2.07046 2.64773 2.65123 2.62750 2.05610 2.67451 2.04688 2.67472 2.61530 2.62884 2.04655 2.05042 2.79088 2.79367 2.93505 2.19231 2.65461 2.64266 2.62343 2.04884 2.65254 2.05140 2.64524 2.57588 2.63977 2.04751 2.05413 2.75071 2.75030 2.08089 2.07185 2.06183 2.08106 2.07178 2.06176 2.07404 2.07380 2.06194 2.69274 2.19215 2.06597 2.06117 2.06450 1.97935 2.00404 1.85555 1.95339 1.78547 1.86530 2.06944 2.17559 2.03800 2.13439 2.08300 2.06580 2.11163 2.06690 2.10464 2.03758 2.12391 2.12169 2.11767 2.10342 2.06210 2.12680 2.10404 2.05218 1.95659 1.88551 1.94523 1.86528 1.91409 1.89416 2.14032 2.08668 2.05613 2.11366 2.09696 2.07249 2.10105 2.11204 2.07009 2.08348 2.02071 2.17898 2.08447 2.11691 2.08180 2.12752 2.08640 2.06925 2.08232 2.08245 2.06636 1.96431 1.93716 1.90549 1.88630 1.89075 1.87727 1.96487 1.93698 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0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00008 -0.00006 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00011 0.00011 0.00026 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00004 -0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00002 -0.00003 -0.00006 -0.00001 -0.00001 0.00003 -0.00009 0.00007 -0.00007 -0.00001 0.00005 0.00004 0.00009 0.00004 0.00009 -0.00003 0.00004 0.00004 -0.00008 0.00000 -0.00001 -0.00006 0.00001 0.00000 -0.00015 -0.00015 -0.00013 -0.00013 -0.00015 -0.00015 0.00003 0.00009 -0.00002 0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00006 -0.00012 -0.00008 -0.00014 0.00006 0.00006 0.00012 0.00012 -0.00085 0.00076 -0.00091 0.00070 -0.00004 -0.00006 -0.00004 -0.00006 -0.00010 -0.00009 -0.00008 -0.00007 -0.00007 -0.00005 -0.00014 -0.00014 -0.00012 -0.00002 -0.00004 -0.00003 -0.00005 0.00004 0.00007 0.00005 0.00008 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00006 0.00006 0.00007 -0.00003 -0.00005 -0.00004 -0.00007 0.00040 0.00042 -0.00002 -0.00005 0.00001 -0.00002 0.00008 0.00011 0.00003 -0.00148 -0.00146 -0.00153 0.00007 0.00005 0.00013 0.00164 0.00162 0.00169 -0.00028 -0.00027 -0.00027 2.87420 3.01984 2.88155 2.07047 2.64773 2.65123 2.62748 2.05611 2.67453 2.04688 2.67473 2.61521 2.62883 2.04656 2.05042 2.79090 2.79370 2.93498 2.19230 2.65461 2.64266 2.62342 2.04884 2.65254 2.05140 2.64524 2.57587 2.63976 2.04751 2.05414 2.75068 2.75027 2.08088 2.07187 2.06183 2.08104 2.07181 2.06175 2.07403 2.07379 2.06194 2.69278 2.19216 2.06598 2.06118 2.06451 1.97933 2.00407 1.85554 1.95341 1.78545 1.86529 2.06948 2.17556 2.03800 2.13440 2.08298 2.06580 2.11162 2.06692 2.10463 2.03758 2.12391 2.12169 2.11767 2.10341 2.06211 2.12680 2.10404 2.05218 1.95660 1.88547 1.94524 1.86535 1.91403 1.89418 2.14036 2.08666 2.05612 2.11366 2.09698 2.07247 2.10107 2.11204 2.07006 2.08345 2.02071 2.17900 2.08448 2.11692 2.08179 2.12754 2.08640 2.06924 2.08243 2.08256 2.06662 1.96427 1.93720 1.90551 1.88628 1.89073 1.87731 1.96481 1.93703 1.90511 1.88630 1.89083 1.87719 1.90728 1.90861 1.94514 1.90934 1.94443 1.84789 1.90167 1.91113 1.93321 1.90076 1.90607 1.91067 2.06302 3.13301 3.16753 3.16130 3.10418 2.25337 -0.90741 -1.75340 1.36900 0.30513 -2.85566 1.31782 -2.91462 -0.83521 -0.98365 1.06709 -3.13668 -2.97467 -0.92394 1.15548 -0.77810 2.37376 1.51085 -1.62047 -2.83111 0.32075 3.11014 -0.03021 -0.01377 3.12907 -3.11628 0.04516 0.00644 -3.11531 0.00102 3.13613 3.14138 -0.00669 0.01862 -3.12065 -3.11635 0.02757 -0.02586 3.11463 3.11342 -0.02928 -2.96832 -0.17138 0.17570 2.97265 0.01375 3.13606 -3.12676 -0.00445 -0.94730 1.12994 -3.04437 -3.12437 -1.04713 1.06174 1.12692 -3.07902 -0.97015 -3.12106 0.03343 0.01043 -3.11827 3.12358 -0.01437 -0.00823 3.13700 -0.00458 -3.14154 3.12429 -0.01267 -0.00379 -3.13930 3.13328 -0.00224 0.00596 -3.13301 3.14089 0.00191 -3.13045 0.01759 0.00014 3.13813 3.13916 -0.00603 1.04376 -1.07286 -3.13935 -1.75632 2.41024 0.34375 -1.04797 1.06894 3.13493 1.75208 -2.41418 -0.34820 -1.07794 1.05742 3.13158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001646 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.699059e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 32 32 39 41 41 41 2 12 15 37 3 7 4 11 5 10 6 25 7 9 8 13 39 41 14 16 20 17 24 18 23 19 45 20 22 21 26 27 28 29 36 30 31 35 33 34 38 45 40 42 43 44 1.521 1.5981 1.5249 1.0956 1.4011 1.403 1.3904 1.088 1.4153 1.0832 1.4154 1.384 1.3911 1.083 1.085 1.4769 1.4783 1.5532 1.1601 1.4048 1.3984 1.3883 1.0842 1.4037 1.0856 1.3998 1.3631 1.3969 1.0835 1.087 1.4556 1.4554 1.1012 1.0964 1.0911 1.1012 1.0963 1.091 1.0975 1.0974 1.0911 1.4249 1.16 1.0933 1.0907 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 39 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 33 33 33 34 34 38 12 12 12 42 42 43 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 32 32 32 41 41 41 41 41 41 45 12 15 37 15 37 37 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 39 41 39 41 41 16 20 20 17 24 24 18 23 23 19 45 45 20 22 22 19 21 21 26 27 27 28 29 36 29 36 36 30 31 35 31 35 35 34 38 45 38 45 45 42 43 44 43 44 44 32 113.4085 114.8231 106.315 111.9208 102.2998 106.8741 118.5704 124.6522 116.7688 122.2914 119.347 118.3616 120.9875 118.4244 120.587 116.7447 121.6911 121.5641 121.3334 120.5171 118.1494 121.8568 120.5529 117.581 112.1043 108.032 111.4537 106.8724 109.6695 108.5275 122.6316 119.5581 117.8079 121.1039 120.147 118.745 120.3812 121.0112 118.6071 119.3746 115.778 124.8463 119.4314 121.2903 119.2782 121.898 119.5421 118.5596 119.3081 119.3156 118.3939 112.5469 110.9911 109.1767 108.0768 108.3323 107.5599 112.5788 110.981 109.1539 108.0778 108.3379 107.5532 109.2773 109.3549 111.4488 109.396 111.4092 105.8775 108.9548 109.4982 110.7637 108.9073 109.2131 109.4739 118.2025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 12 12 12 13 39 13 14 40 14 5 17 5 -1 -1 -2 179.5064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4912 181.1252 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 15 15 37 37 2 2 2 15 15 15 37 37 37 2 2 12 12 37 37 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 39 39 39 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 45 45 17 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 33 34 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 41 41 41 41 41 41 41 41 41 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 45 45 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 45 45 3 7 3 7 3 7 13 39 41 13 39 41 13 39 41 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 42 43 44 42 43 44 42 43 44 17 24 17 24 