Gaussian 16 GINC-HAMILTON28 APULGAR Optimization CONF108 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 85 85 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C20H19NO3)] C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 302.2188999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8362,1.5204,.5093;3.487,-1.0908,-.0248;-2.6434,1.9682,.1525;1.3622,-1.8886,-.405;3.4611,-.1887,-1.137;3.6752,1.2185,-.5922;4.5631,-.5618,-2.1037;1.4949,1.6261,.3398;.7256,1.5322,1.4985;.868,1.8326,-.8851;-1.2704,1.8375,.2104;2.3303,-1.6018,.4399;-.653,1.6366,1.435;-.515,1.9346,-.9448;-3.3793,.894,-.2678;2.2494,-1.8433,1.8126;-4.7131,1.143,-.5747;-2.8606,-.3903,-.3769;1.0895,-2.4084,2.3002;.2449,-2.4257,.0831;.053,-2.7075,1.4204;-5.5245,.1013,-.9954;-3.6869,-1.4227,-.8031;-5.0172,-1.1872,-1.1164;2.4994,-.2648,-1.6458;4.6904,1.3134,-.2033;3.5693,1.9481,-1.401;4.3999,-1.5582,-2.5124;4.5809,.1391,-2.9375;5.5421,-.5397,-1.6241;1.2128,1.3706,2.4517;1.4325,1.9182,-1.8036;-1.2442,1.5581,2.3384;-.9985,2.0924,-1.9006;3.0717,-1.5844,2.4655;-5.1077,2.1473,-.4849;-1.8275,-.5986,-.132;.9872,-2.6055,3.3591;-.5301,-2.6512,-.6405;-.8729,-3.1471,1.7623;-6.5602,.3021,-1.2365;-3.2764,-2.421,-.8872;-5.6526,-1.9963,-1.4502; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499924/Gau-2488085.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499924/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF108 water 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4172 1.3561 1.4323 1.3472 1.3804 1.3683 1.3166 1.3323 1.524 1.5127 1.0906 1.0913 1.0944 1.0892 1.0893 1.0904 1.3939 1.3914 1.384 1.0826 1.3881 1.0815 1.386 1.3837 1.3961 1.0826 1.0827 1.3911 1.3894 1.3793 1.0815 1.3858 1.0828 1.3893 1.082 1.392 1.082 1.3801 1.084 1.0805 1.39 1.0822 1.3868 1.0827 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 120.3307 119.4244 118.2634 117.9902 107.5432 109.1329 109.5245 110.725 110.7969 109.0859 113.0414 104.7872 112.0304 109.7764 109.7439 107.1796 110.872 110.0206 111.5898 107.6907 108.5446 107.9948 115.8943 124.5544 119.5467 120.4325 119.5707 119.9959 119.8399 121.6227 118.5374 119.5925 120.0877 120.3061 119.512 117.0351 123.4121 119.6805 120.0203 120.2989 120.1933 119.577 120.2297 116.2938 123.2971 120.4039 117.8525 120.5392 121.6062 119.5885 119.8073 120.6041 119.269 121.1083 119.6223 119.3898 120.0047 120.6023 123.6378 116.0245 120.3337 117.7138 121.7023 120.5838 120.6321 119.2357 120.1309 120.9046 118.9155 120.1799 119.2004 120.3896 120.4099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 43 -67.0837 173.4079 57.5359 161.8617 -18.9292 103.8969 -135.9363 -16.5801 35.592 -146.6539 -102.324 79.02 -167.2194 13.6096 178.2456 0.6422 -0.5944 -179.8674 -48.9107 67.6835 -174.7656 -168.0638 -51.4696 66.0813 70.7595 -172.6463 -55.0954 63.1364 -177.8462 -57.9916 -178.6741 -59.6568 60.1979 -56.4915 62.5259 -177.6195 179.5528 -0.8102 0.3015 179.9385 -179.5845 0.3364 -0.4023 179.5186 -0.0736 179.7175 -179.709 0.082 0.2786 -179.8254 -179.6447 0.2513 -178.7065 1.503 -0.0535 -179.844 178.5969 -1.2984 -0.0494 -179.9447 -177.861 2.6555 -0.2025 -179.686 -179.4008 0.7086 -0.2042 179.9052 179.494 -0.2685 0.3558 -179.4068 -0.3038 -179.6624 179.1739 -0.1847 -0.1651 -179.7526 179.7246 0.1371 -0.1423 179.9183 179.6238 -0.3156 0.3473 -179.77 179.702 -0.4154 0.1062 -179.7778 179.3492 -0.5347 0.3749 -179.6656 179.9587 -0.0818 -0.22 179.8205 179.7187 -0.2409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 666 A 642 A 1016 666 2021.8949440516 43 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= 5 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. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.37D-06 NBF= 642 NBsUse= 640 1.00D-06 EigRej= 9.81D-07 NBFU= 640 Berny optimization. local minimum Step number 26 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00128 0.00464 0.00532 0.01067 0.01853 0.02103 0.02168 0.02192 0.02216 0.02223 0.02230 0.02237 0.02239 0.02242 0.02249 0.02254 0.02258 0.02259 0.02266 0.02269 0.02274 0.02279 0.02284 0.02290 0.02306 0.02329 0.02401 0.02438 0.02507 0.02666 0.03073 0.04194 0.04508 0.04974 0.05756 0.05803 0.05830 0.06133 0.07485 0.11047 0.11893 0.14681 0.15401 0.15835 0.15941 0.15948 0.15996 0.15999 0.16000 0.16001 0.16002 0.16005 0.16012 0.16028 0.16054 0.16094 0.16169 0.16372 0.17607 0.19798 0.21764 0.21950 0.21994 0.22076 0.22463 0.22664 0.23276 0.23777 0.24087 0.24396 0.24693 0.25249 0.25455 0.29511 0.30948 0.31387 0.34370 0.34462 0.34630 0.34788 0.34893 0.34912 0.34998 0.35294 0.35632 0.35662 0.35678 0.35684 0.35699 0.35732 0.35749 0.35782 0.35827 0.35839 0.35943 0.36072 0.36610 0.37370 0.39427 0.42770 0.43161 0.43216 0.43579 0.43882 0.44653 0.45979 0.47356 0.47492 0.47643 0.47767 0.47819 0.48052 0.48366 0.48575 0.49757 0.51024 0.53256 0.54358 0.56052 0.57965 0.63587 1.10757 -7.71617358e-10 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 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 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 D100 2.72135 2.60862 2.74897 2.57888 2.64571 2.62569 2.50792 2.54510 2.88304 2.86867 2.05548 2.06081 2.06724 2.06307 2.06589 2.06611 2.64140 2.63769 2.62529 2.04681 2.63706 2.04452 2.63059 2.62221 2.64948 2.04723 2.04714 2.63770 2.63496 2.61608 2.04530 2.63121 2.04792 2.63731 2.04263 2.64470 2.04841 2.61747 2.05001 2.04538 2.64110 2.04891 2.63427 2.04926 2.04782 2.08043 2.08826 2.05824 2.04907 1.86574 1.91330 1.88816 1.94641 1.92636 1.92215 1.97327 1.81741 1.94031 1.92353 1.91197 1.89416 1.92316 1.92086 1.93184 1.89266 1.89930 1.89526 2.02246 2.16175 2.09883 2.09605 2.07835 2.10867 2.08582 2.11044 2.08678 2.09204 2.07927 2.11163 2.09488 2.02817 2.15987 2.08302 2.10917 2.09062 2.09071 2.10447 2.08797 2.02637 2.14878 2.10795 2.05834 2.09043 2.13430 2.08375 2.08264 2.11679 2.07986 2.10396 2.09936 2.08161 2.09588 2.10564 2.15822 2.02161 2.10335 2.05914 2.12292 2.10111 2.10426 2.08227 2.09665 2.10761 2.07505 2.10052 2.08292 2.09946 2.10080 -1.00619 -3.09408 1.15279 2.59952 -0.55997 2.11451 -2.05645 0.03993 0.43893 -2.72667 -1.35953 1.80557 3.00054 -0.15513 3.13291 0.01723 -0.01328 3.13004 -0.89652 1.12926 -3.07102 -2.98758 -0.96180 1.12111 1.15309 -3.10432 -1.02141 1.09467 -3.10212 -1.00699 -3.12578 -1.03938 1.05575 -0.98085 1.10555 -3.08251 3.13426 -0.02357 0.00987 3.13523 3.13712 0.01411 -0.02311 3.13707 0.01164 3.12400 -3.11343 -0.00107 0.01479 -3.11850 3.13805 0.00477 -3.13775 0.03276 -0.02010 -3.13277 3.12466 -0.02516 0.00684 3.14020 -3.12593 0.03163 -0.00934 -3.13496 3.12957 -0.01351 0.00169 -3.14139 -3.13193 0.01417 -0.00505 3.14105 -0.00309 -3.13282 3.12212 -0.00762 0.00207 3.14054 -3.13801 0.00046 0.00472 -3.13710 -3.14137 -0.00000 0.00661 -3.12791 3.13627 0.00175 0.00162 3.13623 3.14141 -0.00716 -0.00239 3.13829 -3.14084 -0.00016 -0.00104 3.14147 3.14078 0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 2.72135 2.60864 2.74897 2.57888 2.64569 2.62569 2.50792 2.54511 2.88305 2.86868 2.05548 2.06081 2.06724 2.06307 2.06589 2.06611 2.64140 2.63769 2.62529 2.04681 2.63706 2.04452 2.63059 2.62222 2.64949 2.04723 2.04714 2.63769 2.63497 2.61608 2.04530 2.63122 2.04792 2.63730 2.04263 2.64471 2.04841 2.61747 2.05001 2.04539 2.64109 2.04891 2.63428 2.04927 2.04782 2.08043 2.08826 2.05824 2.04908 1.86574 1.91332 1.88816 1.94640 1.92636 1.92214 1.97328 1.81741 1.94031 1.92352 1.91197 1.89416 1.92316 1.92085 1.93185 1.89266 1.89929 1.89527 2.02248 2.16174 2.09883 2.09605 2.07836 2.10867 2.08582 2.11043 2.08679 2.09205 2.07927 2.11162 2.09488 2.02817 2.15987 2.08303 2.10917 2.09062 2.09072 2.10447 2.08797 2.02638 2.14877 2.10795 2.05834 2.09043 2.13430 2.08375 2.08265 2.11678 2.07986 2.10396 2.09936 2.08161 2.09588 2.10564 2.15822 2.02161 2.10336 2.05914 2.12292 2.10111 2.10426 2.08226 2.09666 2.10761 2.07506 2.10052 2.08293 2.09947 2.10079 -1.00613 -3.09401 1.15285 2.59943 -0.56007 2.11460 -2.05636 0.04002 0.43887 -2.72671 -1.35946 1.80565 3.00046 -0.15522 3.13294 0.01724 -0.01329 3.13005 -0.89646 1.12932 -3.07095 -2.98754 -0.96175 1.12115 1.15315 -3.10425 -1.02134 1.09460 -3.10219 -1.00706 -3.12584 -1.03945 1.05569 -0.98093 1.10546 -3.08259 3.13425 -0.02358 0.00987 3.13523 3.13714 0.01414 -0.02310 3.13708 0.01164 3.12400 -3.11343 -0.00107 0.01478 -3.11850 3.13804 0.00476 -3.13773 0.03278 -0.02009 -3.13277 3.12464 -0.02518 0.00683 3.14020 -3.12596 0.03159 -0.00934 -3.13498 3.12955 -0.01353 0.00168 -3.14140 -3.13190 0.01420 -0.00503 3.14107 -0.00309 -3.13282 3.12213 -0.00761 0.00206 3.14054 -3.13801 0.00047 0.00470 -3.13711 -3.14139 -0.00001 0.00661 -3.12791 3.13627 0.00176 0.00162 3.13623 3.14140 -0.00718 -0.00238 3.13830 -3.14083 -0.00015 -0.00104 3.14146 3.14077 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000597 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.697885e-10 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4401 1.3804 1.4547 1.3647 1.4 1.3895 1.3271 1.3468 1.5256 1.518 1.0877 1.0905 1.0939 1.0917 1.0932 1.0933 1.3978 1.3958 1.3892 1.0831 1.3955 1.0819 1.392 1.3876 1.402 1.0833 1.0833 1.3958 1.3944 1.3844 1.0823 1.3924 1.0837 1.3956 1.0809 1.3995 1.084 1.3851 1.0848 1.0824 1.3976 1.0842 1.394 1.0844 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.2 119.6487 117.9282 117.4033 106.8991 109.6239 108.1837 111.521 110.3723 110.131 113.0602 104.1299 111.1715 110.2103 109.548 108.5273 110.1887 110.0573 110.6863 108.4417 108.8216 108.5906 115.8786 123.8593 120.2541 120.0946 119.0806 120.8181 119.5085 120.9191 119.5639 119.8649 119.1336 120.9875 120.0277 116.2054 123.7514 119.3485 120.8468 119.7836 119.7891 120.5772 119.632 116.1026 123.116 120.7764 117.9343 119.773 122.2861 119.3903 119.3268 121.2829 119.1671 120.548 120.2844 119.2674 120.0849 120.6442 123.6568 115.8299 120.5132 117.9798 121.6344 120.3845 120.5655 119.305 120.1293 120.7572 118.8918 120.3509 119.3428 120.2903 120.3669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 -57.6506 -177.2776 66.0502 148.9412 -32.084 121.1524 -117.8259 2.2876 25.1487 -156.2269 -77.8951 103.4513 171.9183 -8.8881 179.5025 0.987 -0.7608 179.3381 -51.367 64.7016 -175.9563 -171.1758 -55.1072 64.2349 66.067 -177.8644 -58.5222 62.7198 -177.7384 -57.6962 -179.0938 -59.552 60.4902 -56.1986 63.3432 -176.6146 179.58 -1.3503 0.5656 179.6353 179.744 0.8087 -1.3239 179.7408 0.6671 178.9922 -178.3862 -0.0612 0.8472 -178.6767 179.7971 0.2732 -179.7798 1.8771 -1.1516 -179.4948 179.0299 -1.4417 0.3919 179.9202 -179.1025 1.8122 -0.5349 -179.6202 179.3109 -0.7743 0.097 -179.9882 -179.4465 0.8117 -0.2893 179.9689 -0.1768 -179.4972 178.884 -0.4364 0.1187 179.9397 -179.7945 0.0266 0.2703 -179.7425 -179.9873 0.0 0.3785 -179.2162 179.6951 0.1003 0.0929 179.693 179.9896 -0.4104 -0.1372 179.8107 -179.9568 -0.0089 -0.0595 179.9927 179.9535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0466509370 PCM SMD-Coulomb. 