Gaussian 16 GINC-HAMILTON28 APULGAR Optimization CONF12 octanol 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=n-Octanol) 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:2.8623,1.5903,-.5708;2.6543,-.7884,1.0668;-2.6439,1.6306,-.699;2.5462,-1.6092,-1.0843;3.902,-.138,.805;3.6598,1.345,.5736;4.7935,-.3563,2.0091;1.5089,1.571,-.5029;.8438,1.2976,-1.6958;.7641,1.8377,.6434;-1.2739,1.5711,-.6065;1.9991,-1.4439,.0993;-.5401,1.2928,-1.7483;-.622,1.8424,.5861;-3.4085,.7845,.0484;.7284,-1.9283,.4318;-2.9401,-.4268,.5434;-4.7249,1.1728,.2738;.0227,-2.5998,-.5425;1.8487,-2.2571,-2.0166;.586,-2.7699,-1.8062;-3.7966,-1.2422,1.2709;-5.5692,.3447,.9968;-5.1112,-.8651,1.5035;4.3671,-.5706,-.0822;3.2529,1.816,1.4727;4.6205,1.823,.3739;5.7659,.109,1.8442;4.3643,.0717,2.9168;4.9624,-1.4203,2.177;1.418,1.0818,-2.588;1.2368,2.0575,1.5905;-1.0455,1.0759,-2.6811;-1.189,2.0652,1.4819;.3228,-1.7723,1.4228;-1.9204,-.7416,.3663;-5.0817,2.1177,-.1172;-.9635,-2.9896,-.3234;2.3328,-2.367,-2.9806;.0592,-3.2847,-2.5972;-3.4253,-2.1842,1.6547;-6.5924,.6533,1.1697;-5.772,-1.5057,2.0725; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499922/Gau-2488005.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499922/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF12 octanol 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 1.4162 1.3553 1.4312 1.3398 1.3744 1.3635 1.3143 1.3324 1.5204 1.514 1.0912 1.0936 1.0914 1.0905 1.0915 1.0903 1.3929 1.3927 1.3849 1.0827 1.3874 1.0811 1.3856 1.3859 1.4 1.0829 1.0833 1.3898 1.3909 1.3777 1.0821 1.3884 1.0818 1.3861 1.0831 1.394 1.0828 1.379 1.0843 1.0808 1.3873 1.0828 1.3893 1.0826 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 121.2911 121.1018 119.684 118.2564 109.4042 107.5977 109.8879 110.8261 109.3166 109.7876 112.4379 112.3501 105.7809 110.7425 108.351 106.8164 110.0724 111.9167 110.7554 108.0057 107.5505 108.3955 115.8933 124.9243 119.1558 120.6805 119.4491 119.8696 120.0622 121.7522 118.181 118.7579 121.2208 119.9564 120.552 116.2093 123.2384 119.8231 119.9833 120.1931 120.3175 119.3109 120.3709 123.1642 116.5126 120.3005 117.7498 120.5168 121.7332 119.3802 120.8644 119.7551 119.6226 119.7883 120.5891 119.5758 119.9262 120.498 123.5955 115.9561 120.4485 117.5789 121.6429 120.7782 120.8467 119.0225 120.1305 120.64 119.2536 120.1052 119.2083 120.3936 120.3981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85.5931 -40.1453 -156.3292 -155.5991 26.3029 98.3824 -141.1421 -21.6424 6.2572 -173.8906 120.4417 -62.4901 -23.1862 158.5436 -179.3703 0.7883 -0.3324 179.6429 -63.3378 63.2688 -179.8876 178.177 -55.2164 61.6272 57.0366 -176.3568 -59.5132 178.9487 -60.9353 60.1452 -61.477 58.6391 179.7196 59.3851 179.5011 -59.4183 -178.0619 2.2677 0.1523 -179.518 177.3988 -1.8046 -0.6418 -179.8453 0.4321 -179.8188 -179.899 -0.1498 0.5511 -179.1429 179.7827 0.0887 176.5789 -3.1697 -0.5272 179.7241 -176.9957 2.695 0.0377 179.7284 179.5813 -0.2391 -0.5709 179.6088 -178.5416 1.2678 -0.3343 179.475 178.3692 -1.5744 0.0463 -179.8974 -0.1122 179.987 179.7059 -0.195 0.2613 -179.9377 -179.5502 0.2508 0.3216 179.9341 -179.7353 -0.1227 0.5209 -179.5449 -179.5788 0.3554 -0.3149 179.7504 179.7109 -0.2238 0.0999 -179.9206 -179.699 0.2805 -0.3936 179.6269 179.9972 0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2030.0105627277 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= 1.04D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 6.71D-07 NBFU= 641 Berny optimization. local minimum Step number 29 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00091 0.00438 0.00562 0.00817 0.01386 0.01725 0.02168 0.02192 0.02206 0.02225 0.02226 0.02229 0.02240 0.02241 0.02244 0.02246 0.02249 0.02254 0.02256 0.02258 0.02261 0.02267 0.02280 0.02291 0.02293 0.02312 0.02319 0.02409 0.02516 0.02614 0.03288 0.03480 0.04345 0.04972 0.05714 0.05794 0.05934 0.05978 0.07544 0.07888 0.11578 0.14553 0.15359 0.15625 0.15878 0.15970 0.15996 0.15997 0.16001 0.16001 0.16006 0.16012 0.16012 0.16033 0.16042 0.16109 0.16262 0.16435 0.17770 0.20317 0.21253 0.21899 0.22052 0.22081 0.22365 0.22532 0.23068 0.23642 0.23883 0.24412 0.24803 0.24890 0.27482 0.29297 0.30030 0.31146 0.33903 0.34167 0.34670 0.34742 0.34782 0.34837 0.34945 0.35508 0.35617 0.35629 0.35646 0.35665 0.35669 0.35676 0.35711 0.35757 0.35792 0.35830 0.35927 0.36169 0.39068 0.41176 0.42733 0.42978 0.43225 0.43261 0.43938 0.45162 0.46206 0.46931 0.47400 0.47663 0.47733 0.47823 0.48102 0.48355 0.48784 0.49707 0.51365 0.52698 0.55017 0.58023 0.60048 0.62133 0.62670 1.09185 -3.52703531e-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 2.71534 2.59980 2.74840 2.56784 2.63873 2.61005 2.50326 2.54199 2.87863 2.86975 2.05784 2.06333 2.06276 2.06600 2.06711 2.06403 2.64149 2.64118 2.62819 2.04674 2.63393 2.04368 2.62731 2.62529 2.65391 2.04786 2.04829 2.63524 2.63969 2.61314 2.04572 2.63811 2.04231 2.62949 2.04855 2.64626 2.04847 2.61782 2.05224 2.04638 2.63342 2.05017 2.64101 2.04968 2.04847 2.11030 2.10879 2.07950 2.05353 1.89390 1.87127 1.89890 1.95087 1.90883 1.93858 1.95097 1.95148 1.83781 1.93027 1.90178 1.88763 1.92427 1.93537 1.92025 1.89567 1.89184 1.89555 2.01864 2.17160 2.09194 2.09978 2.07490 2.10845 2.08894 2.11584 2.07840 2.08185 2.09337 2.10673 2.10421 2.02155 2.15742 2.08506 2.10939 2.08871 2.09392 2.10218 2.08708 2.15449 2.02306 2.10561 2.05733 2.08880 2.13694 2.07970 2.09897 2.10451 2.08587 2.07934 2.11797 2.08356 2.09634 2.10323 2.15704 2.02014 2.10601 2.05741 2.12123 2.10455 2.10915 2.07784 2.09620 2.10406 2.08257 2.09655 2.08197 2.10119 2.10002 1.52581 -0.64902 -2.69487 -2.63791 0.55236 1.77862 -2.39471 -0.29673 0.14178 -3.00247 1.72829 -1.46625 -0.05051 3.09844 -3.13141 0.01305 -0.00419 3.13479 -1.14030 1.04631 3.11898 3.08294 -1.01364 1.05903 0.92878 3.11539 -1.09513 -3.12756 -1.02742 1.06993 -1.05413 1.04601 -3.13982 1.08312 -3.09993 -1.00258 -3.09333 0.05858 0.00196 -3.12931 3.08991 -0.04759 -0.00109 -3.13859 -0.00042 -3.13487 3.13066 -0.00379 -0.00132 -3.13964 3.13627 -0.00206 3.08621 -0.06243 -0.00202 3.13252 -3.08499 0.05337 0.00290 3.14125 3.13286 0.00634 -0.01147 -3.13800 -3.13414 0.00544 -0.00024 3.13934 3.13446 -0.00624 0.00000 -3.14070 0.00080 -3.13013 3.12688 -0.00405 -0.00004 3.14157 -3.13961 0.00199 0.00052 3.14146 3.14120 -0.00104 0.00713 -3.13304 3.13802 -0.00214 -0.00573 3.13445 3.13859 -0.00442 0.00055 -3.14104 -3.14106 0.00054 -0.00079 3.14079 3.14146 -0.00014 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 2.71534 2.59979 2.74839 2.56784 2.63874 2.61005 2.50326 2.54199 2.87863 2.86975 2.05784 2.06333 2.06276 2.06600 2.06711 2.06403 2.64149 2.64118 2.62819 2.04674 2.63392 2.04368 2.62730 2.62529 2.65391 2.04786 2.04829 2.63524 2.63970 2.61314 2.04572 2.63811 2.04231 2.62949 2.04855 2.64626 2.04847 2.61782 2.05224 2.04638 2.63342 2.05017 2.64102 2.04968 2.04847 2.11031 2.10879 2.07949 2.05353 1.89392 1.87126 1.89889 1.95086 1.90883 1.93858 1.95098 1.95148 1.83781 1.93026 1.90178 1.88763 1.92427 1.93537 1.92025 1.89567 1.89184 1.89555 2.01864 2.17160 2.09194 2.09979 2.07490 2.10845 2.08893 2.11585 2.07840 2.08185 2.09337 2.10673 2.10421 2.02156 2.15742 2.08506 2.10938 2.08872 2.09392 2.10218 2.08708 2.15449 2.02306 2.10561 2.05733 2.08880 2.13695 2.07970 2.09897 2.10451 2.08588 2.07934 2.11797 2.08356 2.09634 2.10323 2.15704 2.02014 2.10601 2.05741 2.12123 2.10455 2.10915 2.07783 2.09620 2.10406 2.08257 2.09655 2.08197 2.10119 2.10002 1.52581 -0.64902 -2.69487 -2.63790 0.55237 1.77854 -2.39479 -0.29682 0.14178 -3.00247 1.72842 -1.46610 -0.05069 3.09828 -3.13141 0.01305 -0.00419 3.13478 -1.14027 1.04634 3.11900 3.08297 -1.01360 1.05906 0.92882 3.11543 -1.09510 -3.12754 -1.02741 1.06995 -1.05410 1.04603 -3.13980 1.08314 -3.09991 -1.00256 -3.09334 0.05857 0.00196 -3.12931 3.08992 -0.04758 -0.00108 -3.13858 -0.00041 -3.13486 3.13066 -0.00379 -0.00132 -3.13965 3.13627 -0.00206 3.08623 -0.06242 -0.00202 3.13252 -3.08501 0.05335 0.00289 3.14125 3.13286 0.00634 -0.01147 -3.13800 -3.13412 0.00547 -0.00024 3.13935 3.13444 -0.00627 0.00000 -3.14070 0.00080 -3.13013 3.12688 -0.00405 -0.00004 3.14157 -3.13962 0.00199 0.00052 3.14146 3.14121 -0.00104 0.00713 -3.13303 3.13802 -0.00214 -0.00574 3.13444 3.13860 -0.00441 0.00055 -3.14104 -3.14106 0.00054 -0.00079 3.14079 3.14146 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000673 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.728675e-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 1.4369 1.3758 1.4544 1.3588 1.3964 1.3812 1.3247 1.3452 1.5233 1.5186 1.089 1.0919 1.0916 1.0933 1.0939 1.0922 1.3978 1.3977 1.3908 1.0831 1.3938 1.0815 1.3903 1.3892 1.4044 1.0837 1.0839 1.3945 1.3969 1.3828 1.0825 1.396 1.0807 1.3915 1.084 1.4003 1.084 1.3853 1.086 1.0829 1.3935 1.0849 1.3976 1.0846 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 120.9112 120.8248 119.1465 117.6587 108.5128 107.216 108.7987 111.7764 109.3676 111.0724 111.7823 111.8117 105.2989 110.5961 108.9641 108.153 110.2527 110.8884 110.0222 108.6136 108.3945 