19 21 19 21 18 23 18 23 19 45 19 45 20 22 20 22 32 32 15 21 15 21 28 29 36 28 29 36 30 31 35 30 31 35 18 18 129.1092 -51.9936 -100.4648 78.4325 17.4805 -163.6222 75.5073 -166.9982 -47.856 -56.3545 61.14 -179.7179 -170.4327 -52.9382 66.204 -44.5731 136.0152 86.573 -92.8387 -162.2022 18.386 178.196 -1.7359 -0.788 179.2801 -178.5477 2.5887 0.3676 -178.4959 0.0562 179.6837 179.9887 -0.3838 1.0705 -178.7933 -178.5489 1.5873 -1.485 178.4514 178.379 -1.6846 -170.0235 -9.8625 10.1192 170.2802 0.7902 179.6861 -179.1477 -0.2518 -54.2708 64.7462 -174.4252 -179.0091 -59.9921 60.8364 64.5761 -176.4069 -55.5783 -178.8224 1.9177 0.599 -178.6608 178.9656 -0.8279 -0.4743 179.7322 -0.2616 -179.9951 179.0084 -0.7252 -0.2196 -179.8721 179.5202 -0.1322 0.343 -179.5054 179.9617 0.1133 -179.385 0.9841 0.0089 179.8044 179.8604 -0.3441 59.7984 -61.4767 -179.8733 -100.5449 138.18 19.7834 -60.0485 61.243 179.6111 100.2933 -138.4152 -20.0471 -61.7453 60.601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0491862960 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 0 0 0 0 298.2334999999999 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8.666028 8.877524 6.922998 7.111960 6.508566 9.858757 9.769286 2.558916 7.924848 0.000000 3.476463 4.909554 5.756054 7.097226 7.720017 7.081464 5.739652 5.542929 7.775716 7.800869 5.554649 2.637774 3.396413 4.273707 3.720141 4.765760 5.484319 5.364062 4.466684 3.543974 3.150833 4.788470 6.418050 5.313961 9.092347 9.850798 9.865319 9.643659 9.837509 9.667328 9.857257 6.866419 7.053957 6.292522 10.909234 10.897809 3.329265 7.865795 1.160038 0.000000 2.604163 3.000846 3.821556 4.802381 5.133976 4.505903 3.453870 3.445479 5.134741 5.596444 4.079407 1.553159 2.477419 3.471973 3.957621 4.793569 6.087121 6.653138 6.091048 4.783572 4.653015 6.823036 6.852137 4.685198 6.382527 6.981352 7.187076 6.570250 7.158696 6.869224 7.470664 8.805291 8.917150 8.590229 8.154908 8.000491 2.782896 9.796945 2.461105 3.444852 0.000000 2.774711 3.178815 3.627265 4.648179 5.243875 4.899657 3.949510 4.192740 5.667416 5.273792 3.625465 2.170398 3.415327 4.485249 4.202350 5.251061 6.526387 6.940016 6.196246 4.823043 4.472606 6.820405 7.382471 5.276420 6.474131 7.246670 7.076575 6.890715 7.544860 6.647683 7.281339 8.999236 8.987538 8.778184 8.085564 8.211194 2.517854 10.035314 2.728470 3.527096 1.093262 0.000000 2.867574 2.693321 3.488740 4.215332 4.322671 3.649463 2.796879 2.853052 4.202915 5.065155 3.995719 2.175516 2.718439 3.526373 4.265025 4.889357 6.249796 6.999775 6.591775 5.302286 5.307326 7.416732 6.907913 4.555342 5.495888 5.988123 6.365588 5.517871 6.192825 6.069981 6.759359 9.267477 9.378392 9.161127 7.281417 7.002809 3.232302 10.226408 3.405352 4.464628 1.090725 1.776991 0.000000 3.557433 4.052187 4.907882 5.840539 6.080372 5.365570 4.345744 4.149563 5.862709 6.627727 5.151144 2.192922 2.744942 3.556813 4.769089 5.545352 6.772897 7.313322 6.757647 5.512825 5.352903 7.444423 7.503608 5.428570 7.275246 7.750857 8.103149 7.228951 7.920772 7.741068 8.457081 9.392432 9.582131 9.078508 9.032992 8.765013 3.733826 10.367051 2.683033 3.470478 1.092484 1.781807 1.782612 0.000000 5.708499 6.506524 7.211958 8.174807 8.532262 7.937700 6.939223 6.751978 8.439263 8.834596 7.224954 6.462328 6.323566 6.475160 4.183781 3.628117 2.343601 1.363097 2.449064 3.696241 4.581966 2.748150 2.531142 4.476312 9.649645 10.345207 10.533919 10.732429 9.805618 10.983981 10.117195 1.424936 2.092551 2.091973 11.389733 11.244300 6.118807 2.017855 6.328777 6.490805 7.982598 8.290691 8.325376 8.601407 0.000000 0.3473151 0.1341528 0.1128459 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= 394 395 395 395 395 MxSgAt= 45 MxSgA2= 45. 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= 402 RedAO= T EigKep= 3.89D-04 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 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= 394 395 395 395 395 MxSgAt= 45 MxSgA2= 45. 1 1.03017468e+00 2.34848591e+00 1.54705973e+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 42 43 44 45 6 6 6 6 6 6 6 1 1 1 1 6 6 7 6 6 6 6 6 6 1 1 1 1 7 6 6 1 1 1 1 6 1 1 1 1 1 1 6 7 6 1 1 1 8 0.000002499 -0.000049995 -0.000367917 0.000048457 0.000167530 0.000160029 -0.000041025 0.000143984 -0.000382373 -0.000072619 0.000064050 -0.000268491 -0.000212541 -0.000781440 0.000046118 -0.000018584 0.000064900 0.000399034 -0.000028641 0.000076120 0.000046710 -0.000005505 -0.000100325 0.000030754 0.000031276 -0.000012994 -0.000005270 0.000035344 0.000013374 0.000001179 0.000054422 -0.000054551 0.000049441 0.000025324 -0.000224188 -0.000153103 0.000097944 0.000044164 -0.000010623 -0.000032522 0.000188210 0.000003630 0.000152574 -0.000192690 0.000116135 0.000123390 -0.000143884 0.000071031 -0.000151132 0.000096208 0.000145291 -0.000221362 0.000141306 0.000046635 0.000036020 0.000236712 -0.000141646 0.000135897 0.000145046 -0.000142574 -0.000095346 -0.000063601 -0.000025617 -0.000052596 -0.000041831 -0.000001862 -0.000040521 -0.000093983 0.000077220 -0.000026997 -0.000060259 0.000041916 0.000206401 0.000755003 0.000014278 -0.000019345 -0.000250958 0.000341407 -0.000072367 -0.000288593 -0.000382672 -0.000073766 0.000026921 -0.000057152 0.000052028 -0.000008271 0.000026829 -0.000089368 0.000041626 0.000071663 0.000052596 -0.000016637 -0.000020689 -0.000170561 0.000769803 -0.000614306 0.000048595 0.000029543 0.000163663 -0.000106757 -0.000076303 0.000016384 0.000052113 0.000068660 0.000009623 0.000060482 0.000073526 -0.000015501 -0.000038443 -0.000028533 0.000169940 0.000034387 -0.000004996 -0.000033168 0.000032893 -0.000024346 0.000012550 -0.000079054 0.000083054 0.000164677 0.000297669 -0.000129629 -0.000154243 -0.000088773 0.000058778 0.000086409 0.000006081 0.000090073 0.000053251 -0.000073400 -0.000065768 -0.000014763 0.000224830 -0.000664815 0.000426174 0.000781440 0.000190075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.25138912188 -1014.25138992598 -0.000000804095 -1014.25138993375 -0.000000007778 -1014.25138993454 -0.000000000787 -1014.25138993537 -0.000000000831 -1014.25138993532 0.000000000052 -1014.25138993532 0.000000000001 -1014.25138994 7 1.004535442585e+03 -6.202486583947e+03 2.258949683963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3314271910. IVT= 763192 IEndB= 763192 NGot= 5502926848 MDV= 2221380151 LenX= 2221380151 LenY= 2221218106 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= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT14984.800S 