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4.751712 9.007482 0.000000 5.126850 4.980555 2.712912 3.243045 5.104901 5.693150 6.320955 3.981115 3.590753 3.760984 2.507028 3.991707 2.856748 3.046527 2.155157 4.358578 3.406206 1.080913 3.983054 2.705847 3.144060 3.873563 2.153500 3.403541 4.266189 6.636110 6.053890 6.254731 6.719785 7.160357 4.297180 4.541431 3.153866 3.458423 5.261482 4.291735 0.000000 5.846402 4.489050 6.713496 3.874451 5.751670 6.426865 6.787429 5.624867 4.875830 6.495458 6.046908 3.378981 5.129468 6.674846 6.321086 2.143817 7.305010 5.318199 1.083972 3.378922 2.163360 7.412575 5.477038 6.581200 5.731086 6.743039 7.387922 6.637263 7.737498 7.028195 4.449131 7.251618 4.935021 7.529382 2.505985 8.154646 4.705489 0.000000 5.866371 4.393928 5.277038 2.064919 4.727597 5.907910 5.477810 5.192537 5.159936 5.083045 4.857710 3.247869 5.003317 4.904721 4.617437 3.810453 5.649368 3.282635 3.381159 1.084820 2.149696 5.641375 3.289539 4.618012 3.992137 6.708980 6.396792 4.983583 6.047851 6.295474 5.627311 5.507232 5.366014 5.208776 4.890663 6.650083 2.609386 4.294214 0.000000 6.600887 5.171251 5.850529 3.376240 6.044838 7.014965 6.997214 5.981878 5.393681 6.340061 5.546037 3.806879 5.163568 6.127818 5.039048 3.394718 5.869722 3.759499 2.172369 2.146307 1.082371 5.664593 3.445806 4.563363 5.596498 7.635644 7.754720 6.609066 7.784338 7.566110 5.468000 7.045037 5.051677 6.697244 4.318888 6.881881 3.370744 2.519749 2.483381 0.000000 9.679501 9.923352 4.505145 8.068604 10.012624 10.439878 11.189496 8.356080 7.659100 7.913972 5.743518 8.859088 6.344869 6.636288 3.387440 8.913813 2.142923 3.876868 8.077679 7.151072 7.117448 1.084236 3.394900 2.156418 9.104615 11.415252 10.629635 11.062128 11.450894 12.084564 8.288349 8.681013 5.964811 6.503180 9.748037 2.485875 4.957781 8.338511 6.650840 6.580484 0.000000 7.370259 6.548108 4.582803 4.368386 6.903463 7.796097 7.880837 6.353153 5.871324 6.166636 4.851480 5.306439 5.111582 5.428365 3.383972 5.421165 3.873187 2.141527 4.506721 3.184665 3.229049 3.397111 1.084424 2.155665 6.087224 8.672671 8.229793 7.508693 8.374089 8.713081 6.369391 6.839106 5.054494 5.613677 6.428240 4.956700 2.464701 5.002068 2.601167 2.693027 4.298338 0.000000 9.399091 8.940419 5.259232 6.819529 9.219846 9.969252 10.246237 8.224135 7.590696 7.908817 6.091777 7.720069 6.512007 6.862401 3.871784 7.731119 3.404555 3.406916 6.715646 5.668184 5.556309 2.157645 2.155198 1.083659 8.344284 10.894658 10.307333 9.910098 10.648334 11.116496 8.121130 8.627798 6.210795 6.849633 8.670407 4.309457 4.298603 6.985691 5.052584 4.820737 2.488423 2.489778 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8538,-1.7148,.8985;-3.3209,.8888,.0582;2.6378,-2.0216,.1535;-1.3361,1.6955,-.8616;-3.4295,-.163,-.9408;-3.7552,-1.4526,-.1935;-4.5168,.1921,-1.9389;-1.5003,-1.8135,.6456;-.6548,-1.401,1.6794;-.9657,-2.3087,-.5449;1.2502,-1.942,.3223;-2.1561,1.5898,.1766;.7237,-1.4712,1.5218;.4193,-2.3631,-.7062;3.3284,-.8476,-.121;-1.9188,2.1908,1.4209;4.7213,-.9374,-.109;2.6937,.3593,-.4119;-.7565,2.9268,1.5745;-.2062,2.4079,-.6891;.1296,3.0393,.4971;5.4814,.195,-.3894;3.4691,1.4866,-.6869;4.8612,1.4137,-.6786;-2.4707,-.2506,-1.447;-4.7338,-1.3757,.2817;-3.7759,-2.2889,-.8983;-4.2544,1.108,-2.4719;-4.6319,-.6126,-2.67;-5.4735,.3411,-1.4311;-1.09,-1.0142,2.5927;-1.6101,-2.6349,-1.3504;1.3903,-1.1397,2.3088;.8527,-2.7243,-1.631;-2.6292,2.057,2.2265;5.19,-1.8873,.1199;1.6148,.4245,-.4206;-.5342,3.3995,2.5243;.4505,2.4683,-1.5504;1.055,3.5947,.5787;6.5632,.124,-.3788;2.9708,2.424,-.9084;5.4571,2.2929,-.8932; 0.4005681 0.1696223 0.1377813 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 663 663 663 664 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.04D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 8.09D-07 NBFU= 641 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 -4.01142533e-01 3.10339415e-01 -4.27820977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007946409 0.001841742 0.009343022 0.012480592 -0.000712213 0.002480938 -0.006009604 0.011199639 0.003323936 0.000556974 0.001498093 -0.012307696 0.000190379 0.004831781 -0.009874354 0.008466458 0.001743737 -0.007822702 0.002000029 -0.001045718 -0.002931673 -0.009406273 0.000591541 -0.000211658 0.001754828 -0.000464879 0.004627099 0.002434950 0.001191317 -0.005668961 0.009200391 -0.001119116 0.000664970 -0.002950927 -0.002683992 0.008471832 -0.002019002 0.000325308 0.004614566 -0.001569621 0.001728517 -0.004507341 -0.005139165 -0.005146306 -0.002784365 0.003423156 0.000117239 0.003537892 -0.002984030 0.004020488 0.000359507 0.005950483 -0.002615181 0.001366738 -0.000771339 -0.000961247 0.005199638 -0.009482381 -0.003699392 -0.001750848 -0.003670751 -0.001876000 0.001956134 -0.004803237 0.001261634 -0.001184568 0.002101330 -0.004719869 -0.000392385 -0.003060171 -0.004059195 -0.001469650 0.000170659 -0.000274877 0.002679752 -0.000340669 -0.001003654 0.001194992 -0.001348912 0.000385639 0.000126831 -0.001119484 -0.002055306 0.000269823 -0.000240466 0.002162092 -0.001789019 0.001297841 0.000052678 0.002180301 0.001382403 -0.000370338 -0.000231492 0.000974356 -0.000396629 0.000511825 -0.001538000 -0.000218589 -0.000239915 -0.001601192 -0.000230465 -0.000004221 0.001080107 0.000794470 -0.000712610 0.000917788 0.001136976 0.000390623 0.000006437 0.001426007 0.000160287 -0.000133192 -0.000223449 0.001482059 -0.001099163 0.000064329 -0.000654626 -0.001292071 -0.000352286 0.000359686 -0.001518941 0.000254327 -0.000293679 0.000672199 -0.001284036 -0.000031031 -0.000909180 -0.001114818 -0.000439658 0.012480592 0.003675271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1054.30984329044 -1054.30984411503 -0.000000824592 -1054.30984411870 -0.000000003673 -1054.30984412256 -0.000000003860 -1054.30984412295 -0.000000000387 -1054.30984412276 0.000000000188 -1054.30984412303 -0.000000000272 -1054.30984412 7 1.049808084194e+03 -6.492309047394e+03 2.370415551033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT211792.300S Tue Oct 8 03:50:33 2024 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.099791 -0.008844 -0.058596 -0.124090 0.283292 -0.494946 -0.774655 0.140021 -0.337972 0.107876 -0.412402 -0.157492 -0.145951 0.024089 -0.935066 -0.004489 -0.389720 1.017316 -0.148405 -0.166489 -0.091191 -0.277773 0.015851 -0.332502 0.219236 0.195004 0.199908 0.168613 0.170031 0.167749 0.162387 0.175455 0.167262 0.168559 0.168090 0.159885 0.226136 0.175618 0.184322 0.167370 0.166139 0.170046 0.160118 -0.00000 -19.16785 -19.15689 -19.15525 -14.31605 -10.27036 -10.24262 -10.23925 -10.23430 -10.23032 -10.22372 -10.21081 -10.19153 -10.18279 -10.18249 -10.18074 -10.18032 -10.17916 -10.17893 -10.17859 -10.17537 -10.17533 -10.17482 -10.17128 -10.15973 -1.08132 -1.08044 -1.06138 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2.82038 2.82679 2.83004 2.83310 2.84061 2.84653 2.86325 2.86724 2.88528 2.89423 2.89921 2.90705 2.91093 2.93201 2.93885 2.94222 2.94761 2.95577 2.96506 2.98014 2.99047 3.00164 3.01258 3.03681 3.04960 3.06875 3.08448 3.08641 3.10396 3.11323 3.12841 3.13606 3.15563 3.17079 3.19395 3.19708 3.19914 3.23478 3.24919 3.28371 3.30607 3.33293 3.34315 3.35625 3.38123 3.39640 3.40987 3.42210 3.45378 3.47418 3.50026 3.52610 3.52776 3.53136 3.54168 3.60577 3.62856 3.63959 3.66156 3.69106 3.73549 3.74758 3.80814 3.82762 3.85328 3.88838 3.99183 4.00251 4.01414 4.02631 4.03529 4.03761 4.04286 4.06485 4.12997 4.15252 4.16102 4.16928 4.17473 4.17968 4.21500 4.24252 4.25842 4.30760 4.44320 4.52676 4.84493 4.85216 5.11616 5.14999 5.19586 5.22005 5.38762 5.42623 5.45483 5.76604 5.83532 5.88394 23.61885 23.64159 23.70868 23.82832 23.86859 23.91861 23.93952 23.95762 23.97258 23.97741 23.98632 23.99952 24.06137 24.07602 24.09597 24.10029 24.10642 24.15708 24.19260 24.19628 35.67976 49.97008 49.97669 50.00010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.128881 -0.016714 -0.054300 -0.120219 0.249009 -0.523852 -0.671965 0.018815 -0.268078 0.157039 -0.496175 -0.004543 -0.018851 -0.043513 -0.734038 -0.139635 -0.498188 1.429116 -0.199877 -0.211916 -0.015711 -0.284731 -0.362994 -0.499827 0.210516 0.196805 0.201101 0.172818 0.171183 0.170593 0.167336 0.175896 0.173833 0.172911 0.171142 0.163197 0.249985 0.177346 0.184220 0.171734 0.168264 0.179183 0.161966 -0.00000 -2.97970812e-01 6.98652533e-01 -4.02918941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7574 1.7758 -1.0241 2.1854 -130.5914 -138.7326 -135.2409 13.3968 6.9269 11.2678 4.2635 -3.8776 -0.3859 13.3968 6.9269 11.2678 -9.3917 29.5738 20.4216 5.2593 -13.8190 -34.0372 -29.0933 4.0314 -9.2981 -28.6315 -6559.9299 -2790.2227 -921.6856 140.7302 96.1943 105.7777 90.9059 24.2757 56.4721 -1645.0972 -1423.0385 -573.3737 21.5710 -0.0388 -12.5817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1054.3098441 7.149E-9 2.276E-6 3.7419628,-6.2440662,2.5021034,8.6890648,-7.0559364,-7.0863513 C01 [X(C20H19N1O3)] 0.2819811 -0.7677666 -0.2650787 0.000001247 -0.000000154 0.000000638 0.000001595 0.000003676 0.000000405 0.000002768 -0.000003315 -0.000000051 0.000004776 0.000002272 -0.000001227 -0.000000996 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0.000000061 0.000001854 0.000003168 -0.000001153 -0.000002632 0.000001570 -0.000000196 0.000001752 0.000001911 0.000000019 -0.000002135 -0.000000729 -0.000001110 -0.000001421 0.000000315 0.000001296 -0.000000656 -0.000000268 -0.000000135 -0.000002932 -0.000002393 0.000001336 0.000000620 -0.000002920 0.000000323 -0.000001665 -0.000003170 0.000000011 -0.000000851 -0.000002309 0.000000628 -0.000000911 -0.000003481 0.000001274 -0.000001730 -0.000004289 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9124,1.782,.5365;3.3165,-.9422,.1921;-2.5652,2.0814,-.3081;1.3165,-1.855,-.5846;3.4578,-.0943,-.9815;3.8128,1.302,-.4797;4.5411,-.6529,-1.8865;1.5633,1.8658,.256;.7017,1.6706,1.3391;1.0484,2.1473,-1.0105;-1.1811,2.0001,-.1135;2.1332,-1.5809,.425;-.6736,1.7445,1.1573;-.3339,2.205,-1.1932;-3.2845,.8942,-.3701;1.8735,-1.9375,1.7558;-4.6746,1.0187,-.389;-2.6796,-.3608,-.4285;.6916,-2.6042,2.0298;.1676,-2.4958,-.2961;-.1911,-2.8906,.9821;-5.4622,-.1269,-.465;-3.4825,-1.5,-.5003;-4.8723,-1.3927,-.5197;2.5045,-.0776,-1.505;4.7863,1.2896,.0115;3.859,1.9942,-1.3256;4.258,-1.6443,-2.2454;4.6811,.001,-2.7514;5.4907,-.7297,-1.3502;1.1216,1.4473,2.3123;1.7055,2.3044,-1.8555;-1.353,1.5793,1.9848;-.7525,2.401,-2.1729;2.5826,-1.6757,2.5305;-5.1198,2.0057,-.3427;-1.6028,-.4528,-.4141;.4519,-2.8892,3.0477;-.4857,-2.697,-1.1385;-1.131,-3.3988,1.1546;-6.5419,-.0287,-.4786;-3.0075,-2.474,-.5412;-5.4896,-2.2816,-.5757; Gaussian 16 GINC-HAMILTON28 APULGAR Optimization CONF108 water EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9124,1.782,.5365;3.3165,-.9422,.1921;-2.5652,2.0814,-.3081;1.3165,-1.855,-.5846;3.4578,-.0943,-.9815;3.8128,1.302,-.4797;4.5411,-.6529,-1.8865;1.5633,1.8658,.256;.7017,1.6706,1.3391;1.0484,2.1473,-1.0105;-1.1811,2.0001,-.1135;2.1332,-1.5809,.425;-.6736,1.7445,1.1573;-.3339,2.205,-1.1932;-3.2845,.8942,-.3701;1.8735,-1.9375,1.7558;-4.6746,1.0187,-.389;-2.6796,-.3608,-.4285;.6916,-2.6042,2.0298;.1676,-2.4958,-.2961;-.1911,-2.8906,.9821;-5.4622,-.1269,-.465;-3.4825,-1.5,-.5003;-4.8723,-1.3927,-.5197;2.5045,-.0776,-1.505;4.7863,1.2896,.0115;3.859,1.9942,-1.3256;4.258,-1.6443,-2.2454;4.6811,.001,-2.7514;5.4907,-.7297,-1.3502;1.1216,1.4473,2.3123;1.7055,2.3044,-1.8555;-1.353,1.5793,1.9848;-.7525,2.401,-2.1729;2.5826,-1.6757,2.5305;-5.1198,2.0057,-.3427;-1.6028,-.4528,-.4141;.4519,-2.8892,3.0477;-.4857,-2.697,-1.1385;-1.131,-3.3988,1.1546;-6.5419,-.0287,-.4786;-3.0075,-2.474,-.5412;-5.4896,-2.2816,-.5757; Optimization CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4401 1.3804 1.4547 1.3647 1.4 1.3895 1.3271 1.3468 1.5256 1.518 1.0877 1.0905 1.0939 1.0917 1.0932 1.0933 1.3978 1.3958 1.3892 1.0831 1.3955 1.0819 1.392 1.3876 1.402 1.0833 1.0833 1.3958 1.3944 1.3844 1.0823 1.3924 1.0837 1.3956 1.0809 1.3995 1.084 1.3851 1.0848 1.0824 1.3976 1.0842 1.394 1.0844 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.2 119.6487 117.9282 117.4033 106.8991 109.6239 108.1837 111.521 110.3723 110.131 113.0602 104.1299 111.1715 110.2103 109.548 108.5273 110.1887 110.0573 110.6863 108.4417 108.8216 108.5906 115.8786 123.8593 120.2541 120.0946 119.0806 120.8181 119.5085 120.9191 119.5639 119.8649 119.1336 120.9875 120.0277 116.2054 123.7514 119.3485 120.8468 119.7836 119.7891 120.5772 119.632 116.1026 123.116 120.7764 117.9343 119.773 122.2861 119.3903 119.3268 121.2829 119.1671 120.548 120.2844 119.2674 120.0849 120.6442 123.6568 115.8299 120.5132 117.9798 121.6344 120.3845 120.5655 119.305 120.1293 120.7572 118.8918 120.3509 119.3428 120.2903 120.3669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D99 D100 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 43 -57.6506 -177.2776 66.0502 148.9412 -32.084 121.1524 -117.8259 2.2876 25.1487 -156.2269 -77.8951 103.4513 171.9183 -8.8881 179.5025 0.987 -0.7608 179.3381 -51.367 64.7016 -175.9563 -171.1758 -55.1072 64.2349 66.067 -177.8644 -58.5222 62.7198 -177.7384 -57.6962 -179.0938 -59.552 60.4902 -56.1986 63.3432 -176.6146 179.58 -1.3503 0.5656 179.6353 179.744 0.8087 -1.3239 179.7408 0.6671 178.9922 -178.3862 -0.0612 0.8472 -178.6767 179.7971 0.2732 -179.7798 1.8771 -1.1516 -179.4948 179.0299 -1.4417 0.3919 179.9202 -179.1025 1.8122 -0.5349 -179.6202 179.3109 -0.7743 0.097 -179.9882 -179.4465 0.8117 -0.2893 179.9689 -0.1768 -179.4972 178.884 -0.4364 0.1187 179.9397 -179.7945 0.0266 0.2703 -179.7425 -179.9873 0.0 0.3785 -179.2162 179.6951 0.1003 0.0929 179.693 179.9896 -0.4104 -0.1372 179.8107 -179.9568 -0.0089 -0.0595 179.9927 179.9535 0.0056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00068 0.00121 0.00247 0.00495 0.00866 0.01445 0.01541 0.01680 0.01739 0.01744 0.01749 0.01776 0.01801 0.01846 0.02086 0.02159 0.02207 0.02226 0.02284 0.02327 0.02481 0.02529 0.02573 0.02707 0.02794 0.02873 0.02910 0.02954 0.03062 0.03114 0.03640 0.03672 0.04128 0.04275 0.04346 0.04454 0.04811 0.05285 0.06352 0.06757 0.09906 0.10295 0.10435 0.10607 0.10686 0.10928 0.11068 0.11118 0.11410 0.11582 0.11928 0.12085 0.12195 0.12305 0.12372 0.12775 0.13066 0.14020 0.14845 0.17188 0.17654 0.17671 0.18094 0.18730 0.19025 0.19171 0.19301 0.19469 0.19611 0.20940 0.21255 0.21491 0.21931 0.22627 0.24782 0.26735 0.27118 0.27778 0.28732 0.30256 0.31449 0.31651 0.32419 0.32956 0.33388 0.33497 0.33662 0.34360 0.34380 0.34829 0.35145 0.35366 0.35512 0.35646 0.35756 0.35818 0.35902 0.35975 0.35983 0.36081 0.36140 0.36208 0.36294 0.36772 0.38609 0.39897 0.40669 0.41068 0.42272 0.42638 0.45115 0.46068 0.46332 0.46690 0.46822 0.47367 0.49016 0.50055 0.50963 0.51567 0.53600 0.57033 1.01107 Angle between quadratic step and forces= 81.08 degrees. 1 2 0.00019425 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 D100 2.72135 2.60862 2.74897 2.57888 2.64571 2.62569 2.50792 2.54510 2.88304 2.86867 2.05548 2.06081 2.06724 2.06307 2.06589 2.06611 2.64140 2.63769 2.62529 2.04681 2.63706 2.04452 2.63059 2.62221 2.64948 2.04723 2.04714 2.63770 2.63496 2.61608 2.04530 2.63121 2.04792 2.63731 2.04263 2.64470 2.04841 2.61747 2.05001 2.04538 2.64110 2.04891 2.63427 2.04926 2.04782 2.08043 2.08826 2.05824 2.04907 1.86574 1.91330 1.88816 1.94641 1.92636 1.92215 1.97327 1.81741 1.94031 1.92353 1.91197 1.89416 1.92316 1.92086 1.93184 1.89266 1.89930 1.89526 2.02246 2.16175 2.09883 2.09605 2.07835 2.10867 2.08582 2.11044 2.08678 2.09204 2.07927 2.11163 2.09488 2.02817 2.15987 2.08302 2.10917 2.09062 2.09071 2.10447 2.08797 2.02637 2.14878 2.10795 2.05834 2.09043 2.13430 2.08375 2.08264 2.11679 2.07986 2.10396 2.09936 2.08161 2.09588 2.10564 2.15822 2.02161 2.10335 2.05914 2.12292 2.10111 2.10426 2.08227 2.09665 2.10761 2.07505 2.10052 2.08292 2.09946 2.10080 -1.00619 -3.09408 1.15279 2.59952 -0.55997 2.11451 -2.05645 0.03993 0.43893 -2.72667 -1.35953 1.80557 3.00054 -0.15513 3.13291 0.01723 -0.01328 3.13004 -0.89652 1.12926 -3.07102 -2.98758 -0.96180 1.12111 1.15309 -3.10432 -1.02141 1.09467 -3.10212 -1.00699 -3.12578 -1.03938 1.05575 -0.98085 1.10555 -3.08251 3.13426 -0.02357 0.00987 3.13523 3.13712 0.01411 -0.02311 3.13707 0.01164 3.12400 -3.11343 -0.00107 0.01479 -3.11850 3.13805 0.00477 -3.13775 0.03276 -0.02010 -3.13277 3.12466 -0.02516 0.00684 3.14020 -3.12593 0.03163 -0.00934 -3.13496 3.12957 -0.01351 0.00169 -3.14139 -3.13193 0.01417 -0.00505 3.14105 -0.00309 -3.13282 3.12212 -0.00762 0.00207 3.14054 -3.13801 0.00046 0.00472 -3.13710 -3.14137 -0.00000 0.00661 -3.12791 3.13627 0.00175 0.00162 3.13623 3.14141 -0.00716 -0.00239 3.13829 -3.14084 -0.00016 -0.00104 3.14147 3.14078 0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00015 -0.00013 0.00006 0.00008 -0.00011 -0.00012 0.00003 0.00001 -0.00001 -0.00000 0.00008 0.00009 0.00008 0.00005 0.00006 0.00006 0.00008 0.00008 0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00012 0.00012 0.00011 -0.00019 -0.00020 0.00021 0.00021 0.00022 -0.00015 -0.00013 0.00006 0.00008 -0.00011 -0.00012 0.00003 0.00001 -0.00001 -0.00000 0.00008 0.00009 0.00008 0.00005 0.00006 0.00006 0.00008 0.00008 0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 2.72135 2.60863 2.74896 2.57889 2.64569 2.62569 2.50792 2.54511 2.88305 2.86868 2.05548 2.06081 2.06725 2.06307 2.06589 2.06611 2.64139 2.63770 2.62530 2.04681 2.63705 2.04452 2.63059 2.62222 2.64949 2.04723 2.04714 2.63769 2.63497 2.61608 2.04530 2.63122 2.04792 2.63730 2.04263 2.64471 2.04841 2.61747 2.05001 2.04538 2.64109 2.04891 2.63428 2.04926 2.04782 2.08042 2.08825 2.05824 2.04907 1.86574 1.91333 1.88816 1.94640 1.92636 1.92214 1.97328 1.81741 1.94031 1.92353 1.91196 1.89416 1.92316 1.92085 1.93185 1.89266 1.89929 1.89527 2.02248 2.16173 2.09883 2.09604 2.07836 2.10867 2.08582 2.11042 2.08679 2.09205 2.07927 2.11162 2.09488 2.02816 2.15987 2.08303 2.10917 2.09062 2.09071 2.10447 2.08797 2.02638 2.14877 2.10795 2.05834 2.09043 2.13430 2.08375 2.08265 2.11678 2.07986 2.10396 2.09936 2.08161 2.09588 2.10564 2.15822 2.02161 2.10336 2.05914 2.12292 2.10111 2.10426 2.08226 2.09666 2.10761 2.07506 2.10052 2.08293 2.09947 2.10079 -1.00608 -3.09396 1.15290 2.59933 -0.56017 2.11472 -2.05624 0.04014 0.43878 -2.72680 -1.35946 1.80564 3.00043 -0.15525 3.13294 0.01723 -0.01329 3.13004 -0.89644 1.12934 -3.07093 -2.98753 -0.96174 1.12117 1.15316 -3.10424 -1.02133 1.09460 -3.10220 -1.00706 -3.12584 -1.03945 1.05569 -0.98093 1.10545 -3.08259 3.13425 -0.02358 0.00987 3.13523 3.13714 0.01413 -0.02310 3.13707 0.01164 3.12400 -3.11343 -0.00107 0.01478 -3.11850 3.13805 0.00476 -3.13773 0.03278 -0.02009 -3.13277 3.12464 -0.02518 0.00683 3.14020 -3.12595 0.03159 -0.00934 -3.13498 3.12954 -0.01354 0.00168 -3.14140 -3.13190 0.01421 -0.00503 3.14108 -0.00309 -3.13282 3.12213 -0.00761 0.00207 3.14054 -3.13801 0.00047 0.00471 -3.13711 -3.14139 -0.00001 0.00661 -3.12791 3.13627 0.00176 0.00162 3.13623 3.14141 -0.00717 -0.00238 3.13830 -3.14083 -0.00015 -0.00104 3.14146 3.14077 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000791 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.664658e-10 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4401 1.3804 1.4547 1.3647 1.4 1.3895 1.3271 1.3468 1.5256 1.518 1.0877 1.0905 1.0939 1.0917 1.0932 1.0933 1.3978 1.3958 1.3892 1.0831 1.3955 1.0819 1.392 1.3876 1.402 1.0833 1.0833 1.3958 1.3944 1.3844 1.0823 1.3924 1.0837 1.3956 1.0809 1.3995 1.084 1.3851 1.0848 1.0824 1.3976 1.0842 1.394 1.0844 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.2 119.6487 117.9282 117.4033 106.8991 109.6239 108.1837 111.521 110.3723 110.131 113.0602 104.1299 111.1715 110.2103 109.548 108.5273 110.1887 110.0573 110.6863 108.4417 108.8216 108.5906 115.8786 123.8593 120.2541 120.0946 119.0806 120.8181 119.5085 120.9191 119.5639 119.8649 119.1336 120.9875 120.0277 116.2054 123.7514 119.3485 120.8468 119.7836 119.7891 120.5772 119.632 116.1026 123.116 120.7764 117.9343 119.773 122.2861 119.3903 119.3268 121.2829 119.1671 120.548 120.2844 119.2674 120.0849 120.6442 123.6568 115.8299 120.5132 117.9798 121.6344 120.3845 120.5655 119.305 120.1293 120.7572 118.8918 120.3509 119.3428 120.2903 120.3669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 -57.6506 -177.2776 66.0502 148.9412 -32.084 121.1524 -117.8259 2.2876 25.1487 -156.2269 -77.8951 103.4513 171.9183 -8.8881 179.5025 0.987 -0.7608 179.3381 -51.367 64.7016 -175.9563 -171.1758 -55.1072 64.2349 66.067 -177.8644 -58.5222 62.7198 -177.7384 -57.6962 -179.0938 -59.552 60.4902 -56.1986 63.3432 -176.6146 179.58 -1.3503 0.5656 179.6353 179.744 0.8087 -1.3239 179.7408 0.6671 178.9922 -178.3862 -0.0612 0.8472 -178.6767 179.7971 0.2732 -179.7798 1.8771 -1.1516 -179.4948 179.0299 -1.4417 0.3919 179.9202 -179.1025 1.8122 -0.5349 -179.6202 179.3109 -0.7743 0.097 -179.9882 -179.4465 0.8117 -0.2893 179.9689 -0.1768 -179.4972 178.884 -0.4364 0.1187 179.9397 -179.7945 0.0266 0.2703 -179.7425 -179.9873 0.0 0.3785 -179.2162 179.6951 0.1003 0.0929 179.693 179.9896 -0.4104 -0.1372 179.8107 -179.9568 -0.0089 -0.0595 179.9927 179.9535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 85 85 2017.8120652156 43 43 43 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469642649 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.775458 0.000000 5.550329 6.632192 0.000000 4.126898 2.331588 5.535259 0.000000 2.474378 1.454693 6.439220 2.800442 0.000000 1.440076 2.394573 6.427671 4.026015 1.525640 0.000000 3.801642 2.429782 7.775986 3.679316 1.518036 2.516189 0.000000 1.380425 3.310934 4.172425 3.822513 2.993741 2.432908 4.449811 0.000000 2.354499 3.870353 3.681633 4.063103 4.012068 3.622552 5.526688 1.397769 0.000000 2.449676 4.016862 3.681762 4.033773 3.291056 2.939057 4.561487 1.395807 2.422400 0.000000 4.150462 5.383176 1.400048 4.617551 5.163297 5.055707 6.551716 2.772436 2.400725 2.407663 0.000000 3.453781 1.364686 6.002004 1.327136 2.437741 3.456943 3.464365 3.497538 3.668406 4.139611 4.908944 0.000000 3.639518 4.906207 2.416383 4.466692 5.002471 4.796191 6.496561 2.414778 1.389244 2.797663 1.392049 4.412780 0.000000 3.702514 5.014862 2.403588 4.424671 4.439452 4.303386 5.693267 2.411310 2.787546 1.395472 1.387615 4.799751 2.419148 0.000000 6.325392 6.874662 1.389458 5.364084 6.841745 7.109789 8.119840 4.983671 4.406086 4.555634 2.390178 6.009087 3.142034 3.331904 0.000000 4.049770 2.349028 6.333500 2.407198 3.660599 4.387767 4.693848 4.100086 3.816472 5.001852 5.322558 1.402044 