108.607 115.6594 124.4233 119.8591 120.3087 118.8831 120.8055 119.6872 121.2288 119.0835 119.2814 119.9414 120.7067 120.5623 115.8266 123.611 119.4653 120.8589 119.6745 119.9727 120.446 119.5811 123.4432 115.9127 120.6427 117.8766 119.6796 122.4379 119.1582 120.2622 120.5795 119.5118 119.1376 121.3506 119.3793 120.1116 120.5062 123.589 115.7455 120.6653 117.8807 121.5376 120.5816 120.8451 119.0513 120.1035 120.554 119.3222 120.1237 119.2881 120.3894 120.3225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.4223 -37.1863 -154.4048 -151.1414 31.6477 101.9072 -137.2066 -17.0014 8.1233 -172.0286 99.0235 -84.0097 -2.8939 177.5277 -179.4164 0.7477 -0.2403 179.6102 -65.3342 59.9491 178.7042 176.6393 -58.0773 60.6777 53.2153 178.4986 -62.7463 -179.196 -58.867 61.3025 -60.3969 59.932 -179.8984 62.0579 -177.6131 -57.4436 -177.2348 3.3563 0.1126 -179.2963 177.0386 -2.7268 -0.0625 -179.8279 -0.0238 -179.6148 179.3736 -0.2174 -0.0755 -179.8884 179.6949 -0.1179 176.8271 -3.577 -0.1159 179.48 -176.7568 3.0576 0.166 179.9805 179.4997 0.3631 -0.6573 -179.7939 -179.5731 0.3118 -0.0139 179.871 179.5913 -0.3578 0.0002 -179.9489 0.046 -179.3435 179.1572 -0.2323 -0.0021 179.9988 -179.8867 0.1142 0.0297 179.9924 179.9776 -0.0598 0.4084 -179.5098 179.7954 -0.1228 -0.3285 179.5905 179.8281 -0.253 0.0314 -179.9681 -179.9695 0.031 -0.0453 179.9542 179.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475088512 PCM SMD-Coulomb. 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4.961835 7.459736 4.892256 5.663827 9.034817 4.295916 0.000000 6.087249 5.166936 6.109484 3.376197 6.065291 6.755006 7.231292 5.607956 4.799709 6.302554 5.579453 3.808612 4.785071 6.286176 5.865618 3.394822 5.029357 6.867954 2.172552 2.148985 1.082899 5.384441 7.121767 6.457671 5.684706 7.310377 7.568103 8.016163 7.744717 7.041359 4.559480 7.108064 4.535287 7.076860 4.319830 4.431016 7.634211 2.517060 2.490120 0.000000 7.587543 6.192561 4.581193 6.337170 7.603328 7.965277 8.441434 6.493822 6.218149 6.033114 4.876293 5.500571 5.431277 5.212813 3.385896 4.118352 2.144018 3.871571 3.719210 6.062839 4.895739 1.084901 3.395057 2.153040 7.983464 7.795670 9.051631 9.484677 8.269384 8.422597 6.879217 6.569557 5.556256 5.179286 3.695186 2.472723 4.955407 2.786867 7.005286 5.104504 0.000000 9.768822 9.463569 4.496394 9.538828 10.677409 10.506010 11.720866 8.415047 7.881753 7.777278 5.749967 8.853077 6.577913 6.446537 3.389274 7.682115 3.877704 2.142624 7.244403 9.175455 8.081235 3.394308 1.084642 2.156655 11.086395 10.219121 11.514735 12.652258 11.469178 11.981437 8.630287 8.431612 6.371137 6.130187 7.332051 4.958435 2.486718 6.452582 9.940709 8.050921 4.296166 0.000000 9.571751 8.545788 5.252924 8.635831 9.916144 10.090766 10.801530 8.333964 7.914728 7.750137 6.108544 7.868876 6.826291 6.629297 3.874050 6.523822 3.408186 3.404112 6.012557 8.240580 7.006245 2.155321 2.158233 1.084006 10.312890 9.844051 11.166171 11.825808 10.563986 10.853554 8.613279 8.322855 6.735361 6.382110 6.105873 