2024-07-12T08:36:37.000 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 42 43 44 45 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H C H H H H H H C N C H H H O -0.292336 0.168582 -0.207408 -0.204073 0.365105 -0.212610 -0.218891 0.152682 0.143392 0.140878 0.139091 -0.070087 0.417296 -0.513950 0.158188 -0.180953 -0.189084 0.377247 -0.204097 -0.198946 0.146486 0.152031 0.147239 0.148930 -0.475276 -0.318484 -0.318279 0.157095 0.169632 0.156522 0.169099 -0.226062 0.162816 0.165189 0.168732 0.168614 0.176281 0.178563 0.395354 -0.504998 -0.444474 0.187638 0.196421 0.188821 -0.517916 0.00000 -10.25066 -10.25053 -10.24918 -10.23693 -10.23099 -10.23050 -10.21486 -10.21466 -10.20944 -10.19754 -10.19484 -10.19402 -10.19282 -10.19135 -10.19107 -10.18985 -10.18723 -10.18513 -10.18464 -1.06472 -0.94772 -0.93525 -0.91876 -0.87440 -0.84896 -0.83961 -0.78047 -0.75479 -0.75047 -0.74567 -0.72040 -0.71643 -0.69184 -0.67929 -0.64175 -0.61893 -0.60477 -0.58601 -0.58555 -0.56927 -0.53461 -0.52501 -0.50060 -0.49081 -0.48587 -0.47199 -0.46611 -0.46296 -0.45648 -0.45361 -0.44370 -0.43775 -0.42489 -0.42183 -0.42035 -0.41668 -0.41272 -0.40616 -0.40224 -0.39301 -0.38774 -0.38260 -0.38095 -0.37660 -0.37409 -0.37059 -0.36030 -0.35671 -0.35372 -0.34435 -0.34401 -0.33489 -0.32999 -0.32639 -0.31575 -0.28441 -0.25414 -0.25190 -0.22163 -0.19250 -0.02086 -0.00782 -0.00178 0.00185 0.00810 0.01923 0.03269 0.05205 0.07875 0.09169 0.09797 0.10879 0.11091 0.11265 0.12461 0.13057 0.13550 0.14489 0.14741 0.15105 0.16023 0.16165 0.16474 0.16849 0.17123 0.17373 0.17539 0.17814 0.18103 0.18416 0.18945 0.20153 0.20943 0.21423 0.21634 0.22974 0.24954 0.25173 0.25595 0.25989 0.26981 0.28817 0.31647 0.32427 0.33058 0.34199 0.35056 0.35792 0.36264 0.37796 0.39437 0.40830 0.46488 0.47691 0.48427 0.49554 0.50107 0.50371 0.50837 0.51349 0.52114 0.52581 0.53170 0.53578 0.54206 0.54871 0.55261 0.55707 0.56065 0.56721 0.57699 0.57937 0.58600 0.58841 0.59094 0.59561 0.60030 0.60468 0.61016 0.61358 0.62208 0.63262 0.63459 0.64762 0.64930 0.65422 0.67032 0.67672 0.68543 0.70072 0.70572 0.70650 0.72025 0.72915 0.73799 0.74229 0.75082 0.76161 0.77289 0.78099 0.78400 0.80597 0.81096 0.82013 0.82490 0.82815 0.83294 0.84430 0.84659 0.85087 0.85439 0.85816 0.85970 0.86668 0.87238 0.87430 0.88173 0.89121 0.89680 0.90290 0.90892 0.91248 0.92482 0.93575 0.93795 0.93963 0.94719 0.95091 0.96209 0.96717 0.97018 0.97445 0.97882 0.99073 0.99310 1.00124 1.01326 1.03014 1.03462 1.04298 1.04760 1.05148 1.06623 1.08153 1.09032 1.10773 1.14600 1.17500 1.17753 1.18431 1.19574 1.20891 1.22159 1.24789 1.25479 1.25917 1.28839 1.30117 1.32263 1.33989 1.34318 1.35304 1.37191 1.38089 1.40252 1.40740 1.42547 1.43365 1.44935 1.45011 1.46653 1.47777 1.48927 1.50562 1.50677 1.51443 1.51793 1.52225 1.52774 1.55526 1.56922 1.57224 1.59497 1.60374 1.60767 1.61964 1.65686 1.67509 1.68589 1.68994 1.71342 1.74379 1.77771 1.78968 1.79636 1.79875 1.82294 1.83148 1.83597 1.84344 1.86047 1.87841 1.89248 1.89632 1.90874 1.92052 1.93441 1.94108 1.94548 1.95915 1.96088 1.97091 1.97442 1.97735 1.98699 1.99240 2.00200 2.01374 2.03022 2.03769 2.05116 2.05688 2.06496 2.06630 2.08469 2.09741 2.10346 2.10422 2.11066 2.13354 2.14753 2.15155 2.15525 2.15650 2.16244 2.17372 2.19978 2.21258 2.22082 2.24039 2.24780 2.25187 2.25981 2.27761 2.29688 2.30594 2.31031 2.31701 2.32365 2.35192 2.35766 2.36795 2.40673 2.42675 2.44260 2.45417 2.49099 2.51688 2.52667 2.54499 2.56182 2.57651 2.58025 2.60357 2.60464 2.64068 2.64994 2.66492 2.66587 2.68760 2.69895 2.71003 2.74745 2.77487 2.78738 2.80374 2.82131 2.83020 2.84572 2.86723 2.89471 2.91044 2.93734 2.96385 2.98061 2.99430 2.99916 3.17496 3.18313 3.21115 3.33796 3.41527 3.42313 4.04705 4.04750 4.07106 4.08323 4.09428 4.11254 4.12896 4.14100 4.18260 4.22443 4.27099 4.27644 4.30379 4.33036 4.34445 4.36288 4.37233 4.42287 4.46767 4.52937 4.56984 4.75897 4.77731 4.97459 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 42 43 44 45 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H C H H H H H H C N C H H H O -0.292205 0.168418 -0.207463 -0.203976 0.365151 -0.212719 -0.219031 0.152819 0.143438 0.140959 0.139123 -0.069921 0.417219 -0.513737 0.157894 -0.181034 -0.188991 0.377126 -0.204167 -0.198860 0.146763 0.152135 0.147230 0.149026 -0.474946 -0.318442 -0.318254 0.157063 0.169401 0.156478 0.168857 -0.226038 0.162472 0.164862 0.168698 0.168583 0.176301 0.178348 0.395427 -0.505074 -0.444467 0.187651 0.196482 0.188750 -0.517348 0.00000 1.01832702e+00 2.33627394e+00 1.52409313e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5883 5.9382 3.8739 7.5478 -144.9092 -107.8301 -144.5583 -13.7590 -2.3125 -7.9989 -12.4767 24.6024 -12.1258 -13.7590 -2.3125 -7.9989 35.3681 95.0434 99.4713 148.5923 34.2903 20.8994 37.0915 28.4965 44.0983 -13.7043 -2986.8595 -7250.0572 -1317.8127 -143.3451 -37.5982 -131.7049 -217.5078 -182.8839 -128.8065 -1988.3427 -733.6642 -1641.6351 -30.3688 81.3404 23.1483 0 -1014.2513899 3.928E-9 9.02E-6 -9.2761056,18.2913093,-9.0152037,-10.2294791,-1.7192913,-5.9470082 C01 [X(C20H21N3O1)] 1.018327 2.3362739 1.5240931 -0.000010017 -0.000019133 -0.000021424 0.000008103 0.000004293 0.000020431 -0.000002185 0.000015389 -0.000014337 -0.000006161 -0.000010708 -0.000000564 0.000009837 -0.000001179 -0.000007055 0.000002834 -0.000001311 0.000013334 0.000002229 0.000001477 -0.000007259 0.000001170 0.000002942 -0.000000243 0.000007286 0.000000882 -0.000002594 -0.000001527 0.000001649 0.000001704 -0.000004001 -0.000003083 0.000002100 0.000001393 0.000017763 0.000002381 0.000001067 0.000018719 -0.000016946 0.000003262 0.000000221 -0.000002372 -0.000002433 0.000008129 0.000002394 0.000005353 -0.000008597 -0.000001135 -0.000010746 0.000013488 0.000008908 0.000016218 -0.000015292 0.000010739 -0.000007547 0.000010570 -0.000002753 0.000004593 -0.000000086 -0.000003144 -0.000008963 -0.000001943 -0.000001429 -0.000009205 -0.000002715 0.000003279 0.000002206 -0.000005490 0.000005780 0.000006067 -0.000008298 0.000002004 -0.000021382 0.000010744 0.000003464 0.000013110 -0.000007079 0.000000421 0.000008085 -0.000006863 0.000001244 0.000006040 -0.000001053 -0.000000499 0.000008954 -0.000001368 0.000001948 -0.000001344 -0.000000548 -0.000000321 0.000001501 -0.000000625 0.000003366 0.000002567 -0.000016249 0.000026480 -0.000007344 0.000001612 0.000005427 -0.000003957 -0.000001016 -0.000000658 0.000001691 -0.000000369 0.000002418 0.000005747 -0.000000200 0.000002577 -0.000006532 0.000001556 