4.516997 5.543407 6.256435 0.000000 7.681191 8.248630 2.363366 6.647552 8.229582 8.492572 9.484984 6.328115 5.684673 5.866205 3.639159 7.332529 4.350326 4.571200 1.395812 7.497794 0.000000 6.065739 6.056135 2.447814 4.269259 6.168100 6.702173 7.372235 4.840342 4.322541 4.530716 2.814003 5.037887 3.312239 3.559603 1.394363 5.290407 2.425758 0.000000 5.138123 3.609614 6.166585 2.790496 4.797812 5.594412 5.827774 4.887421 4.330254 5.652141 5.412935 2.387619 4.640684 5.879384 5.814399 1.384372 6.911686 4.737187 0.000000 5.150378 3.545065 5.330910 1.346810 4.130638 5.267270 5.005248 4.612598 4.507574 4.779540 4.697362 2.284840 4.560705 4.811812 4.838838 2.726211 5.983895 3.561261 2.386647 0.000000 5.627023 4.089439 5.658813 2.408354 4.998946 5.978786 5.969038 5.121398 4.661496 5.557632 5.108797 2.725437 4.663467 5.542374 5.071771 2.401983 6.104494 3.818769 1.399517 1.385106 0.000000 8.647607 8.840965 3.646160 6.996606 8.935079 9.384472 10.117486 7.338227 6.669348 6.917954 4.793347 7.784382 5.391199 5.680543 2.407191 7.875514 1.392377 2.792651 7.087339 6.110255 6.125167 0.000000 7.262332 6.856918 3.702055 4.812921 7.097616 7.814955 8.186403 6.112408 5.562765 5.838880 4.206812 5.692004 4.600505 4.911376 2.405980 5.828270 2.788818 1.395605 5.004366 3.789021 3.868483 2.409556 0.000000 8.473171 8.231959 4.175760 6.206377 8.443304 9.093572 9.540757 7.255090 6.626317 6.915678 5.030005 7.071343 5.502987 5.830466 2.788126 7.140035 2.423055 2.425029 6.238880 5.164000 5.139332 1.397609 1.393995 0.000000 2.791422 2.070459 5.638712 2.327516 1.087712 2.160109 2.150377 2.786281 3.794103 2.704595 4.453827 2.474319 4.528597 3.655660 5.978662 3.806548 7.347554 5.302307 4.707910 3.573498 4.622206 8.034495 6.235162 7.557572 0.000000 2.007446 2.678431 7.400912 4.720531 2.160182 1.090532 2.726929 3.283204 4.311845 3.968914 6.010869 3.930637 5.597402 5.339070 8.089479 4.684145 9.473261 7.658871 6.000154 5.979677 6.571989 10.356989 8.741761 10.038204 3.061991 0.000000 2.099627 3.349578 6.504821 4.672150 2.154328 1.093938 2.790482 2.790667 4.144141 2.832366 5.183798 4.338622 5.174149 4.200261 7.290534 5.375388 8.640074 7.007466 6.514245 5.903020 6.752011 9.598204 8.172438 9.399758 2.481742 1.773164 0.000000 4.614062 2.705688 8.011837 3.384463 2.154114 3.463653 1.091729 5.083203 6.040287 5.118885 6.885536 3.413135 6.883565 6.083580 8.176165 4.667003 9.504162 7.285581 5.649532 4.610395 5.635964 9.997776 7.936112 9.295315 2.465296 3.739116 3.774121 0.000000 4.136496 3.378700 7.925003 4.411288 2.153575 2.758107 1.093222 4.716138 5.946050 4.564409 6.732017 4.368413 6.854973 5.695224 8.361716 5.652829 9.702852 7.727047 6.749960 5.712565 6.785142 10.398617 8.600293 9.909051 2.509432 3.050459 2.584866 1.772599 0.000000 4.064078 2.674185 8.595691 4.390470 2.161581 2.775136 1.093340 4.974043 5.994115 5.303499 7.314016 3.892156 7.099931 6.524067 8.977862 4.918357 10.359287 8.230494 6.161948 5.706639 6.510927 11.005226 9.046288 10.417343 3.060529 2.535432 3.175336 1.776922 1.775566 0.000000 2.544058 3.875883 4.567321 4.397180 4.322455 3.880554 5.808053 2.144436 1.083125 3.396447 3.389994 3.708814 2.155212 3.870448 5.187877 3.511719 6.409030 5.022947 4.084043 4.823048 4.723358 7.316976 6.147785 7.211910 4.336932 4.329976 4.585446 6.337794 6.356286 6.102708 0.000000 2.729606 4.162639 4.547845 4.366501 3.096446 2.708852 4.097120 2.161185 3.408045 1.081914 3.385223 4.525278 3.879536 2.146559 5.393967 5.573390 6.671545 5.326273 6.341664 5.276163 6.215855 7.695574 6.574648 7.662909 2.536697 3.742540 2.239292 4.717966 3.868076 4.877356 4.294820 0.000000 4.509108 5.601406 2.641807 5.051999 5.894418 5.730278 7.396611 3.402370 2.155698 3.880882 2.147007 4.957143 1.083347 3.395571 3.121787 4.778143 4.120927 3.368641 4.656572 4.911319 4.726050 5.079246 4.493663 5.243134 5.459321 6.455174 6.188372 7.731088 7.831533 7.955563 2.499624 4.962705 0.000000 4.599489 5.772946 2.620124 4.991692 5.037186 4.991671 6.118044 3.398381 3.870706 2.158448 2.141370 5.561605 3.395207 1.083300 3.454127 6.415081 4.524989 3.792652 6.693244 5.324211 6.186334 5.611485 5.046636 5.839313 4.147031 6.056887 4.706360 6.440151 5.968173 7.032549 4.953607 2.480374 4.280471 0.000000 4.005095 2.558269 6.976610 3.367327 3.949789 4.409250 4.938777 4.330673 4.019373 5.432092 5.887928 2.155041 4.917983 6.118130 7.031389 1.082326 8.273438 6.178639 2.165315 3.807143 3.400950 8.723025 6.782496 8.059667 4.341066 4.471573 5.474160 5.061294 5.925611 4.940861 3.454819 5.987223 5.136315 7.061479 0.000000 8.083219 8.952467 2.555993 7.509298 8.854018 8.961294 10.138213 6.711347 6.068807 6.205843 3.945372 8.127626 4.699645 4.864991 2.145809 8.298124 1.083714 3.400253 7.787910 6.944188 7.072580 2.163383 3.872399 3.411990 7.988785 9.938288 9.032445 10.241373 10.289693 11.003679 6.805528 6.997352 4.448371 4.751712 9.007482 0.000000 5.126850 4.980555 2.712912 3.243045 5.104901 5.693150 6.320955 3.981115 3.590753 3.760984 2.507028 3.991707 2.856748 3.046527 2.155157 4.358578 3.406206 1.080913 3.983054 2.705847 3.144060 3.873563 2.153500 3.403541 4.266189 6.636110 6.053890 6.254731 6.719785 7.160357 4.297180 4.541431 3.153866 3.458423 5.261482 4.291735 0.000000 5.846402 4.489050 6.713496 3.874451 5.751670 6.426865 6.787429 5.624867 4.875830 6.495458 6.046908 3.378981 5.129468 6.674846 6.321086 2.143817 7.305010 5.318199 1.083972 3.378922 2.163360 7.412575 5.477038 6.581200 5.731086 6.743039 7.387922 6.637263 7.737498 7.028195 4.449131 7.251618 4.935021 7.529382 2.505985 8.154646 4.705489 0.000000 5.866371 4.393928 5.277038 2.064919 4.727597 5.907910 5.477810 5.192537 5.159936 5.083045 4.857710 3.247869 5.003317 4.904721 4.617437 3.810453 5.649368 3.282635 3.381159 1.084820 2.149696 5.641375 3.289539 4.618012 3.992137 6.708980 6.396792 4.983583 6.047851 6.295474 5.627311 5.507232 5.366014 5.208776 4.890663 6.650083 2.609386 4.294214 0.000000 6.600887 5.171251 5.850529 3.376240 6.044838 7.014965 6.997214 5.981878 5.393681 6.340061 5.546037 3.806879 5.163568 6.127818 5.039048 3.394718 5.869722 3.759499 2.172369 2.146307 1.082371 5.664593 3.445806 4.563363 5.596498 7.635644 7.754720 6.609066 7.784338 7.566110 5.468000 7.045037 5.051677 6.697244 4.318888 6.881881 3.370744 2.519749 2.483381 0.000000 9.679501 9.923352 4.505145 8.068604 10.012624 10.439878 11.189496 8.356080 7.659100 7.913972 5.743518 8.859088 6.344869 6.636288 3.387440 8.913813 2.142923 3.876868 8.077679 7.151072 7.117448 1.084236 3.394900 2.156418 9.104615 11.415252 10.629635 11.062128 11.450894 12.084564 8.288349 8.681013 5.964811 6.503180 9.748037 2.485875 4.957781 8.338511 6.650840 6.580484 0.000000 7.370259 6.548108 4.582803 4.368386 6.903463 7.796097 7.880837 6.353153 5.871324 6.166636 4.851480 5.306439 5.111582 5.428365 3.383972 5.421165 3.873187 2.141527 4.506721 3.184665 3.229049 3.397111 1.084424 2.155665 6.087224 8.672671 8.229793 7.508693 8.374089 8.713081 6.369391 6.839106 5.054494 5.613677 6.428240 4.956700 2.464701 5.002068 2.601167 2.693027 4.298338 0.000000 9.399091 8.940419 5.259232 6.819529 9.219846 9.969252 10.246237 8.224135 7.590696 7.908817 6.091777 7.720069 6.512007 6.862401 3.871784 7.731119 3.404555 3.406916 6.715646 5.668184 5.556309 2.157645 2.155198 1.083659 8.344284 10.894658 10.307333 9.910098 10.648334 11.116496 8.121130 8.627798 6.210795 6.849633 8.670407 4.309457 4.298603 6.985691 5.052584 4.820737 2.488423 2.489778 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8538,-1.7148,.8985;-3.3209,.8888,.0582;2.6378,-2.0216,.1535;-1.3361,1.6955,-.8616;-3.4295,-.163,-.9408;-3.7552,-1.4526,-.1935;-4.5168,.1921,-1.9389;-1.5003,-1.8135,.6456;-.6548,-1.401,1.6794;-.9657,-2.3087,-.5449;1.2502,-1.942,.3223;-2.1561,1.5898,.1766;.7237,-1.4712,1.5218;.4193,-2.3631,-.7062;3.3284,-.8476,-.121;-1.9188,2.1908,1.4209;4.7213,-.9374,-.109;2.6937,.3593,-.4119;-.7565,2.9268,1.5745;-.2062,2.4079,-.6891;.1296,3.0393,.4971;5.4814,.195,-.3894;3.4691,1.4866,-.6869;4.8612,1.4137,-.6786;-2.4707,-.2506,-1.447;-4.7338,-1.3757,.2817;-3.7759,-2.2889,-.8983;-4.2544,1.108,-2.4719;-4.6319,-.6126,-2.67;-5.4735,.3411,-1.4311;-1.09,-1.0142,2.5927;-1.6101,-2.6349,-1.3504;1.3903,-1.1397,2.3088;.8527,-2.7243,-1.631;-2.6292,2.057,2.2265;5.19,-1.8873,.1199;1.6148,.4245,-.4206;-.5342,3.3995,2.5243;.4505,2.4683,-1.5504;1.055,3.5947,.5787;6.5632,.124,-.3788;2.9708,2.424,-.9084;5.4571,2.2929,-.8932; 0.4005681 0.1696223 0.1377813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.04D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 8.09D-07 NBFU= 641 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.30984412312 -1054.30984412 1 1.049808083587e+03 -6.492309046541e+03 2.370415550787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13312 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.73D-14 1.00D-09 XBig12= 3.37D+02 6.17D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.73D-14 1.00D-09 XBig12= 5.28D+01 8.51D-01. 129 vectors produced by pass 2 Test12= 4.73D-14 1.00D-09 XBig12= 3.83D-01 4.81D-02. 129 vectors produced by pass 3 Test12= 4.73D-14 1.00D-09 XBig12= 1.25D-03 2.61D-03. 129 vectors produced by pass 4 Test12= 4.73D-14 1.00D-09 XBig12= 2.61D-06 1.03D-04. 123 vectors produced by pass 5 Test12= 4.73D-14 1.00D-09 XBig12= 4.34D-09 3.13D-06. 42 vectors produced by pass 6 Test12= 4.73D-14 1.00D-09 XBig12= 6.33D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 4.73D-14 1.00D-09 XBig12= 8.55D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 813 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 361.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.630 42.574 322.802 -5.023 18.944 323.248 453.312 38.519 338.584 -10.254 22.588 349.358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99127.500S Tue Oct 8 10:44:02 2024 -19.16785 -19.15689 -19.15525 -14.31605 -10.27036 -10.24262 -10.23925 -10.23430 -10.23032 -10.22372 -10.21081 -10.19153 -10.18279 -10.18249 -10.18074 -10.18032 -10.17916 -10.17893 -10.17859 -10.17537 -10.17533 -10.17482 -10.17128 -10.15973 -1.08132 -1.08044 -1.06138 -0.94634 -0.86976 -0.85588 -0.81093 -0.80336 -0.76902 -0.76191 -0.75430 -0.74925 -0.73366 -0.69046 -0.65228 -0.63949 -0.63268 -0.62666 -0.61431 -0.59582 -0.57993 -0.55386 -0.55093 -0.52871 -0.50707 -0.50349 -0.49854 -0.49047 -0.47841 -0.47328 -0.45534 -0.45077 -0.44622 -0.44271 -0.43853 -0.43491 -0.42940 -0.42464 -0.41166 -0.40641 -0.40459 -0.39861 -0.39313 -0.39013 -0.37813 -0.37449 -0.37058 -0.36577 -0.35430 -0.34586 -0.33830 -0.33711 -0.32427 -0.31277 -0.29467 -0.27819 -0.26934 -0.26218 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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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.128882 -0.016714 -0.054300 -0.120219 0.249009 -0.523852 -0.671965 0.018815 -0.268078 0.157039 -0.496175 -0.004543 -0.018851 -0.043514 -0.734039 -0.139635 -0.498188 1.429116 -0.199877 -0.211916 -0.015711 -0.284731 -0.362994 -0.499827 0.210516 0.196805 0.201101 0.172818 0.171183 0.170593 0.167336 0.175896 0.173833 0.172911 0.171142 0.163197 0.249985 0.177346 0.184220 0.171734 0.168264 0.179183 0.161966 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.128882 -0.016714 -0.054300 -0.120219 0.459525 -0.125945 -0.157370 0.018815 -0.100742 0.332935 -0.496175 -0.004543 0.154982 0.129397 -0.734039 0.031507 -0.334991 1.679101 -0.022532 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9124,1.782,.5365;3.3165,-.9422,.1921;-2.5652,2.0814,-.3081;1.3165,-1.855,-.5846;3.4578,-.0943,-.9815;3.8128,1.302,-.4797;4.5411,-.6529,-1.8865;1.5633,1.8658,.256;.7017,1.6706,1.3391;1.0484,2.1473,-1.0105;-1.1811,2.0001,-.1135;2.1332,-1.5809,.425;-.6736,1.7445,1.1573;-.3339,2.205,-1.1932;-3.2845,.8942,-.3701;1.8735,-1.9375,1.7558;-4.6746,1.0187,-.389;-2.6796,-.3608,-.4285;.6916,-2.6042,2.0298;.1676,-2.4958,-.2961;-.1911,-2.8906,.9821;-5.4622,-.1269,-.465;-3.4825,-1.5,-.5003;-4.8723,-1.3927,-.5197;2.5045,-.0776,-1.505;4.7863,1.2896,.0115;3.859,1.9942,-1.3256;4.258,-1.6443,-2.2454;4.6811,.001,-2.7514;5.4907,-.7297,-1.3502;1.1216,1.4473,2.3123;1.7055,2.3044,-1.8555;-1.353,1.5793,1.9848;-.7525,2.401,-2.1729;2.5826,-1.6757,2.5305;-5.1198,2.0057,-.3427;-1.6028,-.4528,-.4141;.4519,-2.8892,3.0477;-.4857,-2.697,-1.1385;-1.131,-3.3988,1.1546;-6.5419,-.0287,-.4786;-3.0075,-2.474,-.5412;-5.4896,-2.2816,-.5757; Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9124,1.782,.5365;3.3165,-.9422,.1921;-2.5652,2.0814,-.3081;1.3165,-1.855,-.5846;3.4578,-.0943,-.9815;3.8128,1.302,-.4797;4.5411,-.6529,-1.8865;1.5633,1.8658,.256;.7017,1.6706,1.3391;1.0484,2.1473,-1.0105;-1.1811,2.0001,-.1135;2.1332,-1.5809,.425;-.6736,1.7445,1.1573;-.3339,2.205,-1.1932;-3.2845,.8942,-.3701;1.8735,-1.9375,1.7558;-4.6746,1.0187,-.389;-2.6796,-.3608,-.4285;.6916,-2.6042,2.0298;.1676,-2.4958,-.2961;-.1911,-2.8906,.9821;-5.4622,-.1269,-.465;-3.4825,-1.5,-.5003;-4.8723,-1.3927,-.5197;2.5045,-.0776,-1.505;4.7863,1.2896,.0115;3.859,1.9942,-1.3256;4.258,-1.6443,-2.2454;4.6811,.001,-2.7514;5.4907,-.7297,-1.3502;1.1216,1.4473,2.3123;1.7055,2.3044,-1.8555;-1.353,1.5793,1.9848;-.7525,2.401,-2.1729;2.5826,-1.6757,2.5305;-5.1198,2.0057,-.3427;-1.6028,-.4528,-.4141;.4519,-2.8892,3.0477;-.4857,-2.697,-1.1385;-1.131,-3.3988,1.1546;-6.5419,-.0287,-.4786;-3.0075,-2.474,-.5412;-5.4896,-2.2816,-.5757; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 85 85 2017.8120652156 43 43 43 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469642649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.775458 0.000000 5.550329 6.632192 0.000000 4.126898 2.331588 5.535259 0.000000 2.474378 1.454693 6.439220 2.800442 0.000000 1.440076 2.394573 6.427671 4.026015 1.525640 0.000000 3.801642 2.429782 7.775986 3.679316 1.518036 2.516189 0.000000 1.380425 3.310934 4.172425 3.822513 2.993741 2.432908 4.449811 0.000000 2.354499 3.870353 3.681633 4.063103 4.012068 3.622552 5.526688 1.397769 0.000000 2.449676 4.016862 3.681762 4.033773 3.291056 2.939057 4.561487 1.395807 2.422400 0.000000 4.150462 5.383176 1.400048 4.617551 5.163297 5.055707 6.551716 2.772436 2.400725 2.407663 0.000000 3.453781 1.364686 6.002004 1.327136 2.437741 3.456943 3.464365 3.497538 3.668406 4.139611 4.908944 0.000000 3.639518 4.906207 2.416383 4.466692 5.002471 4.796191 6.496561 2.414778 1.389244 2.797663 1.392049 4.412780 0.000000 3.702514 5.014862 2.403588 4.424671 4.439452 4.303386 5.693267 2.411310 2.787546 1.395472 1.387615 4.799751 2.419148 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2.674185 8.595691 4.390470 2.161581 2.775136 1.093340 4.974043 5.994115 5.303499 7.314016 3.892156 7.099931 6.524067 8.977862 4.918357 10.359287 8.230494 6.161948 5.706639 6.510927 11.005226 9.046288 10.417343 3.060529 2.535432 3.175336 1.776922 1.775566 0.000000 2.544058 3.875883 4.567321 4.397180 4.322455 3.880554 5.808053 2.144436 1.083125 3.396447 3.389994 3.708814 2.155212 3.870448 5.187877 3.511719 6.409030 5.022947 4.084043 4.823048 4.723358 7.316976 6.147785 7.211910 4.336932 4.329976 4.585446 6.337794 6.356286 6.102708 0.000000 2.729606 4.162639 4.547845 4.366501 3.096446 2.708852 4.097120 2.161185 3.408045 1.081914 3.385223 4.525278 3.879536 2.146559 5.393967 5.573390 6.671545 5.326273 6.341664 5.276163 6.215855 7.695574 6.574648 7.662909 2.536697 3.742540 2.239292 4.717966 3.868076 4.877356 4.294820 0.000000 4.509108 5.601406 2.641807 5.051999 5.894418 5.730278 7.396611 3.402370 2.155698 3.880882 2.147007 4.957143 1.083347 3.395571 3.121787 4.778143 4.120927 3.368641 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3.873187 2.141527 4.506721 3.184665 3.229049 3.397111 1.084424 2.155665 6.087224 8.672671 8.229793 7.508693 8.374089 8.713081 6.369391 6.839106 5.054494 5.613677 6.428240 4.956700 2.464701 5.002068 2.601167 2.693027 4.298338 0.000000 9.399091 8.940419 5.259232 6.819529 9.219846 9.969252 10.246237 8.224135 7.590696 7.908817 6.091777 7.720069 6.512007 6.862401 3.871784 7.731119 3.404555 3.406916 6.715646 5.668184 5.556309 2.157645 2.155198 1.083659 8.344284 10.894658 10.307333 9.910098 10.648334 11.116496 8.121130 8.627798 6.210795 6.849633 8.670407 4.309457 4.298603 6.985691 5.052584 4.820737 2.488423 2.489778 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8538,-1.7148,.8985;-3.3209,.8888,.0582;2.6378,-2.0216,.1535;-1.3361,1.6955,-.8616;-3.4295,-.163,-.9408;-3.7552,-1.4526,-.1935;-4.5168,.1921,-1.9389;-1.5003,-1.8135,.6456;-.6548,-1.401,1.6794;-.9657,-2.3087,-.5449;1.2502,-1.942,.3223;-2.1561,1.5898,.1766;.7237,-1.4712,1.5218;.4193,-2.3631,-.7062;3.3284,-.8476,-.121;-1.9188,2.1908,1.4209;4.7213,-.9374,-.109;2.6937,.3593,-.4119;-.7565,2.9268,1.5745;-.2062,2.4079,-.6891;.1296,3.0393,.4971;5.4814,.195,-.3894;3.4691,1.4866,-.6869;4.8612,1.4137,-.6786;-2.4707,-.2506,-1.447;-4.7338,-1.3757,.2817;-3.7759,-2.2889,-.8983;-4.2544,1.108,-2.4719;-4.6319,-.6126,-2.67;-5.4735,.3411,-1.4311;-1.09,-1.0142,2.5927;-1.6101,-2.6349,-1.3504;1.3903,-1.1397,2.3088;.8527,-2.7243,-1.631;-2.6292,2.057,2.2265;5.19,-1.8873,.1199;1.6148,.4245,-.4206;-.5342,3.3995,2.5243;.4505,2.4683,-1.5504;1.055,3.5947,.5787;6.5632,.124,-.3788;2.9708,2.424,-.9084;5.4571,2.2929,-.8932; 0.4005681 0.1696223 0.1377813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.04D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 8.09D-07 NBFU= 641 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.30984412291 -1054.30984412310 -0.000000000189 -1054.30984412 2 1.049808083966e+03 -6.492309047253e+03 2.370415551120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.06706 0.07225 0.07537 0.07722 0.08159 0.08419 0.08850 0.09445 0.09573 0.10313 0.10764 0.10869 0.11349 0.11440 0.11782 0.11904 0.12100 0.12297 0.12775 0.12990 0.13281 0.13769 0.13898 0.14247 0.14283 0.14451 0.14938 0.15265 0.15549 0.15853 0.16038 0.16391 0.16513 0.16771 0.17253 0.17460 0.18026 0.18362 0.18468 0.18668 0.18943 0.19085 0.19468 0.19698 0.19875 0.20240 0.20369 0.20435 0.20802 0.20894 0.21352 0.21677 0.21761 0.22122 0.22293 0.22447 0.22809 0.23044 0.23100 0.23268 0.23516 0.23752 0.23930 0.24054 0.24515 0.24770 0.24859 0.25362 0.25618 0.25742 0.26014 0.26278 0.26631 0.26935 0.27141 0.27420 0.27564 0.28018 0.28300 0.28430 0.28622 0.29012 0.29195 0.29339 0.29790 0.29954 0.30265 0.30411 0.30813 0.31359 0.31786 0.31836 0.32499 0.33335 0.33407 0.33849 0.34059 0.34819 0.35017 0.35521 0.35663 0.36457 0.36585 0.36807 0.37214 0.37980 0.38230 0.38682 0.38974 0.39322 0.39727 0.40304 0.41138 0.41394 0.41597 0.42124 0.43372 0.43984 0.44152 0.45090 0.46465 0.47048 0.48609 0.49506 0.49918 0.50844 0.52693 0.53032 0.53783 0.54043 0.54264 0.54875 0.55451 0.55804 0.56205 0.56678 0.57306 0.57514 0.57776 0.58249 0.58941 0.59550 0.59859 0.60516 0.60947 0.61326 0.61885 0.61984 0.62153 0.63554 0.64103 0.64350 0.64809 0.65468 0.65877 0.66090 0.67022 0.67341 0.67635 0.68119 0.68259 0.68837 0.69426 0.69752 0.70154 0.70689 0.71060 0.71686 0.72235 0.72504 0.72940 0.73310 0.73771 0.73836 0.74570 0.74787 0.75148 0.75721 0.75998 0.76361 0.76521 0.76938 0.77610 0.78466 0.78981 0.79334 0.80268 0.80985 0.81855 0.81957 0.83353 0.83936 0.84138 0.84868 0.85148 0.85303 0.85809 0.86701 0.87296 0.87746 0.88770 0.90059 0.90570 0.91283 0.91505 0.92567 0.93058 0.93270 0.94529 0.95232 0.96440 0.97044 0.97711 0.98639 0.99117 0.99951 1.00642 1.00818 1.01840 1.02588 1.02680 1.03169 1.03919 1.05576 1.05977 1.06751 1.07164 1.08187 1.09083 1.09269 1.09958 1.10818 1.11465 1.12050 1.13292 1.13883 1.14345 1.14688 1.15118 1.15430 1.17444 1.18149 1.19749 1.19984 1.21032 1.21393 1.23953 1.24850 1.28135 1.29491 1.30999 1.31379 1.33036 1.34014 1.34258 1.36442 1.37033 1.39602 1.42182 1.42814 1.45441 1.47064 1.47593 1.48226 1.49100 1.49985 1.50985 1.52149 1.52357 1.52494 1.53164 1.53687 1.54762 1.55506 1.56137 1.56666 1.56837 1.57007 1.57979 1.58488 1.58607 1.58757 1.60544 1.60919 1.61510 1.62140 1.63329 1.63923 1.64151 1.65165 1.65668 1.66449 1.67029 1.67382 1.68223 1.68904 1.69308 1.69950 1.70681 1.72883 1.73616 1.74455 1.74847 1.75212 1.76457 1.76813 1.77147 1.78500 1.78786 1.79047 1.80484 1.81636 1.82367 1.82543 1.83622 1.84831 1.85373 1.87434 1.88796 1.89052 1.90888 1.91758 1.91975 1.92794 1.92948 1.93430 1.93684 1.94564 1.95568 1.96638 1.96931 1.97540 1.97847 1.98239 1.99028 1.99339 2.00590 2.01006 2.02019 2.03440 2.04061 2.04621 2.05627 2.06837 2.07812 2.08757 2.09182 2.09886 2.10442 2.10851 2.11615 2.12780 2.13373 2.13775 2.14803 2.19189 2.20752 2.21297 2.22535 2.24224 2.28083 2.29186 2.30147 2.33246 2.33795 2.34132 2.35040 2.35485 2.37863 2.39715 2.40068 2.40644 2.41349 2.42463 2.44298 2.46187 2.46974 2.49557 2.49944 2.50515 2.51407 2.53167 2.53598 2.57303 2.58140 2.59681 2.61408 2.63295 2.63645 2.64356 2.64564 2.65716 2.66908 2.67403 2.68684 2.69735 2.70197 2.71673 2.72489 2.73046 2.74385 2.74690 2.75604 2.76365 2.76676 2.77268 2.78031 2.78589 2.79331 2.79719 2.80487 2.80923 2.81352 2.82038 2.82679 2.83004 2.83310 2.84061 2.84653 2.86325 2.86724 2.88528 2.89423 2.89921 2.90705 2.91093 2.93201 2.93885 2.94222 2.94761 2.95577 2.96506 2.98014 2.99047 3.00164 3.01258 3.03681 3.04960 3.06875 3.08448 3.08641 3.10396 3.11323 3.12841 3.13606 3.15563 3.17079 3.19395 3.19708 3.19914 3.23478 3.24919 3.28371 3.30607 3.33293 3.34315 3.35625 3.38123 3.39640 3.40987 3.42210 3.45378 3.47418 3.50026 3.52610 3.52776 3.53136 3.54168 3.60577 3.62856 3.63959 3.66156 3.69106 3.73549 3.74758 3.80814 3.82762 3.85328 3.88838 3.99183 4.00251 4.01414 4.02631 4.03529 4.03761 4.04286 4.06485 4.12997 4.15252 4.16102 4.16928 4.17473 4.17968 4.21500 4.24252 4.25842 4.30760 4.44320 4.52676 4.84493 4.85216 5.11616 5.14999 5.19586 5.22005 5.38762 5.42623 5.45483 5.76604 5.83532 5.88394 23.61885 23.64159 23.70868 23.82832 23.86859 23.91861 23.93952 23.95762 23.97258 23.97741 23.98632 23.99952 24.06137 24.07602 24.09597 24.10029 24.10642 24.15708 24.19260 24.19628 35.67976 49.97008 49.97669 50.00010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.128882 -0.016714 -0.054300 -0.120219 0.249009 -0.523852 -0.671965 0.018815 -0.268078 0.157039 -0.496175 -0.004543 -0.018851 -0.043513 -0.734038 -0.139635 -0.498188 1.429116 -0.199877 -0.211916 -0.015711 -0.284731 -0.362994 -0.499827 0.210516 0.196805 0.201101 0.172818 0.171183 0.170593 0.167336 0.175896 