0.000003676 -0.000003303 -0.000000185 0.000007708 -0.000005917 -0.000000987 0.000009786 -0.000000330 0.000000166 -0.000005101 0.000029573 -0.000025267 -0.000028407 -0.000010861 0.000008599 -0.000003257 -0.000000213 0.000005545 -0.000004271 -0.000007251 0.000004933 -0.000005709 -0.000017668 0.000010967 -0.000012090 298.2334999999999 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-.9937,-.3803,.4413;-.4727,1.0398,.2827;-.121,1.7569,1.4338;.3976,3.0457,1.3765;.594,3.6977,.1357;.216,2.9831,-1.0261;-.2934,1.691,-.947;-.5686,1.2018,-1.8755;.3163,3.4336,-2.0058;.6434,3.5444,2.3061;-.2541,1.2963,2.4105;-2.3662,-.6434,-.3339;-2.1644,-.78,-1.7905;-2.0175,-.867,-2.938;.0335,-1.4734,.167;.9024,-1.4368,-.9361;1.8095,-2.4616,-1.1689;1.8797,-3.5592,-.2968;1.0291,-3.6093,.8138;.1211,-2.5701,1.0303;-.535,-2.625,1.8953;1.0624,-4.4377,1.5113;2.4804,-2.4317,-2.0218;.882,-.5938,-1.6176;1.132,4.9706,.0604;1.1109,5.6789,-1.2111;1.3057,5.7442,1.2808;.0895,5.8276,-1.5947;1.6846,5.137,-1.9721;.3552,5.9209,1.8082;1.9895,5.2382,1.9724;2.9109,-5.6527,.2308;3.1986,-5.3727,1.2523;1.97,-6.2167,.2612;1.7452,6.7113,1.0321;1.5755,6.6578,-1.0837;-1.2946,-.4825,1.4898;3.6926,-6.2753,-.2073;-2.9232,-1.9266,.1443;-3.3753,-2.91,.5616;-3.4017,.4795,-.0526;-3.5289,.5827,1.0283;-3.034,1.4235,-.4569;-4.3659,.2398,-.5068;2.8049,-4.5091,-.6127; Gaussian 09 GINC-KIMIK2215 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 0 0 0 0 298.2334999999999 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-.9937,-.3803,.4413;-.4727,1.0398,.2827;-.121,1.7569,1.4338;.3976,3.0457,1.3765;.594,3.6977,.1357;.216,2.9831,-1.0261;-.2934,1.691,-.947;-.5686,1.2018,-1.8755;.3163,3.4336,-2.0058;.6434,3.5444,2.3061;-.2541,1.2963,2.4105;-2.3662,-.6434,-.3339;-2.1644,-.78,-1.7905;-2.0175,-.867,-2.938;.0335,-1.4734,.167;.9024,-1.4368,-.9361;1.8095,-2.4616,-1.1689;1.8797,-3.5592,-.2968;1.0291,-3.6093,.8138;.1211,-2.5701,1.0303;-.535,-2.625,1.8953;1.0624,-4.4377,1.5113;2.4804,-2.4317,-2.0218;.882,-.5938,-1.6176;1.132,4.9706,.0604;1.1109,5.6789,-1.2111;1.3057,5.7442,1.2808;.0895,5.8276,-1.5947;1.6846,5.137,-1.9721;.3552,5.9209,1.8082;1.9895,5.2382,1.9724;2.9109,-5.6527,.2308;3.1986,-5.3727,1.2523;1.97,-6.2167,.2612;1.7452,6.7113,1.0321;1.5755,6.6578,-1.0837;-1.2946,-.4825,1.4898;3.6926,-6.2753,-.2073;-2.9232,-1.9266,.1443;-3.3753,-2.91,.5616;-3.4017,.4795,-.0526;-3.5289,.5827,1.0283;-3.034,1.4235,-.4569;-4.3659,.2398,-.5068;2.8049,-4.5091,-.6127; 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 42 43 44 45 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 12 1 1 1 1 1 1 12 14 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 0 1 1 1 1 1 1 0 2 0 1 1 1 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-328601.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 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 32 32 39 41 41 41 2 12 15 37 3 7 4 11 5 10 6 25 7 9 8 13 39 41 14 16 20 17 24 18 23 19 45 20 22 21 26 27 28 29 36 30 31 35 33 34 38 45 40 42 43 44 1.521 1.5981 1.5249 1.0956 1.4011 1.403 1.3904 1.088 1.4153 1.0832 1.4154 1.384 1.3911 1.083 1.085 1.4769 1.4783 1.5532 1.1601 1.4048 1.3984 1.3883 1.0842 1.4037 1.0856 1.3998 1.3631 1.3969 1.0835 1.087 1.4556 1.4554 1.1012 1.0964 1.0911 1.1012 1.0963 1.091 1.0975 1.0974 1.0911 1.4249 1.16 1.0933 1.0907 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 A73 A74 A75 A76 2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 39 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 33 33 33 34 34 38 12 12 12 42 42 43 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 32 32 32 41 41 41 41 41 41 45 12 15 37 15 37 37 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 39 41 39 41 41 16 20 20 17 24 24 18 23 23 19 45 45 20 22 22 19 21 21 26 27 27 28 29 36 29 36 36 30 31 35 31 35 35 34 38 45 38 45 45 42 43 44 43 44 44 32 113.4085 114.8231 106.315 111.9208 102.2998 106.8741 118.5704 124.6522 116.7688 122.2914 119.347 118.3616 120.9875 118.4244 120.587 116.7447 121.6911 121.5641 121.3334 120.5171 118.1494 121.8568 120.5529 117.581 112.1043 108.032 111.4537 106.8724 109.6695 108.5275 122.6316 119.5581 117.8079 121.1039 120.147 118.745 120.3812 121.0112 118.6071 119.3746 115.778 124.8463 119.4314 121.2903 119.2782 121.898 119.5421 118.5596 119.3081 119.3156 118.3939 112.5469 110.9911 109.1767 108.0768 108.3323 107.5599 112.5788 110.981 109.1539 108.0778 108.3379 107.5532 109.2773 109.3549 111.4488 109.396 111.4092 105.8775 108.9548 109.4982 110.7637 108.9073 109.2131 109.4739 118.2025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 12 12 12 12 13 39 13 39 14 40 14 40 5 17 5 17 -1 -1 -2 -2 179.5064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4912 181.1252 177.8605 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 D99 12 12 15 15 37 37 2 2 2 15 15 15 37 37 37 2 2 12 12 37 37 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 39 39 39 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 45 45 17 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 33 34 38 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 32 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 41 41 41 41 41 41 41 41 41 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 45 45 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 45 45 45 3 7 3 7 3 7 13 39 41 13 39 41 13 39 41 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 42 43 44 42 43 44 42 43 44 17 24 17 24 19 21 19 21 18 23 18 23 19 45 19 45 20 22 20 22 32 32 15 21 15 21 28 29 36 28 29 36 30 31 35 30 31 35 18 18 18 129.1092 -51.9936 -100.4648 78.4325 17.4805 -163.6222 75.5073 -166.9982 -47.856 -56.3545 61.14 -179.7179 -170.4327 -52.9382 66.204 -44.5731 136.0152 86.573 -92.8387 -162.2022 18.386 178.196 -1.7359 -0.788 179.2801 -178.5477 2.5887 0.3676 -178.4959 0.0562 179.6837 179.9887 -0.3838 1.0705 -178.7933 -178.5489 1.5873 -1.485 178.4514 178.379 -1.6846 -170.0235 -9.8625 10.1192 170.2802 0.7902 179.6861 -179.1477 -0.2518 -54.2708 64.7462 -174.4252 -179.0091 -59.9921 60.8364 64.5761 -176.4069 -55.5783 -178.8224 1.9177 0.599 -178.6608 178.9656 -0.8279 -0.4743 179.7322 -0.2616 -179.9951 179.0084 -0.7252 -0.2196 -179.8721 179.5202 -0.1322 0.343 -179.5054 179.9617 0.1133 -179.385 0.9841 0.0089 179.8044 179.8604 -0.3441 59.7984 -61.4767 -179.8733 -100.5449 138.18 19.7834 -60.0485 61.243 179.6111 100.2933 -138.4152 -20.0471 -61.7453 60.601 179.4419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00184 0.00270 0.00324 0.00343 0.00400 0.00535 0.00976 0.01338 