0.173833 0.172911 0.171142 0.163197 0.249985 0.177346 0.184220 0.171734 0.168264 0.179183 0.161966 -0.00000 -0.7574 1.7758 -1.0241 2.1854 -130.5914 -138.7326 -135.2409 13.3968 6.9269 11.2678 4.2635 -3.8776 -0.3859 13.3968 6.9269 11.2678 -9.3918 29.5738 20.4216 5.2593 -13.8190 -34.0372 -29.0933 4.0314 -9.2981 -28.6315 -6559.9299 -2790.2227 -921.6856 140.7302 96.1942 105.7777 90.9059 24.2757 56.4721 -1645.0972 -1423.0385 -573.3737 21.5710 -0.0388 -12.5817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON28 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3098441 RMSD=3.868e-09 Dipole=0.2819811,-0.7677666,-0.2650785 Quadrupole=3.7419629,-6.2440666,2.5021036,8.689064,-7.0559349,-7.0863518 PG=C01 [X(C20H19N1O3)] 0 2.9123563988 1.7820298084 0.5365030024 0 3.3164924236 -0.9421629847 0.1920998504 0 -2.5651546614 2.0814057467 -0.3081265257 0 1.3165464757 -1.8549672703 -0.5846272495 0 3.4578304494 -0.0943213186 -0.981493063 0 3.8127830734 1.3020235559 -0.4796887472 0 4.5410611271 -0.6528908315 -1.8865042127 0 1.5633366611 1.8657990015 0.2559656074 0 0.7016872914 1.6706433432 1.3391245696 0 1.0483947718 2.1472915713 -1.0104756553 0 -1.1810879232 2.0001107936 -0.1134898498 0 2.1331881314 -1.5808639914 0.4249539533 0 -0.6736267995 1.7445024978 1.1573163986 0 -0.3338625175 2.2050260067 -1.1931636464 0 -3.2844557296 0.8942420921 -0.3701023564 0 1.8735336306 -1.9374895472 1.7557906892 0 -4.6745776296 1.018721892 -0.3889614499 0 -2.6796450376 -0.3607665102 -0.428450858 0 0.6916000932 -2.6041695512 2.0297574172 0 0.1676114873 -2.4957606092 -0.2961331604 0 -0.191053246 -2.8906196353 0.9821331015 0 -5.4622481699 -0.1269256543 -0.4649938227 0 -3.4825283136 -1.5000334134 -0.500304661 0 -4.8722517678 -1.3927168615 -0.5196662145 0 2.5045051483 -0.0775843091 -1.5049503276 0 4.7863360816 1.2896408907 0.0115355421 0 3.8590126339 1.9941717622 -1.3255575338 0 4.2580012776 -1.6443366351 -2.2453705188 0 4.6810952422 0.0009828532 -2.7513585443 0 5.4907426788 -0.7297237398 -1.3502259143 0 1.1215726096 1.4473394261 2.3122589486 0 1.7055488547 2.3043550819 -1.8554709438 0 -1.3530000761 1.5792804066 1.984839852 0 -0.7525326679 2.401011642 -2.1728793014 0 2.5825961924 -1.6757301279 2.5304785002 0 -5.11979167 2.0056772161 -0.342707215 0 -1.6027570741 -0.4528498027 -0.4141060116 0 0.4518799684 -2.8891726583 3.0477467262 0 -0.4856956511 -2.6970386504 -1.1384580023 0 -1.1310294775 -3.3987657457 1.1546418509 0 -6.5419389787 -0.0286812885 -0.4785615361 0 -3.0075334452 -2.4740357734 -0.5412364506 0 -5.4896209135 -2.2815558683 -0.5756839545 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9124,1.782,.5365;3.3165,-.9422,.1921;-2.5652,2.0814,-.3081;1.3165,-1.855,-.5846;3.4578,-.0943,-.9815;3.8128,1.302,-.4797;4.5411,-.6529,-1.8865;1.5633,1.8658,.256;.7017,1.6706,1.3391;1.0484,2.1473,-1.0105;-1.1811,2.0001,-.1135;2.1332,-1.5809,.425;-.6736,1.7445,1.1573;-.3339,2.205,-1.1932;-3.2845,.8942,-.3701;1.8735,-1.9375,1.7558;-4.6746,1.0187,-.389;-2.6796,-.3608,-.4285;.6916,-2.6042,2.0298;.1676,-2.4958,-.2961;-.1911,-2.8906,.9821;-5.4622,-.1269,-.465;-3.4825,-1.5,-.5003;-4.8723,-1.3927,-.5197;2.5045,-.0776,-1.505;4.7863,1.2896,.0115;3.859,1.9942,-1.3256;4.258,-1.6443,-2.2454;4.6811,.001,-2.7514;5.4907,-.7297,-1.3502;1.1216,1.4473,2.3123;1.7055,2.3044,-1.8555;-1.353,1.5793,1.9848;-.7525,2.401,-2.1729;2.5826,-1.6757,2.5305;-5.1198,2.0057,-.3427;-1.6028,-.4528,-.4141;.4519,-2.8892,3.0477;-.4857,-2.697,-1.1385;-1.131,-3.3988,1.1546;-6.5419,-.0287,-.4786;-3.0075,-2.474,-.5412;-5.4896,-2.2816,-.5757; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 85 85 2017.8120652156 43 43 43 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469642649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.775458 0.000000 5.550329 6.632192 0.000000 4.126898 2.331588 5.535259 0.000000 2.474378 1.454693 6.439220 2.800442 0.000000 1.440076 2.394573 6.427671 4.026015 1.525640 0.000000 3.801642 2.429782 7.775986 3.679316 1.518036 2.516189 0.000000 1.380425 3.310934 4.172425 3.822513 2.993741 2.432908 4.449811 0.000000 2.354499 3.870353 3.681633 4.063103 4.012068 3.622552 5.526688 1.397769 0.000000 2.449676 4.016862 3.681762 4.033773 3.291056 2.939057 4.561487 1.395807 2.422400 0.000000 4.150462 5.383176 1.400048 4.617551 5.163297 5.055707 6.551716 2.772436 2.400725 2.407663 0.000000 3.453781 1.364686 6.002004 1.327136 2.437741 3.456943 3.464365 3.497538 3.668406 4.139611 4.908944 0.000000 3.639518 4.906207 2.416383 4.466692 5.002471 4.796191 6.496561 2.414778 1.389244 2.797663 1.392049 4.412780 0.000000 3.702514 5.014862 2.403588 4.424671 4.439452 4.303386 5.693267 2.411310 2.787546 1.395472 1.387615 4.799751 2.419148 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2.678431 7.400912 4.720531 2.160182 1.090532 2.726929 3.283204 4.311845 3.968914 6.010869 3.930637 5.597402 5.339070 8.089479 4.684145 9.473261 7.658871 6.000154 5.979677 6.571989 10.356989 8.741761 10.038204 3.061991 0.000000 2.099627 3.349578 6.504821 4.672150 2.154328 1.093938 2.790482 2.790667 4.144141 2.832366 5.183798 4.338622 5.174149 4.200261 7.290534 5.375388 8.640074 7.007466 6.514245 5.903020 6.752011 9.598204 8.172438 9.399758 2.481742 1.773164 0.000000 4.614062 2.705688 8.011837 3.384463 2.154114 3.463653 1.091729 5.083203 6.040287 5.118885 6.885536 3.413135 6.883565 6.083580 8.176165 4.667003 9.504162 7.285581 5.649532 4.610395 5.635964 9.997776 7.936112 9.295315 2.465296 3.739116 3.774121 0.000000 4.136496 3.378700 7.925003 4.411288 2.153575 2.758107 1.093222 4.716138 5.946050 4.564409 6.732017 4.368413 6.854973 5.695224 8.361716 5.652829 9.702852 7.727047 6.749960 5.712565 6.785142 10.398617 8.600293 9.909051 2.509432 3.050459 2.584866 1.772599 0.000000 4.064078 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4.656572 4.911319 4.726050 5.079246 4.493663 5.243134 5.459321 6.455174 6.188372 7.731088 7.831533 7.955563 2.499624 4.962705 0.000000 4.599489 5.772946 2.620124 4.991692 5.037186 4.991671 6.118044 3.398381 3.870706 2.158448 2.141370 5.561605 3.395207 1.083300 3.454127 6.415081 4.524989 3.792652 6.693244 5.324211 6.186334 5.611485 5.046636 5.839313 4.147031 6.056887 4.706360 6.440151 5.968173 7.032549 4.953607 2.480374 4.280471 0.000000 4.005095 2.558269 6.976610 3.367327 3.949789 4.409250 4.938777 4.330673 4.019373 5.432092 5.887928 2.155041 4.917983 6.118130 7.031389 1.082326 8.273438 6.178639 2.165315 3.807143 3.400950 8.723025 6.782496 8.059667 4.341066 4.471573 5.474160 5.061294 5.925611 4.940861 3.454819 5.987223 5.136315 7.061479 0.000000 8.083219 8.952467 2.555993 7.509298 8.854018 8.961294 10.138213 6.711347 6.068807 6.205843 3.945372 8.127626 4.699645 4.864991 2.145809 8.298124 1.083714 3.400253 7.787910 6.944188 7.072580 2.163383 3.872399 3.411990 7.988785 9.938288 9.032445 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6.396792 4.983583 6.047851 6.295474 5.627311 5.507232 5.366014 5.208776 4.890663 6.650083 2.609386 4.294214 0.000000 6.600887 5.171251 5.850529 3.376240 6.044838 7.014965 6.997214 5.981878 5.393681 6.340061 5.546037 3.806879 5.163568 6.127818 5.039048 3.394718 5.869722 3.759499 2.172369 2.146307 1.082371 5.664593 3.445806 4.563363 5.596498 7.635644 7.754720 6.609066 7.784338 7.566110 5.468000 7.045037 5.051677 6.697244 4.318888 6.881881 3.370744 2.519749 2.483381 0.000000 9.679501 9.923352 4.505145 8.068604 10.012624 10.439878 11.189496 8.356080 7.659100 7.913972 5.743518 8.859088 6.344869 6.636288 3.387440 8.913813 2.142923 3.876868 8.077679 7.151072 7.117448 1.084236 3.394900 2.156418 9.104615 11.415252 10.629635 11.062128 11.450894 12.084564 8.288349 8.681013 5.964811 6.503180 9.748037 2.485875 4.957781 8.338511 6.650840 6.580484 0.000000 7.370259 6.548108 4.582803 4.368386 6.903463 7.796097 7.880837 6.353153 5.871324 6.166636 4.851480 5.306439 5.111582 5.428365 3.383972 5.421165 3.873187 2.141527 4.506721 3.184665 3.229049 3.397111 1.084424 2.155665 6.087224 8.672671 8.229793 7.508693 8.374089 8.713081 6.369391 6.839106 5.054494 5.613677 6.428240 4.956700 2.464701 5.002068 2.601167 2.693027 4.298338 0.000000 9.399091 8.940419 5.259232 6.819529 9.219846 9.969252 10.246237 8.224135 7.590696 7.908817 6.091777 7.720069 6.512007 6.862401 3.871784 7.731119 3.404555 3.406916 6.715646 5.668184 5.556309 2.157645 2.155198 1.083659 8.344284 10.894658 10.307333 9.910098 10.648334 11.116496 8.121130 8.627798 6.210795 6.849633 8.670407 4.309457 4.298603 6.985691 5.052584 4.820737 2.488423 2.489778 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8538,-1.7148,.8985;-3.3209,.8888,.0582;2.6378,-2.0216,.1535;-1.3361,1.6955,-.8616;-3.4295,-.163,-.9408;-3.7552,-1.4526,-.1935;-4.5168,.1921,-1.9389;-1.5003,-1.8135,.6456;-.6548,-1.401,1.6794;-.9657,-2.3087,-.5449;1.2502,-1.942,.3223;-2.1561,1.5898,.1766;.7237,-1.4712,1.5218;.4193,-2.3631,-.7062;3.3284,-.8476,-.121;-1.9188,2.1908,1.4209;4.7213,-.9374,-.109;2.6937,.3593,-.4119;-.7565,2.9268,1.5745;-.2062,2.4079,-.6891;.1296,3.0393,.4971;5.4814,.195,-.3894;3.4691,1.4866,-.6869;4.8612,1.4137,-.6786;-2.4707,-.2506,-1.447;-4.7338,-1.3757,.2817;-3.7759,-2.2889,-.8983;-4.2544,1.108,-2.4719;-4.6319,-.6126,-2.67;-5.4735,.3411,-1.4311;-1.09,-1.0142,2.5927;-1.6101,-2.6349,-1.3504;1.3903,-1.1397,2.3088;.8527,-2.7243,-1.631;-2.6292,2.057,2.2265;5.19,-1.8873,.1199;1.6148,.4245,-.4206;-.5342,3.3995,2.5243;.4505,2.4683,-1.5504;1.055,3.5947,.5787;6.5632,.124,-.3788;2.9708,2.424,-.9084;5.4571,2.2929,-.8932; 0.4005681 0.1696223 0.1377813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.04D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 8.09D-07 NBFU= 641 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.30984412291 -1054.30984412 1 1.049808084559e+03 -6.492309046550e+03 2.370415549823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6206 268.33 0.0144 0.000 85 86 0.67057 85 87 0.16419 -1054.14003869 2 Singlet-A 4.7825 259.25 0.0274 0.000 84 86 -0.11736 85 86 -0.17397 85 87 0.64646 3 Singlet-A 4.8946 253.31 0.0237 0.000 79 88 -0.13408 83 86 0.53654 84 86 0.38838 84 87 0.12934 4 Singlet-A 4.9252 251.73 0.0552 0.000 83 86 -0.38985 84 86 0.42466 84 87 0.30967 85 89 -0.12926 5 Singlet-A 5.0324 246.37 0.0141 0.000 82 91 0.12149 83 86 0.11095 84 86 -0.37461 84 87 0.48758 85 89 -0.22105 6 Singlet-A 5.2071 238.11 0.0094 0.000 83 87 0.45365 84 87 0.27265 85 89 0.34525 85 90 -0.24667 7 Singlet-A 5.2130 237.84 0.0082 0.000 83 87 0.49809 84 87 -0.18344 85 89 -0.42031 8 Singlet-A 5.2362 236.78 0.0208 0.000 84 90 0.12741 85 88 0.67347 9 Singlet-A 5.2619 235.62 0.1187 0.000 80 86 -0.13749 83 87 0.10431 84 88 0.11836 84 90 -0.19126 85 89 0.24585 85 90 0.57160 10 Singlet-A 5.2870 234.51 0.0154 0.000 80 86 0.65370 80 87 -0.17487 PT38990.200S Tue Oct 8 13:29:57 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0.54043 0.54264 0.54875 0.55451 0.55804 0.56205 0.56678 0.57306 0.57514 0.57776 0.58249 0.58941 0.59550 0.59859 0.60516 0.60947 0.61326 0.61885 0.61984 0.62153 0.63554 0.64103 0.64350 0.64809 0.65468 0.65877 0.66090 0.67022 0.67341 0.67635 0.68119 0.68259 0.68837 0.69426 0.69752 0.70154 0.70689 0.71060 0.71686 