0.01417 0.01428 0.01515 0.01551 0.01749 0.01752 0.01918 0.02033 0.02057 0.02167 0.02177 0.02322 0.02354 0.02647 0.02712 0.02745 0.02771 0.02901 0.03140 0.04731 0.04750 0.04801 0.05024 0.05490 0.05880 0.06066 0.06441 0.06460 0.06547 0.06623 0.06972 0.07177 0.07942 0.08810 0.09017 0.09044 0.09570 0.11338 0.11903 0.12024 0.12258 0.12494 0.12609 0.12808 0.12923 0.13117 0.13379 0.13397 0.13553 0.14906 0.15972 0.16717 0.16799 0.17343 0.17842 0.17962 0.18251 0.18530 0.18583 0.18809 0.18881 0.18993 0.19271 0.19649 0.20030 0.20091 0.21123 0.21945 0.22370 0.24168 0.24279 0.25945 0.27379 0.28787 0.29004 0.29237 0.29907 0.31572 0.31961 0.32027 0.32701 0.33056 0.33128 0.33243 0.33304 0.33474 0.34290 0.34636 0.34655 0.34848 0.34857 0.35015 0.35496 0.35570 0.35765 0.35868 0.36027 0.36327 0.36444 0.36770 0.36953 0.37308 0.37565 0.37609 0.39413 0.39760 0.40651 0.40881 0.42258 0.44739 0.45821 0.46189 0.47329 0.50287 0.50563 0.51827 0.53669 0.55472 1.26882 1.27002 Angle between quadratic step and forces= 77.82 degrees. 1 2 3 0.00145991 0.00000206 0.00000000 0.00000105 0.00000038 0.00000038 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 R44 R45 R46 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D99 2.87420 3.01988 2.88156 2.07046 2.64773 2.65123 2.62750 2.05610 2.67451 2.04688 2.67472 2.61530 2.62884 2.04655 2.05042 2.79088 2.79367 2.93505 2.19231 2.65461 2.64266 2.62343 2.04884 2.65254 2.05140 2.64524 2.57588 2.63977 2.04751 2.05413 2.75071 2.75030 2.08089 2.07185 2.06183 2.08106 2.07178 2.06176 2.07404 2.07380 2.06194 2.69274 2.19215 2.06597 2.06117 2.06450 1.97935 2.00404 1.85555 1.95339 1.78547 1.86530 2.06944 2.17559 2.03800 2.13439 2.08300 2.06580 2.11163 2.06690 2.10464 2.03758 2.12391 2.12169 2.11767 2.10342 2.06210 2.12680 2.10404 2.05218 1.95659 1.88551 1.94523 1.86528 1.91409 1.89416 2.14032 2.08668 2.05613 2.11366 2.09696 2.07249 2.10105 2.11204 2.07009 2.08348 2.02071 2.17898 2.08447 2.11691 2.08180 2.12752 2.08640 2.06925 2.08232 2.08245 2.06636 1.96431 1.93716 1.90549 1.88630 1.89075 1.87727 1.96487 1.93698 1.90509 1.88631 1.89085 1.87716 1.90725 1.90860 1.94515 1.90932 1.94446 1.84791 1.90162 1.91110 1.93319 1.90079 1.90613 1.91068 2.06302 3.13298 3.16762 3.16123 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0.00005 0.00013 -0.00015 0.00003 0.00005 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00005 -0.00005 0.00000 0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00033 0.00031 0.00074 -0.00012 0.00013 0.00005 -0.00005 -0.00009 0.00009 -0.00014 0.00015 0.00005 -0.00005 -0.00008 0.00008 0.00005 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00011 0.00003 0.00005 -0.00006 -0.00010 -0.00002 -0.00001 0.00003 -0.00010 0.00008 -0.00011 0.00005 0.00003 0.00019 0.00017 0.00010 0.00008 -0.00010 0.00003 0.00000 -0.00019 -0.00006 -0.00009 -0.00016 -0.00003 -0.00006 -0.00064 -0.00070 -0.00051 -0.00057 -0.00054 -0.00060 -0.00004 0.00007 -0.00002 0.00009 0.00005 0.00005 0.00002 0.00002 0.00008 0.00011 -0.00003 0.00000 -0.00014 -0.00030 -0.00017 -0.00032 0.00015 0.00015 0.00030 0.00030 -0.00237 0.00224 -0.00253 0.00208 -0.00009 -0.00009 -0.00009 -0.00009 -0.00002 -0.00001 0.00001 -0.00005 -0.00005 -0.00002 -0.00014 -0.00014 -0.00011 -0.00017 -0.00014 -0.00011 -0.00009 0.00017 0.00024 0.00011 0.00018 0.00000 0.00002 -0.00002 -0.00001 0.00011 0.00001 0.00010 -0.00001 -0.00011 -0.00022 0.00000 -0.00011 -0.00139 -0.00150 0.00000 -0.00008 0.00011 0.00004 0.00023 0.00030 0.00007 -0.00425 -0.00419 -0.00441 0.00002 -0.00004 0.00018 0.00451 0.00445 0.00467 0.00124 0.00125 0.00122 2.87423 3.01980 2.88154 2.07048 2.64773 2.65124 2.62747 2.05612 2.67455 2.04689 2.67474 2.61504 2.62882 2.04656 2.05042 2.79091 2.79371 2.93495 2.19230 2.65462 2.64265 2.62340 2.04883 2.65256 2.05140 2.64523 2.57585 2.63977 2.04751 2.05414 2.75060 2.75019 2.08086 2.07192 2.06182 2.08102 2.07186 2.06174 2.07403 2.07380 2.06193 2.69280 2.19215 2.06599 2.06118 2.06452 1.97940 2.00402 1.85549 1.95346 1.78543 1.86527 2.06948 2.17555 2.03800 2.13441 2.08297 2.06580 2.11160 2.06695 2.10461 2.03760 2.12389 2.12169 2.11766 2.10339 2.06214 2.12680 2.10405 2.05217 1.95668 1.88538 1.94528 1.86541 1.91394 1.89419 2.14037 2.08667 2.05610 2.11367 2.09699 2.07246 2.10109 2.11205 2.07004 2.08343 2.02071 2.17903 2.08448 2.11693 2.08177 2.12755 2.08639 2.06923 2.08264 2.08276 2.06710 1.96419 1.93729 1.90554 1.88624 1.89067 1.87737 1.96473 1.93713 1.90515 1.88626 1.89077 1.87724 1.90730 1.90865 1.94510 1.90932 1.94444 1.84789 1.90173 1.91114 1.93324 1.90073 1.90603 1.91066 2.06301 3.13301 3.16752 3.16131 3.10414 2.25343 -0.90743 -1.75325 1.36907 0.30520 -2.85567 1.31775 -2.91464 -0.83524 -0.98376 1.06703 -3.13675 -2.97477 -0.92398 1.15542 -0.77858 2.37322 1.51047 -1.62091 -2.83150 0.32030 3.11007 -0.03023 -0.01377 3.12912 -3.11620 0.04523 0.00644 -3.11532 0.00106 3.13618 3.14137 -0.00670 0.01854 -3.12083 -3.11644 0.02738 -0.02577 3.11471 3.11360 -0.02910 -2.96984 -0.16990 0.17408 2.97403 0.01370 3.13602 -3.12681 -0.00449 -0.94722 1.13002 -3.04428 -3.12435 -1.04711 1.06177 1.12693 -3.07902 -0.97014 -3.12121 0.03333 0.01035 -3.11830 3.12371 -0.01421 -0.00817 3.13710 -0.00457 -3.14149 3.12426 -0.01266 -0.00372 -3.13935 3.13332 -0.00231 0.00588 -3.13319 3.14092 0.00186 -3.13225 0.01568 0.00015 3.13810 3.13927 -0.00597 1.04391 -1.07267 -3.13931 -1.75909 2.40751 0.34088 -1.04802 1.06885 3.13499 1.75496 -2.41135 -0.34522 -1.07642 1.05894 3.13308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006288 0.001460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.401245e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0492036568 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.520961 0.000000 2.512919 1.401120 0.000000 3.814259 2.444971 1.390415 0.000000 4.386848 2.867740 2.441843 1.415291 0.000000 3.863853 2.442078 2.769134 2.410263 1.415403 0.000000 2.590027 1.402969 2.387919 2.776926 2.446714 1.391121 0.000000 2.837498 2.166395 3.385292 3.861279 3.409743 2.123735 1.085037 0.000000 4.717082 3.404453 3.851410 3.405432 2.175543 1.082987 2.128284 2.404432 0.000000 4.643429 3.407815 2.130784 1.083161 2.176326 3.406065 3.859425 4.943977 4.325702 0.000000 2.690002 2.154359 1.088043 2.134100 3.414716 3.856995 3.380825 4.298592 4.939350 2.422869 0.000000 1.598051 2.607364 3.731924 4.916693 5.275239 4.505352 3.181482 3.002113 5.158814 5.793529 3.969276 0.000000 2.551685 3.235951 4.583422 5.588401 5.600780 4.517901 3.212182 2.545830 4.894391 6.585328 5.060524 1.476868 0.000000 3.564332 4.049049 5.440074 6.305334 6.091304 4.844279 3.671529 2.740069 4.981082 7.351293 6.032911 2.636852 1.160118 0.000000 1.524855 2.566287 3.473299 4.692353 5.201471 4.617091 3.370685 3.419227 5.374046 5.488722 3.575933 2.588123 3.023830 3.770352 0.000000 2.570734 3.083829 4.106567 5.069134 5.254208 4.473799 3.348621 3.163576 5.020831 5.949061 4.472959 3.417021 3.250648 3.585814 1.404760 0.000000 3.844796 4.424434 5.319515 6.229246 6.412210 5.674940 4.660025 4.424351 6.138732 7.036168 5.585047 4.630298 4.359597 4.507593 2.432180 1.388259 0.000000 4.348171 5.198150 5.937972 6.972956 7.382601 6.789865 5.719283 5.581529 7.366484 7.665833 5.954741 5.150834 5.129328 5.423301 2.823867 2.422518 1.403664 0.000000 3.828392 4.914411 5.523000 6.708555 7.351234 6.892468 5.739554 5.738565 7.619769 7.317843 5.316106 4.652064 4.998567 5.556783 2.443654 2.792495 2.420185 1.399799 0.000000 2.526788 3.733999 4.352544 5.633286 6.348922 5.922495 4.715770 4.811066 6.730593 6.267972 4.122474 3.429228 4.047809 4.818862 1.398433 2.400384 2.774753 2.415051 1.396908 0.000000 2.713503 4.004371 4.425572 5.770272 6.659327 6.367833 5.173474 5.372556 7.256050 6.294333 3.964966 3.499930 4.432198 5.352512 2.153182 3.390419 3.861688 3.392446 2.141207 1.087000 0.000000 4.672820 5.819764 6.307201 7.514170 8.264177 7.888223 6.741151 6.777519 8.653628 8.032555 5.951590 5.436671 5.890119 6.483244 3.413650 3.875722 3.412716 2.169985 1.083493 2.146091 2.446481 0.000000 4.726979 5.107160 6.021092 6.774155 6.766321 5.953118 5.083905 4.745481 6.251868 7.603915 6.404787 5.434736 4.935118 4.849570 3.420040 2.158368 1.085555 2.146592 3.396122 3.860203 4.947076 4.303206 0.000000 2.793354 2.848679 3.980337 4.737670 4.644767 3.686157 2.655484 2.322623 4.085440 5.707635 4.592270 3.492991 3.056941 3.197643 2.163018 1.084201 2.133177 3.396159 3.876420 3.390626 4.298155 4.959701 2.469059 0.000000 5.770256 4.251539 3.712620 2.444659 1.383958 2.443244 3.715083 4.565461 2.701198 2.704790 4.576494 6.626397 6.881918 7.279182 6.537797 6.488429 7.563553 8.569940 8.613464 7.669687 7.989863 9.519773 7.806890 5.817224 0.000000 6.623755 5.124515 4.888218 3.760030 2.450790 2.846467 4.236151 4.827717 2.510795 4.140676 5.846884 7.268491 7.265026 7.457732 7.363123 7.124044 8.170546 9.315044 9.506686 8.605201 9.017372 10.476647 8.265291 6.290015 1.455612 0.000000 6.595598 5.127426 4.237553 2.848735 2.450696 3.759368 4.893697 5.840287 4.137546 2.515715 4.846909 7.542608 8.002461 8.517603 7.413017 7.526221 8.578492 9.453691 9.369213 8.401988 8.591193 10.187456 8.895698 6.982162 1.455396 2.500360 0.000000 6.622443 5.173352 5.077997 4.081849 2.790234 2.903488 4.204431 4.680820 2.439549 4.553669 6.057379 7.035152 6.984149 7.145706 7.510744 7.339314 8.476468 9.643733 9.784577 8.798434 9.166014 10.768964 8.609001 6.470124 2.135546 1.101159 3.123229 0.000000 6.590803 5.150270 5.126906 4.152458 2.775635 2.773262 4.103409 4.535626 2.185086 4.682275 6.141390 7.246052 7.061029 7.119398 7.141383 6.700696 7.641941 8.858259 9.202607 8.417730 8.951621 10.207668 7.610576 5.797538 2.112869 1.096374 3.330794 1.778709 0.000000 6.587441 5.180594 4.207829 2.907745 2.792348 4.084562 5.089610 6.057570 4.553574 2.445181 4.703303 7.421937 8.012612 8.615830 7.581133 7.871925 9.013644 9.830006 9.605635 8.529808 8.592603 10.387052 9.431491 7.379415 2.135811 3.121857 1.101247 3.414561 4.083291 0.000000 6.543087 5.152141 4.106508 2.774167 2.773797 4.149917 5.129996 6.135398 4.677816 2.189111 4.556757 7.673600 8.223931 8.800081 7.220188 7.361846 8.317905 9.086047 8.974560 8.083817 8.258846 9.731192 8.661577 6.937366 2.112528 3.331772 1.096338 4.084299 3.957612 1.778763 0.000000 6.564144 7.499403 8.095825 9.126441 9.633610 9.133443 8.098443 7.970376 9.710597 9.697152 7.940848 7.297922 7.320346 7.565268 5.074433 4.813481 3.654484 2.392555 2.838411 4.233782 4.879700 2.555871 3.954041 5.755499 10.772509 11.563912 11.557188 11.962001 11.080326 11.956965 11.067696 0.000000 6.569413 7.452464 7.866694 8.873068 9.502766 9.160084 8.180903 8.197473 9.822141 9.335651 7.598602 7.473260 7.688534 8.066461 5.138122 5.055013 4.033145 2.725416 2.829983 4.168386 4.680077 2.346170 4.459276 6.036661 10.614832 11.513677 11.276961 11.967388 11.096957 11.659365 10.703837 1.097532 0.000000 6.548165 7.656587 8.326201 9.460882 10.010145 9.453544 8.313470 8.126659 10.049970 10.060800 8.124716 7.086448 7.131595 7.399556 5.124174 5.041860 4.021341 2.716868 2.826495 4.160239 4.673887 2.356043 4.449527 6.027457 11.220348 12.017061 12.022610 12.330613 11.574709 12.341893 11.581997 1.097407 1.790013 0.000000 7.625107 6.135726 5.309396 3.920570 3.348243 4.524845 5.768533 6.645527 4.691877 3.586948 5.934569 8.535870 8.909086 9.346141 8.406422 8.424706 9.433515 10.357030 10.347702 9.422428 9.649377 11.180209 9.667590 7.818614 2.085793 2.549547 1.091036 3.228392 3.392327 1.777396 1.764599 12.444656 12.173097 12.952881 0.000000 7.646096 6.133933 5.764973 4.526300 3.348597 3.918596 5.308574 5.915487 3.582084 4.696087 6.656052 8.331115 8.355124 8.542330 8.370165 8.123911 9.122865 10.251854 10.455289 9.578073 9.974955 11.406555 9.182551 7.304267 2.086297 1.091075 2.549247 1.777293 1.764735 3.224230 3.395085 12.452336 12.362265 12.950567 2.123308 0.000000 1.095639 2.109503 2.528956 3.914718 4.782703 4.541164 3.415351 3.832688 5.490961 4.542929 2.257103 2.121359 3.406716 4.502899 2.120262 3.409225 4.541058 4.768059 3.953894 2.563825 2.309044 4.604349 5.511947 3.795532 6.137387 7.144524 6.751054 7.158704 7.241499 6.620222 6.613972 6.782486 6.645266 6.711745 7.823090 8.114517 0.000000 7.558602 8.432111 9.041765 10.012337 10.448882 9.923495 8.938535 8.766237 10.435391 10.584937 8.930758 8.273033 8.185906 8.325353 6.048724 5.632711 4.360609 3.266737 3.904400 5.293014 5.968050 3.639722 4.419869 6.493705 11.536792 12.270929 12.344246 12.703818 11.721210 12.804253 11.841135 1.091132 1.785756 1.786109 13.190165 13.134556 7.829971 0.000000 2.490358 3.850077 4.804519 6.104925 6.633471 5.943841 4.603670 4.405743 6.621892 6.879366 4.758859 1.478348 2.373613 3.382862 2.991298 4.005321 4.940569 5.091938 4.347440 3.235190 3.042595 4.905080 5.843434 4.400002 8.001376 8.715177 8.832636 8.498665 8.695103 8.666028 8.877524 6.922998 7.111960 6.508566 9.858757 9.769286 2.558916 7.924848 0.000000 3.476463 4.909554 5.756054 7.097226 7.720017 7.081464 5.739652 5.542929 7.775716 7.800869 5.554649 2.637774 3.396413 4.273707 3.720141 4.765760 5.484319 