0.72235 0.72504 0.72940 0.73310 0.73771 0.73836 0.74570 0.74787 0.75148 0.75721 0.75998 0.76361 0.76521 0.76938 0.77610 0.78466 0.78981 0.79334 0.80268 0.80985 0.81855 0.81957 0.83353 0.83936 0.84138 0.84868 0.85148 0.85303 0.85809 0.86701 0.87296 0.87746 0.88770 0.90059 0.90570 0.91283 0.91505 0.92567 0.93058 0.93270 0.94529 0.95232 0.96440 0.97044 0.97711 0.98639 0.99117 0.99951 1.00642 1.00818 1.01840 1.02588 1.02680 1.03169 1.03919 1.05576 1.05977 1.06751 1.07164 1.08187 1.09083 1.09269 1.09958 1.10818 1.11465 1.12050 1.13292 1.13883 1.14345 1.14688 1.15118 1.15430 1.17444 1.18149 1.19749 1.19984 1.21032 1.21393 1.23953 1.24850 1.28135 1.29491 1.30999 1.31379 1.33036 1.34014 1.34258 1.36442 1.37033 1.39602 1.42182 1.42814 1.45441 1.47064 1.47593 1.48226 1.49100 1.49985 1.50985 1.52149 1.52357 1.52494 1.53164 1.53687 1.54762 1.55506 1.56137 1.56666 1.56837 1.57007 1.57979 1.58488 1.58607 1.58757 1.60544 1.60919 1.61510 1.62140 1.63329 1.63923 1.64151 1.65165 1.65668 1.66449 1.67029 1.67382 1.68223 1.68904 1.69308 1.69950 1.70681 1.72883 1.73616 1.74455 1.74847 1.75212 1.76457 1.76813 1.77147 1.78500 1.78786 1.79047 1.80484 1.81636 1.82367 1.82543 1.83622 1.84831 1.85373 1.87434 1.88796 1.89052 1.90888 1.91758 1.91975 1.92794 1.92948 1.93430 1.93684 1.94564 1.95568 1.96638 1.96931 1.97540 1.97847 1.98239 1.99028 1.99339 2.00590 2.01006 2.02019 2.03440 2.04061 2.04621 2.05627 2.06837 2.07812 2.08757 2.09182 2.09886 2.10442 2.10851 2.11615 2.12780 2.13373 2.13775 2.14803 2.19189 2.20752 2.21297 2.22535 2.24224 2.28083 2.29186 2.30147 2.33246 2.33795 2.34132 2.35040 2.35485 2.37863 2.39715 2.40068 2.40644 2.41349 2.42463 2.44298 2.46187 2.46974 2.49557 2.49944 2.50515 2.51407 2.53167 2.53598 2.57303 2.58140 2.59681 2.61408 2.63295 2.63645 2.64356 2.64564 2.65716 2.66908 2.67403 2.68684 2.69735 2.70197 2.71673 2.72489 2.73046 2.74385 2.74690 2.75604 2.76365 2.76676 2.77268 2.78031 2.78589 2.79331 2.79719 2.80487 2.80923 2.81352 2.82038 2.82679 2.83004 2.83310 2.84061 2.84653 2.86325 2.86724 2.88528 2.89423 2.89921 2.90705 2.91093 2.93201 2.93885 2.94222 2.94761 2.95577 2.96506 2.98014 2.99047 3.00164 3.01258 3.03681 3.04960 3.06875 3.08448 3.08641 3.10396 3.11323 3.12841 3.13606 3.15563 3.17079 3.19395 3.19708 3.19914 3.23478 3.24919 3.28371 3.30607 3.33293 3.34315 3.35625 3.38123 3.39640 3.40987 3.42210 3.45378 3.47418 3.50026 3.52610 3.52776 3.53136 3.54168 3.60577 3.62856 3.63959 3.66156 3.69106 3.73549 3.74758 3.80814 3.82762 3.85328 3.88838 3.99183 4.00251 4.01414 4.02631 4.03529 4.03761 4.04286 4.06485 4.12997 4.15252 4.16102 4.16928 4.17473 4.17968 4.21500 4.24252 4.25842 4.30760 4.44320 4.52676 4.84493 4.85216 5.11616 5.14999 5.19586 5.22005 5.38762 5.42623 5.45483 5.76604 5.83532 5.88394 23.61885 23.64159 23.70868 23.82832 23.86859 23.91861 23.93952 23.95762 23.97258 23.97741 23.98632 23.99952 24.06137 24.07602 24.09597 24.10029 24.10642 24.15708 24.19260 24.19628 35.67976 49.97008 49.97669 50.00010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.128881 -0.016714 -0.054301 -0.120219 0.249009 -0.523852 -0.671965 0.018815 -0.268078 0.157039 -0.496175 -0.004543 -0.018851 -0.043513 -0.734038 -0.139635 -0.498188 1.429116 -0.199878 -0.211915 -0.015711 -0.284731 -0.362994 -0.499827 0.210516 0.196805 0.201101 0.172818 0.171183 0.170593 0.167336 0.175896 0.173833 0.172911 0.171142 0.163197 0.249985 0.177346 0.184220 0.171734 0.168264 0.179183 0.161966 -0.00000 -0.7574 1.7758 -1.0241 2.1854 -130.5914 -138.7326 -135.2409 13.3968 6.9269 11.2678 4.2635 -3.8776 -0.3859 13.3968 6.9269 11.2678 -9.3917 29.5738 20.4216 5.2593 -13.8190 -34.0372 -29.0934 4.0314 -9.2981 -28.6315 -6559.9299 -2790.2227 -921.6856 140.7302 96.1942 105.7777 90.9059 24.2757 56.4721 -1645.0972 -1423.0385 -573.3737 21.5710 -0.0388 -12.5817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON28 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3098441 RMSD=6.063e-09 PG=C01 [X(C20H19N1O3)] 0 2.9123563988 1.7820298084 0.5365030024 0 3.3164924236 -0.9421629847 0.1920998504 0 -2.5651546614 2.0814057467 -0.3081265257 0 1.3165464757 -1.8549672703 -0.5846272495 0 3.4578304494 -0.0943213186 -0.981493063 0 3.8127830734 1.3020235559 -0.4796887472 0 4.5410611271 -0.6528908315 -1.8865042127 0 1.5633366611 1.8657990015 0.2559656074 0 0.7016872914 1.6706433432 1.3391245696 0 1.0483947718 2.1472915713 -1.0104756553 0 -1.1810879232 2.0001107936 -0.1134898498 0 2.1331881314 -1.5808639914 0.4249539533 0 -0.6736267995 1.7445024978 1.1573163986 0 -0.3338625175 2.2050260067 -1.1931636464 0 -3.2844557296 0.8942420921 -0.3701023564 0 1.8735336306 -1.9374895472 1.7557906892 0 -4.6745776296 1.018721892 -0.3889614499 0 -2.6796450376 -0.3607665102 -0.428450858 0 0.6916000932 -2.6041695512 2.0297574172 0 0.1676114873 -2.4957606092 -0.2961331604 0 -0.191053246 -2.8906196353 0.9821331015 0 -5.4622481699 -0.1269256543 -0.4649938227 0 -3.4825283136 -1.5000334134 -0.500304661 0 -4.8722517678 -1.3927168615 -0.5196662145 0 2.5045051483 -0.0775843091 -1.5049503276 0 4.7863360816 1.2896408907 0.0115355421 0 3.8590126339 1.9941717622 -1.3255575338 0 4.2580012776 -1.6443366351 -2.2453705188 0 4.6810952422 0.0009828532 -2.7513585443 0 5.4907426788 -0.7297237398 -1.3502259143 0 1.1215726096 1.4473394261 2.3122589486 0 1.7055488547 2.3043550819 -1.8554709438 0 -1.3530000761 1.5792804066 1.984839852 0 -0.7525326679 2.401011642 -2.1728793014 0 2.5825961924 -1.6757301279 2.5304785002 0 -5.11979167 2.0056772161 -0.342707215 0 -1.6027570741 -0.4528498027 -0.4141060116 0 0.4518799684 -2.8891726583 3.0477467262 0 -0.4856956511 -2.6970386504 -1.1384580023 0 -1.1310294775 -3.3987657457 1.1546418509 0 -6.5419389787 -0.0286812885 -0.4785615361 0 -3.0075334452 -2.4740357734 -0.5412364506 0 -5.4896209135 -2.2815558683 -0.5756839545 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9124,1.782,.5365;3.3165,-.9422,.1921;-2.5652,2.0814,-.3081;1.3165,-1.855,-.5846;3.4578,-.0943,-.9815;3.8128,1.302,-.4797;4.5411,-.6529,-1.8865;1.5633,1.8658,.256;.7017,1.6706,1.3391;1.0484,2.1473,-1.0105;-1.1811,2.0001,-.1135;2.1332,-1.5809,.425;-.6736,1.7445,1.1573;-.3339,2.205,-1.1932;-3.2845,.8942,-.3701;1.8735,-1.9375,1.7558;-4.6746,1.0187,-.389;-2.6796,-.3608,-.4285;.6916,-2.6042,2.0298;.1676,-2.4958,-.2961;-.1911,-2.8906,.9821;-5.4622,-.1269,-.465;-3.4825,-1.5,-.5003;-4.8723,-1.3927,-.5197;2.5045,-.0776,-1.505;4.7863,1.2896,.0115;3.859,1.9942,-1.3256;4.258,-1.6443,-2.2454;4.6811,.001,-2.7514;5.4907,-.7297,-1.3502;1.1216,1.4473,2.3123;1.7055,2.3044,-1.8555;-1.353,1.5793,1.9848;-.7525,2.401,-2.1729;2.5826,-1.6757,2.5305;-5.1198,2.0057,-.3427;-1.6028,-.4528,-.4141;.4519,-2.8892,3.0477;-.4857,-2.697,-1.1385;-1.131,-3.3988,1.1546;-6.5419,-.0287,-.4786;-3.0075,-2.474,-.5412;-5.4896,-2.2816,-.5757; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 85 85 2017.8120652156 43 43 43 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469642649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.775458 0.000000 5.550329 6.632192 0.000000 4.126898 2.331588 5.535259 0.000000 2.474378 1.454693 6.439220 2.800442 0.000000 1.440076 2.394573 6.427671 4.026015 1.525640 0.000000 3.801642 2.429782 7.775986 3.679316 1.518036 2.516189 0.000000 1.380425 3.310934 4.172425 3.822513 2.993741 2.432908 4.449811 0.000000 2.354499 3.870353 3.681633 4.063103 4.012068 3.622552 5.526688 1.397769 0.000000 2.449676 4.016862 3.681762 4.033773 3.291056 2.939057 4.561487 1.395807 2.422400 0.000000 4.150462 5.383176 1.400048 4.617551 5.163297 5.055707 6.551716 2.772436 2.400725 2.407663 0.000000 3.453781 1.364686 6.002004 1.327136 2.437741 3.456943 3.464365 3.497538 3.668406 4.139611 4.908944 0.000000 3.639518 4.906207 2.416383 4.466692 5.002471 4.796191 6.496561 2.414778 1.389244 2.797663 1.392049 4.412780 0.000000 3.702514 5.014862 2.403588 4.424671 4.439452 4.303386 5.693267 2.411310 2.787546 1.395472 1.387615 4.799751 2.419148 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2.678431 7.400912 4.720531 2.160182 1.090532 2.726929 3.283204 4.311845 3.968914 6.010869 3.930637 5.597402 5.339070 8.089479 4.684145 9.473261 7.658871 6.000154 5.979677 6.571989 10.356989 8.741761 10.038204 3.061991 0.000000 2.099627 3.349578 6.504821 4.672150 2.154328 1.093938 2.790482 2.790667 4.144141 2.832366 5.183798 4.338622 5.174149 4.200261 7.290534 5.375388 8.640074 7.007466 6.514245 5.903020 6.752011 9.598204 8.172438 9.399758 2.481742 1.773164 0.000000 4.614062 2.705688 8.011837 3.384463 2.154114 3.463653 1.091729 5.083203 6.040287 5.118885 6.885536 3.413135 6.883565 6.083580 8.176165 4.667003 9.504162 7.285581 5.649532 4.610395 5.635964 9.997776 7.936112 9.295315 2.465296 3.739116 3.774121 0.000000 4.136496 3.378700 7.925003 4.411288 2.153575 2.758107 1.093222 4.716138 5.946050 4.564409 6.732017 4.368413 6.854973 5.695224 8.361716 5.652829 9.702852 7.727047 6.749960 5.712565 6.785142 10.398617 8.600293 9.909051 2.509432 3.050459 2.584866 1.772599 0.000000 4.064078 2.674185 8.595691 4.390470 2.161581 2.775136 1.093340 4.974043 5.994115 5.303499 7.314016 3.892156 7.099931 6.524067 8.977862 4.918357 10.359287 8.230494 6.161948 5.706639 6.510927 11.005226 9.046288 10.417343 3.060529 2.535432 3.175336 1.776922 1.775566 0.000000 2.544058 3.875883 4.567321 4.397180 4.322455 3.880554 5.808053 2.144436 1.083125 3.396447 3.389994 3.708814 2.155212 3.870448 5.187877 3.511719 6.409030 5.022947 4.084043 4.823048 4.723358 7.316976 6.147785 7.211910 4.336932 4.329976 4.585446 6.337794 6.356286 6.102708 0.000000 2.729606 4.162639 4.547845 4.366501 3.096446 2.708852 4.097120 2.161185 3.408045 1.081914 3.385223 4.525278 3.879536 2.146559 5.393967 5.573390 6.671545 5.326273 6.341664 5.276163 6.215855 7.695574 6.574648 7.662909 2.536697 3.742540 2.239292 4.717966 3.868076 4.877356 4.294820 0.000000 4.509108 5.601406 2.641807 5.051999 5.894418 5.730278 7.396611 3.402370 2.155698 3.880882 2.147007 4.957143 1.083347 3.395571 3.121787 4.778143 4.120927 3.368641 4.656572 4.911319 4.726050 5.079246 4.493663 5.243134 5.459321 6.455174 6.188372 7.731088 7.831533 7.955563 2.499624 4.962705 0.000000 4.599489 5.772946 2.620124 4.991692 5.037186 4.991671 6.118044 3.398381 3.870706 2.158448 2.141370 5.561605 3.395207 1.083300 3.454127 6.415081 4.524989 3.792652 6.693244 5.324211 6.186334 5.611485 5.046636 5.839313 4.147031 6.056887 4.706360 6.440151 5.968173 7.032549 4.953607 2.480374 4.280471 0.000000 4.005095 2.558269 6.976610 3.367327 3.949789 4.409250 4.938777 4.330673 4.019373 5.432092 5.887928 2.155041 4.917983 6.118130 7.031389 1.082326 8.273438 6.178639 2.165315 3.807143 3.400950 8.723025 6.782496 8.059667 4.341066 4.471573 5.474160 5.061294 5.925611 4.940861 3.454819 5.987223 5.136315 7.061479 0.000000 8.083219 8.952467 2.555993 7.509298 8.854018 8.961294 10.138213 6.711347 6.068807 6.205843 3.945372 8.127626 4.699645 4.864991 2.145809 8.298124 1.083714 3.400253 7.787910 6.944188 7.072580 2.163383 3.872399 3.411990 7.988785 9.938288 9.032445 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3.873187 2.141527 4.506721 3.184665 3.229049 3.397111 1.084424 