5.364062 4.466684 3.543974 3.150833 4.788470 6.418050 5.313961 9.092347 9.850798 9.865319 9.643659 9.837509 9.667328 9.857257 6.866419 7.053957 6.292522 10.909234 10.897809 3.329265 7.865795 1.160038 0.000000 2.604163 3.000846 3.821556 4.802381 5.133976 4.505903 3.453870 3.445479 5.134741 5.596444 4.079407 1.553159 2.477419 3.471973 3.957621 4.793569 6.087121 6.653138 6.091048 4.783572 4.653015 6.823036 6.852137 4.685198 6.382527 6.981352 7.187076 6.570250 7.158696 6.869224 7.470664 8.805291 8.917150 8.590229 8.154908 8.000491 2.782896 9.796945 2.461105 3.444852 0.000000 2.774711 3.178815 3.627265 4.648179 5.243875 4.899657 3.949510 4.192740 5.667416 5.273792 3.625465 2.170398 3.415327 4.485249 4.202350 5.251061 6.526387 6.940016 6.196246 4.823043 4.472606 6.820405 7.382471 5.276420 6.474131 7.246670 7.076575 6.890715 7.544860 6.647683 7.281339 8.999236 8.987538 8.778184 8.085564 8.211194 2.517854 10.035314 2.728470 3.527096 1.093262 0.000000 2.867574 2.693321 3.488740 4.215332 4.322671 3.649463 2.796879 2.853052 4.202915 5.065155 3.995719 2.175516 2.718439 3.526373 4.265025 4.889357 6.249796 6.999775 6.591775 5.302286 5.307326 7.416732 6.907913 4.555342 5.495888 5.988123 6.365588 5.517871 6.192825 6.069981 6.759359 9.267477 9.378392 9.161127 7.281417 7.002809 3.232302 10.226408 3.405352 4.464628 1.090725 1.776991 0.000000 3.557433 4.052187 4.907882 5.840539 6.080372 5.365570 4.345744 4.149563 5.862709 6.627727 5.151144 2.192922 2.744942 3.556813 4.769089 5.545352 6.772897 7.313322 6.757647 5.512825 5.352903 7.444423 7.503608 5.428570 7.275246 7.750857 8.103149 7.228951 7.920772 7.741068 8.457081 9.392432 9.582131 9.078508 9.032992 8.765013 3.733826 10.367051 2.683033 3.470478 1.092484 1.781807 1.782612 0.000000 5.708499 6.506524 7.211958 8.174807 8.532262 7.937700 6.939223 6.751978 8.439263 8.834596 7.224954 6.462328 6.323566 6.475160 4.183781 3.628117 2.343601 1.363097 2.449064 3.696241 4.581966 2.748150 2.531142 4.476312 9.649645 10.345207 10.533919 10.732429 9.805618 10.983981 10.117195 1.424936 2.092551 2.091973 11.389733 11.244300 6.118807 2.017855 6.328777 6.490805 7.982598 8.290691 8.325376 8.601407 0.000000 0.3473151 0.1341528 0.1128459 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= 402 RedAO= T EigKep= 3.89D-04 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 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= 394 395 395 395 395 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1014.25138993531 -1014.25138994 1 1.004535444301e+03 -6.202486576685e+03 2.258949674984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3314271910. IVT= 763192 IEndB= 763192 NGot= 5502926848 MDV= 2221380151 LenX= 2221380151 LenY= 2221218106 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= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 5502925992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3313522546. 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= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 3.14D+02 6.40D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 5.50D+01 1.13D+00. 135 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 9.76D-01 7.42D-02. 135 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 5.11D-03 7.21D-03. 135 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 7.66D-06 2.42D-04. 100 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 6.37D-09 6.20D-06. 9 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 5.29D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.00D-09 XBig12= 5.25D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 787 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.353 7.543 368.468 -18.129 -18.463 253.881 266.020 16.897 412.544 -35.983 -30.665 358.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6658.300S 2024-07-12T08:41:19.000 -10.25066 -10.25053 -10.24918 -10.23693 -10.23099 -10.23050 -10.21486 -10.21466 -10.20944 -10.19754 -10.19484 -10.19402 -10.19282 -10.19135 -10.19107 -10.18985 -10.18723 -10.18513 -10.18464 -1.06472 -0.94772 -0.93525 -0.91876 -0.87440 -0.84896 -0.83961 -0.78047 -0.75479 -0.75047 -0.74567 -0.72040 -0.71643 -0.69184 -0.67929 -0.64175 -0.61893 -0.60477 -0.58601 -0.58555 -0.56927 -0.53461 -0.52501 -0.50060 -0.49081 -0.48587 -0.47199 -0.46611 -0.46296 -0.45648 -0.45361 -0.44370 -0.43775 -0.42489 -0.42183 -0.42035 -0.41668 -0.41272 -0.40616 -0.40224 -0.39301 -0.38774 -0.38260 -0.38095 -0.37660 -0.37409 -0.37059 -0.36030 -0.35671 -0.35372 -0.34435 -0.34401 -0.33489 -0.32999 -0.32639 -0.31575 -0.28441 -0.25414 -0.25190 -0.22163 -0.19250 -0.02086 -0.00782 -0.00178 0.00185 0.00810 0.01923 0.03269 0.05205 0.07875 0.09169 0.09797 0.10879 0.11091 0.11265 0.12461 0.13057 0.13550 0.14489 0.14741 0.15105 0.16023 0.16165 0.16474 0.16849 0.17123 0.17373 0.17539 0.17814 0.18103 0.18416 0.18945 0.20153 0.20943 0.21423 0.21634 0.22974 0.24954 0.25173 0.25595 0.25989 0.26981 0.28817 0.31647 0.32427 0.33058 0.34199 0.35056 0.35792 0.36264 0.37796 0.39437 0.40830 0.46488 0.47691 0.48427 0.49554 0.50107 0.50371 0.50837 0.51349 0.52114 0.52581 0.53170 0.53578 0.54206 0.54871 0.55261 0.55707 0.56065 0.56721 0.57699 0.57937 0.58600 0.58841 0.59094 0.59561 0.60030 0.60468 0.61016 0.61358 0.62208 0.63262 0.63459 0.64762 0.64930 0.65422 0.67032 0.67672 0.68543 0.70072 0.70572 0.70650 0.72025 0.72915 0.73799 0.74229 0.75082 0.76161 0.77289 0.78099 0.78400 0.80597 0.81096 0.82013 0.82490 0.82815 0.83294 0.84430 0.84659 0.85087 0.85439 0.85816 0.85970 0.86668 0.87238 0.87430 0.88173 0.89121 0.89680 0.90290 0.90892 0.91248 0.92482 0.93575 0.93795 0.93963 0.94719 0.95091 0.96209 0.96717 0.97018 0.97445 0.97882 0.99073 0.99310 1.00124 1.01326 1.03014 1.03462 1.04298 1.04760 1.05148 1.06623 1.08153 1.09032 1.10773 1.14600 1.17500 1.17753 1.18431 1.19574 1.20891 1.22159 1.24789 1.25479 1.25917 1.28839 1.30117 1.32263 1.33989 1.34318 1.35304 1.37191 1.38089 1.40252 1.40740 1.42547 1.43365 1.44935 1.45011 1.46653 1.47777 1.48927 1.50562 1.50677 1.51443 1.51793 1.52225 1.52774 1.55526 1.56922 1.57224 1.59497 1.60374 1.60767 1.61964 1.65686 1.67509 1.68589 1.68994 1.71342 1.74379 1.77771 1.78968 1.79636 1.79875 1.82294 1.83148 1.83597 1.84344 1.86047 1.87841 1.89248 1.89632 1.90874 1.92052 1.93441 1.94108 1.94548 1.95915 1.96088 1.97091 1.97442 1.97735 1.98699 1.99239 2.00200 2.01374 2.03022 2.03769 2.05116 2.05688 2.06496 2.06630 2.08469 2.09741 2.10346 2.10422 2.11066 2.13354 2.14753 2.15155 2.15525 2.15650 2.16244 2.17372 2.19978 