2.155665 6.087224 8.672671 8.229793 7.508693 8.374089 8.713081 6.369391 6.839106 5.054494 5.613677 6.428240 4.956700 2.464701 5.002068 2.601167 2.693027 4.298338 0.000000 9.399091 8.940419 5.259232 6.819529 9.219846 9.969252 10.246237 8.224135 7.590696 7.908817 6.091777 7.720069 6.512007 6.862401 3.871784 7.731119 3.404555 3.406916 6.715646 5.668184 5.556309 2.157645 2.155198 1.083659 8.344284 10.894658 10.307333 9.910098 10.648334 11.116496 8.121130 8.627798 6.210795 6.849633 8.670407 4.309457 4.298603 6.985691 5.052584 4.820737 2.488423 2.489778 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8538,-1.7148,.8985;-3.3209,.8888,.0582;2.6378,-2.0216,.1535;-1.3361,1.6955,-.8616;-3.4295,-.163,-.9408;-3.7552,-1.4526,-.1935;-4.5168,.1921,-1.9389;-1.5003,-1.8135,.6456;-.6548,-1.401,1.6794;-.9657,-2.3087,-.5449;1.2502,-1.942,.3223;-2.1561,1.5898,.1766;.7237,-1.4712,1.5218;.4193,-2.3631,-.7062;3.3284,-.8476,-.121;-1.9188,2.1908,1.4209;4.7213,-.9374,-.109;2.6937,.3593,-.4119;-.7565,2.9268,1.5745;-.2062,2.4079,-.6891;.1296,3.0393,.4971;5.4814,.195,-.3894;3.4691,1.4866,-.6869;4.8612,1.4137,-.6786;-2.4707,-.2506,-1.447;-4.7338,-1.3757,.2817;-3.7759,-2.2889,-.8983;-4.2544,1.108,-2.4719;-4.6319,-.6126,-2.67;-5.4735,.3411,-1.4311;-1.09,-1.0142,2.5927;-1.6101,-2.6349,-1.3504;1.3903,-1.1397,2.3088;.8527,-2.7243,-1.631;-2.6292,2.057,2.2265;5.19,-1.8873,.1199;1.6148,.4245,-.4206;-.5342,3.3995,2.5243;.4505,2.4683,-1.5504;1.055,3.5947,.5787;6.5632,.124,-.3788;2.9708,2.424,-.9084;5.4571,2.2929,-.8932; 0.4005681 0.1696223 0.1377813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1107 RedAO= T EigKep= 1.17D-06 NBF= 1107 NBsUse= 1103 1.00D-06 EigRej= 9.35D-07 NBFU= 1103 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1236 1233 1233 1236 1236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.31529045495 -1054.38362318212 -0.068332727166 -1054.38368591269 -0.000062730572 -1054.38392789822 -0.000241985531 -1054.38393977445 -0.000011876233 -1054.38394242378 -0.000002649321 -1054.38394252398 -0.000000100200 -1054.38394254773 -0.000000023758 -1054.38394254861 -0.000000000879 -1054.38394254888 -0.000000000266 -1054.38394254867 0.000000000204 -1054.38394255 11 1.049476803594e+03 -6.492398058746e+03 2.370761744559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412426178 LenY= 1410859926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35409.100S Tue Oct 8 15:54:17 2024 -19.16703 -19.15622 -19.15442 -14.31438 -10.26775 -10.24063 -10.23675 -10.23179 -10.22818 -10.22145 -10.20878 -10.18977 -10.18068 -10.18043 -10.17871 -10.17826 -10.17746 -10.17713 -10.17704 -10.17366 -10.17333 -10.17306 -10.16970 -10.15819 -1.07788 -1.07715 -1.05804 -0.94322 -0.86731 -0.85366 -0.80871 -0.80114 -0.76664 -0.75986 -0.75250 -0.74721 -0.73166 -0.68867 -0.65026 -0.63732 -0.63061 -0.62465 -0.61268 -0.59407 -0.57822 -0.55191 -0.54899 -0.52678 -0.50517 -0.50180 -0.49676 -0.48875 -0.47697 -0.47210 -0.45395 -0.44939 -0.44490 -0.44119 -0.43751 -0.43336 -0.42795 -0.42321 -0.41059 -0.40530 -0.40378 -0.39744 -0.39221 -0.38903 -0.37685 -0.37359 -0.36942 -0.36443 -0.35336 -0.34462 -0.33749 -0.33639 -0.32337 -0.31187 -0.29398 -0.27721 -0.26876 -0.26174 -0.24191 -0.23901 -0.22908 -0.03696 -0.02894 -0.01505 -0.01386 -0.01244 -0.00400 0.00397 0.01380 0.01713 0.01993 0.02630 0.02976 0.03539 0.03854 0.04095 0.04334 0.04908 0.05238 0.05514 0.06029 0.06264 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0.91777 0.92389 0.92514 0.92766 0.93257 0.94637 0.95226 0.95627 0.95926 0.96148 0.96896 0.97210 0.98003 0.98522 0.98933 0.99211 0.99971 1.00195 1.01248 1.01563 1.02509 1.03852 1.04171 1.04794 1.05273 1.05891 1.07030 1.07426 1.07791 1.08251 1.08714 1.09353 1.09966 1.10459 1.11111 1.11246 1.11368 1.11844 1.12677 1.12937 1.13478 1.14195 1.14630 1.15449 1.15737 1.16494 1.17044 1.17546 1.17752 1.18196 1.18429 1.18481 1.18908 1.19497 1.20187 1.20563 1.20922 1.21257 1.21569 1.21863 1.22407 1.22753 1.23158 1.23708 1.24024 1.24341 1.24576 1.24993 1.25454 1.25921 1.26309 1.26495 1.26901 1.27755 1.28060 1.28738 1.28995 1.29726 1.30235 1.30686 1.30785 1.31180 1.31804 1.32061 1.32233 1.32926 1.33259 1.33505 1.33797 1.34473 1.34741 1.35133 1.35409 1.35737 1.36447 1.36578 1.36949 1.37180 1.37726 1.38105 1.38386 1.38944 1.39504 1.39771 1.39960 1.40420 1.40998 1.41588 1.41698 1.42095 1.43049 1.43189 1.43203 1.43562 1.43923 1.44235 1.45105 1.45272 1.45650 1.46360 1.46797 1.47340 1.47492 1.47967 1.48296 1.48876 1.49446 1.49907 1.50181 1.50691 1.51213 1.51591 1.52466 1.52687 1.53792 1.53901 1.54811 1.55093 1.55921 1.56495 1.56599 1.57108 1.57267 1.58228 1.59105 1.59549 1.59892 1.60795 1.61494 1.62708 1.63395 1.64390 1.64610 1.65417 1.65980 1.66197 1.66802 1.67468 1.68059 1.68407 1.69690 1.70201 1.71397 1.72153 1.73010 1.73653 1.74002 1.75897 1.76357 1.77423 1.78127 1.78651 1.78954 1.80307 1.80951 1.81630 1.82371 1.83960 1.84525 1.85010 1.85302 1.87354 1.89236 1.89669 1.89944 1.91527 1.92736 1.93803 1.94623 1.95152 1.95530 1.96237 1.97100 1.97644 1.98048 1.98382 1.99635 2.00380 2.00863 2.01611 2.02051 2.03477 2.03557 2.04916 2.05540 2.06044 2.07025 2.07211 2.07359 2.08830 2.09544 2.10199 2.11353 2.12256 2.13464 2.13992 2.14939 2.15687 2.16839 2.16964 2.17316 2.18649 2.20448 2.21080 2.21621 2.22037 2.23147 2.23706 2.25078 2.26872 2.27792 2.30292 2.30774 2.31934 2.33598 2.35539 2.37666 2.39740 2.40234 2.41054 2.41572 2.42656 2.43198 2.44310 2.45680 2.45835 2.46131 2.48293 2.49189 2.50365 2.51157 2.51943 2.52897 2.53801 2.54705 2.55529 2.56131 2.57470 2.57939 2.59083 2.61105 2.62031 2.63413 2.64217 2.67040 2.68645 2.69236 2.70799 2.71975 2.72520 2.73725 2.75423 2.76576 2.77832 2.78868 2.79711 2.80162 2.80829 2.81207 2.81550 2.82025 2.82316 2.83111 2.83826 2.84857 2.85042 2.85230 2.86353 2.86541 2.86847 2.87569 2.88119 2.88275 2.89312 2.89819 2.90019 2.90669 2.91060 2.91620 2.92597 2.92845 2.93046 2.93345 2.94357 2.94699 2.95266 2.95514 2.96322 2.96996 2.97787 2.98549 2.98760 2.99546 3.01180 3.01959 3.03382 3.03977 3.04710 3.05971 3.06781 3.07140 3.07555 3.08621 3.08863 3.10325 3.11216 3.11422 3.13231 3.13496 3.13802 3.14350 3.15094 3.15828 3.17447 3.17899 3.18319 3.19676 3.19762 3.20933 3.21691 3.22205 3.23771 3.24041 3.24365 3.24739 3.25406 3.26028 3.26302 3.27470 3.27955 3.28321 3.28930 3.29293 3.29912 3.30584 3.30841 3.31395 3.32136 3.32639 3.33229 3.33755 3.34540 3.35157 3.35872 3.36241 3.37239 3.37868 3.38437 3.38965 3.39339 3.40260 3.41047 3.41811 3.42136 3.42746 3.43076 3.43957 3.44726 3.45256 3.45943 3.46999 3.47430 3.49029 3.49637 3.50529 3.51336 3.52048 3.52489 3.53356 3.54355 3.55682 3.56864 3.57261 3.58194 3.58311 3.58690 3.59383 3.61212 3.61730 3.62536 3.64451 3.65026 3.66393 3.67203 3.68221 3.68779 3.69415 3.69858 3.70355 3.71075 3.71576 3.72664 3.72867 3.72991 3.73797 3.75441 3.76011 3.76928 3.77582 3.78093 3.79929 3.80760 3.80914 3.81838 3.81995 3.82739 3.85232 3.85516 3.87312 3.89324 3.89909 3.91406 3.93019 3.94533 3.95186 3.96605 3.97102 3.98482 3.98967 4.00448 4.04955 4.06074 4.06731 4.07463 4.09089 4.09849 4.12067 4.13813 4.14123 4.16151 4.16541 4.17153 4.18364 4.19821 4.20542 4.21170 4.21553 4.23586 4.24097 4.25330 4.25607 4.26562 4.27760 4.28548 4.29457 4.30199 4.31012 4.31939 4.32825 4.33342 4.33753 4.34192 4.34344 4.34753 4.35456 4.36141 4.36225 4.36704 4.38460 4.38851 4.39482 4.40126 4.40700 4.41931 4.42780 4.43437 4.44046 4.45343 4.46102 4.46955 4.47118 4.47814 4.48509 4.49140 4.50222 4.51691 4.52844 4.53190 4.55087 4.55511 4.56050 4.56235 4.57382 4.57947 4.58924 4.59144 4.59670 4.60396 4.62184 4.62648 4.63298 4.64119 4.64493 4.65785 4.66257 4.66886 4.69984 4.72610 4.73655 4.75431 4.75886 4.76798 4.77958 4.78992 4.81407 4.82223 4.83293 4.85352 4.86360 4.87104 4.89134 4.89771 4.92068 4.95575 4.96450 5.00414 5.00931 5.03071 5.10570 5.17315 5.18858 5.24491 5.24910 5.26226 5.29598 5.32113 5.33901 5.35002 5.37224 5.39595 5.42466 5.44190 5.45744 5.47417 5.49431 5.51196 5.52957 5.54101 5.55457 5.57448 5.60367 5.63207 5.63469 5.64761 5.67764 5.74049 5.76158 5.77241 5.80923 5.82637 5.85071 5.87457 5.88481 5.90875 5.91713 5.92401 5.93189 5.94980 5.95960 5.96578 5.97425 5.99549 6.00268 6.01332 6.01826 6.02560 6.12767 6.16618 6.19977 6.20993 6.26430 6.38337 6.39913 6.42212 6.52434 6.54294 6.66978 6.70732 6.75010 6.79655 6.83416 6.85610 6.99463 7.08712 7.09808 7.11343 7.11900 7.13190 7.13543 7.15564 7.17232 7.17468 7.18854 7.20188 7.20535 7.21083 7.23544 7.26793 7.27486 7.30675 7.30883 7.31584 7.32486 7.33045 7.33612 7.34049 7.34788 7.35786 7.36843 7.37705 7.38044 7.39793 7.40848 7.42234 7.43676 7.43810 7.45331 7.46038 7.48765 7.49736 7.50122 7.51578 7.53603 7.54319 7.55812 7.56206 7.56736 7.58929 7.59958 7.61404 7.62488 7.62942 7.63285 7.64261 7.66527 7.67923 7.71270 7.78578 7.78920 7.81667 7.86379 7.86723 7.86933 7.91719 7.92236 7.93115 7.94147 7.94972 7.96060 7.96628 7.98331 7.98504 8.02115 8.02951 8.03192 8.04314 8.09216 8.14612 8.16331 8.17017 8.21260 8.21654 8.24525 8.26541 8.28206 8.30319 8.31669 8.31856 8.33263 8.44158 8.46206 8.47274 8.48059 8.48888 8.52982 8.56991 8.61651 8.66720 8.68342 8.75840 8.80301 9.38567 9.39173 10.44106 10.55886 10.72967 11.16711 11.51391 14.45668 14.46256 14.47376 14.50394 14.51690 14.53911 14.59979 14.62323 14.66713 15.01724 15.03724 15.05578 15.07604 15.10675 15.13489 24.01872 24.04478 24.26243 24.26559 24.43546 24.54460 24.91976 24.96133 24.97388 24.97827 24.99390 25.21732 25.37642 25.38790 25.40456 25.42757 25.43275 25.70533 25.79957 25.81921 36.34614 50.28812 50.31009 50.32508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.844214 -0.714811 -0.844870 -1.000123 0.359479 -0.009193 -0.479340 0.759496 -0.246925 -0.252749 0.332785 1.090301 -0.125203 -0.289441 0.395442 -0.484216 -0.337660 -0.135819 0.018057 0.146889 -0.142880 -0.068761 0.068215 -0.569694 0.201107 0.171397 0.189165 0.161556 0.174205 0.171961 0.163984 0.168119 0.167981 0.162958 0.161110 0.153430 0.349434 0.160609 0.177140 0.158009 0.153720 0.173543 0.155804 -0.00000 -0.8979 1.6051 -0.9138 2.0536 -130.2780 -138.2220 -135.0803 12.6958 6.5345 10.8889 4.2488 -3.6952 -0.5536 12.6958 6.5345 10.8889 -13.8807 27.0635 20.2626 4.9000 -14.6885 -31.7505 -28.8159 3.6859 -8.5248 -27.6975 -6571.2243 -2781.8553 -923.3441 130.1932 90.7565 99.7571 87.8210 22.5478 54.2681 -1640.6541 -1420.6696 -573.3717 20.1443 -0.8719 -12.3984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON28 APULGAR 2024-10-08T00:00:00.000 0 Single Point CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3839425 RMSD=5.004e-09 Dipole=0.3387346,-0.695146,-0.2341329 Quadrupole=3.7007178,-5.9933139,2.2925961,8.2345689,-6.6666406,-6.8845994 PG=C01 [X(C20H19N1O3)] 0 2.9123563988 1.7820298084 0.5365030024 0 3.3164924236 -0.9421629847 0.1920998504 0 -2.5651546614 2.0814057467 -0.3081265257 0 1.3165464757 -1.8549672703 -0.5846272495 0 3.4578304494 -0.0943213186 -0.981493063 0 3.8127830734 1.3020235559 -0.4796887472 0 4.5410611271 -0.6528908315 -1.8865042127 0 1.5633366611 1.8657990015 0.2559656074 0 0.7016872914 1.6706433432 1.3391245696 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