2.21258 2.22082 2.24039 2.24780 2.25187 2.25981 2.27761 2.29688 2.30594 2.31031 2.31701 2.32365 2.35192 2.35766 2.36795 2.40673 2.42675 2.44260 2.45417 2.49099 2.51688 2.52667 2.54499 2.56182 2.57651 2.58025 2.60357 2.60464 2.64068 2.64994 2.66492 2.66587 2.68760 2.69895 2.71003 2.74745 2.77487 2.78738 2.80374 2.82131 2.83020 2.84572 2.86722 2.89471 2.91044 2.93734 2.96385 2.98061 2.99430 2.99916 3.17496 3.18313 3.21115 3.33796 3.41527 3.42313 4.04705 4.04750 4.07106 4.08323 4.09428 4.11254 4.12896 4.14100 4.18260 4.22443 4.27099 4.27644 4.30379 4.33036 4.34445 4.36288 4.37233 4.42287 4.46767 4.52937 4.56984 4.75897 4.77731 4.97459 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 42 43 44 45 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H C H H H H H H C N C H H H O -0.292205 0.168418 -0.207464 -0.203976 0.365152 -0.212719 -0.219031 0.152819 0.143438 0.140959 0.139123 -0.069921 0.417219 -0.513737 0.157893 -0.181034 -0.188991 0.377126 -0.204167 -0.198860 0.146763 0.152135 0.147230 0.149026 -0.474946 -0.318442 -0.318254 0.157063 0.169401 0.156478 0.168857 -0.226038 0.162472 0.164863 0.168698 0.168583 0.176301 0.178348 0.395426 -0.505073 -0.444467 0.187651 0.196482 0.188750 -0.517349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 12 13 14 15 16 17 18 19 20 25 26 27 32 39 40 41 45 C C C C C C C C C N C C C C C C N C C C C N C O -0.115904 0.168418 -0.068340 -0.063017 0.365152 -0.069281 -0.066212 -0.069921 0.417219 -0.513737 0.157893 -0.032008 -0.041761 0.377126 -0.052032 -0.052097 -0.474946 0.176605 0.175779 0.279645 0.395426 -0.505073 0.128416 -0.517349 0.00000 1.01832814e+00 2.33627290e+00 1.52409417e+00 2.19352998e+02 7.54283977e+00 3.68467776e+02 -1.81290855e+01 -1.84631162e+01 2.53881331e+02 -2.3080 -0.0006 0.0002 0.0007 6.2451 7.8707 21.6809 31.5948 42.4822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6063 31.5417 42.4580 51.3569 57.3164 80.6326 88.8711 89.7208 96.3882 131.2720 139.4078 148.2274 158.9409 182.5991 186.6758 224.3165 238.3417 242.6348 251.2349 262.4928 277.4469 301.9916 311.2695 336.5913 364.6219 402.8057 426.6570 430.2143 437.1414 465.0796 476.1298 489.1017 517.9338 533.4138 546.1961 569.5585 591.7205 595.7054 631.3782 647.4148 651.1423 717.9812 728.2228 759.0039 774.3919 787.6917 820.2995 823.6706 828.2402 842.4649 851.1459 888.7181 913.2374 948.2836 951.9271 959.2999 964.8557 967.9497 971.5838 1027.3354 1031.8933 1065.4424 1078.2176 1089.5810 1153.3669 1154.4464 1156.4748 1160.2210 1176.5684 1184.5537 1191.7566 1203.2015 1216.0101 1220.1117 1224.4891 1237.6057 1260.5393 1281.9951 1289.8054 1306.9890 1341.2496 1354.4327 1374.7930 1383.0091 1394.9594 1410.5081 1442.1241 1470.3244 1474.8685 1486.8593 1499.2517 1510.6616 1511.5659 1512.6125 1516.7896 1517.7737 1520.2706 1528.7475 1537.0831 1553.3701 1563.9448 1576.1654 1608.1815 1630.0277 1668.6854 1673.2823 2362.1923 2365.7623 3000.2616 3008.3474 3030.6609 3065.2426 3074.1925 3075.4762 3081.3748 3093.6421 3148.4138 3158.9722 3160.9724 3161.9831 3174.6979 3180.2189 3188.4745 3208.3871 3211.5158 3228.9431 3233.0388 3233.5718 3236.2649 4.2757 3.8248 3.3463 5.5124 5.3968 2.9346 4.9088 3.3103 3.9353 10.6150 2.5250 5.7389 4.0492 3.8119 3.9626 1.4808 1.5790 2.0424 2.1064 1.7118 1.4855 2.6640 3.5380 3.5099 4.6199 5.9934 3.1666 3.1724 3.5249 6.1814 4.7901 3.7079 6.6906 2.8619 2.8338 3.3497 3.9226 11.6467 5.6164 6.8227 6.9972 4.3175 3.9130 5.1436 4.1049 4.6014 1.2590 1.2834 2.4030 2.1641 2.5169 4.6977 2.6374 1.3631 1.3852 1.4852 1.4055 1.7721 2.7216 2.9368 2.9445 6.3112 5.5808 1.5445 1.2459 1.3535 1.5895 1.6712 1.7619 1.2707 1.8268 2.2266 1.7932 1.5788 1.2303 1.6715 1.3173 3.1036 3.4857 2.2764 2.1385 1.9303 2.5932 1.6946 3.1907 1.5656 1.1803 1.4569 2.0749 1.9915 1.1897 1.1586 1.0812 1.0466 1.0531 1.0457 1.0502 1.0642 1.0807 1.0659 2.3059 2.3645 5.5052 6.2583 5.5190 5.3130 12.7021 12.6961 1.0484 1.0531 1.0340 1.0844 1.0908 1.0916 1.0341 1.1073 1.0985 1.0961 1.1054 1.1012 1.0896 1.1041 1.0895 1.0884 1.0883 1.0924 1.0916 1.0905 1.0916 0.0012 0.0022 0.0036 0.0086 0.0104 0.0112 0.0228 0.0157 0.0215 0.1078 0.0289 0.0743 0.0603 0.0749 0.0814 0.0439 0.0528 0.0708 0.0783 0.0695 0.0674 0.1431 0.2020 0.2343 0.3619 0.5729 0.3396 0.3459 0.3969 0.7878 0.6398 0.5226 1.0575 0.4798 0.4981 0.6402 0.8092 2.4351 1.3191 1.6849 1.7479 1.3113 1.2226 1.7458 1.4504 1.6821 0.4991 0.5130 0.9712 0.9049 1.0743 2.1861 1.2960 0.7222 0.7396 0.8053 0.7709 0.9783 1.5137 1.8262 1.8473 4.2211 3.8226 1.0804 0.9765 1.0628 1.2525 1.3254 1.4370 1.0506 1.5287 1.8992 1.5622 1.3848 1.0869 1.5084 1.2332 3.0053 3.4166 2.2911 2.2666 2.0863 2.8878 1.9097 3.6582 1.8352 1.4463 1.8557 2.6592 2.5940 1.5756 1.5579 1.4555 1.4109 1.4275 1.4193 1.4301 1.4654 1.5043 1.5153 3.3231 3.4610 8.3887 9.7970 9.0545 8.7645 41.7596 41.8661 5.5603 5.6153 5.5956 6.0031 6.0738 6.0836 5.7847 6.2437 6.4157 6.4442 6.5074 6.4866 6.4701 6.5793 6.5259 6.6009 6.6131 6.7107 6.7224 6.7181 6.7362 0.9190 1.3472 0.9812 1.1279 1.7004 4.5980 1.7208 7.7706 4.1805 14.1984 4.5892 4.5870 3.9925 0.8438 3.8869 0.4852 0.9852 2.7588 0.8845 1.2456 0.3280 0.4838 4.6925 1.7857 0.3708 11.4977 0.4124 0.3803 3.2291 0.1041 3.1212 5.6924 0.7128 1.5595 10.8042 29.5479 26.6623 0.0369 2.8357 2.8444 0.3560 1.7105 1.9045 3.4774 48.8566 1.6364 0.1275 3.9867 64.1054 23.1337 29.2691 2.8353 9.2992 1.1362 1.3539 0.5635 2.4242 6.0908 18.3442 0.4445 0.3659 91.4663 0.9917 37.4954 6.2054 57.6832 6.9124 11.5241 1.4758 1.2951 34.7595 45.5500 10.9616 12.1111 110.2880 19.4756 27.8919 59.9212 213.8392 153.2542 34.5859 41.2237 4.4556 30.6399 332.9459 9.6919 5.1000 2.2656 1.0257 1.7596 29.8363 40.5924 16.1815 9.5058 15.9481 7.7088 9.7703 52.8311 3.9705 84.0964 184.7822 215.9973 8.7281 10.4195 178.8397 158.7179 10.8228 14.5476 107.0021 120.6294 73.2533 14.5590 27.1938 66.7945 13.1412 48.0916 4.0584 54.3382 11.5232 32.0020 19.7322 7.2037 17.0802 12.7548 6.8171 8.7095 11.9607 19.8762 14.5208 -0.08 -0.01 -0.02 -0.07 -0.01 -0.01 0.01 -0.05 -0.01 0.06 -0.07 0.00 0.03 -0.05 0.00 -0.06 0.00 0.00 -0.11 0.02 0.00 -0.18 0.05 0.00 -0.10 0.02 0.01 0.13 -0.11 0.00 0.04 -0.07 -0.02 -0.07 -0.02 -0.03 -0.07 -0.01 -0.03 -0.08 0.00 -0.03 -0.06 0.01 -0.02 -0.08 0.02 -0.03 -0.04 0.05 -0.02 0.02 0.08 0.02 0.04 0.07 0.03 0.00 0.04 0.01 0.01 0.04 0.02 0.09 0.09 0.05 -0.05 0.05 -0.03 -0.13 0.00 -0.06 0.10 -0.08 0.01 0.08 -0.05 0.03 0.22 -0.12 0.02 0.08 0.02 0.07 0.02 -0.06 -0.01 0.26 -0.09 0.09 0.23 -0.18 -0.04 0.16 0.17 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