4.301958 4.310117 5.036409 9.088645 6.981156 2.486070 2.489192 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:2.7992,-1.6918,.7352;2.6948,.5443,-1.1296;-2.7457,-1.6974,.6313;2.5554,1.675,.9036;3.9394,-.0984,-.7381;3.6492,-1.5586,-.4157;4.9029,.0405,-1.9037;1.4295,-1.6697,.6086;.727,-1.186,1.716;.7314,-2.1421,-.5063;-1.3505,-1.6482,.6025;2.0183,1.3396,-.2599;-.6637,-1.1748,1.7148;-.6624,-2.1285,-.5046;-3.4671,-.6856,.0284;.7482,1.7655,-.6814;-2.8774,.4292,-.5668;-4.8563,-.8296,.0506;.018,2.5683,.1757;1.8296,2.4549,1.7248;.5633,2.9239,1.4155;-3.6937,1.404,-1.1432;-5.6563,.1509,-.528;-5.0811,1.2739,-1.1291;4.3261,.3977,.1508;3.2349,-2.0694,-1.2873;4.5828,-2.0541,-.1432;5.8555,-.4409,-1.6667;4.4928,-.4223,-2.806;5.092,1.0965,-2.1088;1.284,-.8131,2.5667;1.2523,-2.5237,-1.3737;-1.2172,-.7961,2.566;-1.2162,-2.4936,-1.3619;.3695,1.4498,-1.6452;-1.802,.5354,-.5786;-5.2887,-1.7055,.5205;-.971,2.909,-.1086;2.2968,2.7054,2.6726;.0191,3.5443,2.1167;-3.2332,2.2706,-1.6058;-6.7347,.0359,-.5092;-5.7079,2.0351,-1.5793; 0.4366523 0.1555224 0.1358383 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. 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= 1.02D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.46D-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 4.37974710e-01 4.83017730e-01 -9.72044649e-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 0.008593804 0.002257287 -0.008149976 -0.001227749 0.002223477 0.012250863 -0.006025978 0.008352396 -0.007464058 0.010871358 0.003736816 -0.003365766 0.010410375 0.002784287 -0.001140657 0.006845690 0.002358355 0.007821514 0.003345038 -0.000786562 0.002771461 -0.009387786 -0.000416994 -0.000216918 0.002051470 -0.000324512 -0.004755486 0.001748273 0.002087576 0.005077041 0.008782496 -0.001349372 0.000019760 -0.007897749 -0.004476875 -0.000608017 -0.001419860 -0.000187609 -0.004540998 -0.001872111 0.001742644 0.004442679 -0.004601071 -0.003464986 0.004406570 -0.002862637 -0.000454722 0.003967043 0.005763873 -0.003282348 -0.000545022 -0.002817893 0.003780998 -0.001668593 -0.004795368 -0.002044846 0.001429313 -0.000557548 -0.003543440 -0.008582262 -0.002802033 -0.002122596 -0.002745724 0.001665638 -0.004167212 0.001673761 -0.004835682 0.001582254 0.000729763 -0.003163287 -0.003188636 0.002735949 -0.002305342 0.000073994 -0.000013268 -0.001388456 -0.000844424 -0.000506605 0.000378085 0.000130660 -0.001123196 0.001703806 0.001258111 -0.000599541 -0.002039753 0.000599122 0.000839866 -0.000894010 -0.001761745 -0.000454710 0.001459475 -0.000280789 0.000444364 0.001134411 -0.000421936 -0.000265285 -0.001594401 -0.000213619 0.000128022 -0.001535640 -0.000392586 -0.000260350 0.000883786 0.001000465 0.000548355 0.000248674 0.001631603 -0.000603363 0.001119302 0.000923626 -0.000761859 -0.001135878 -0.000247877 0.000083548 0.000741300 -0.000087820 -0.001424265 -0.000674213 -0.000646836 -0.001095405 0.000498791 -0.001370814 0.000493839 -0.001464255 0.000422122 0.000247875 -0.000946945 -0.000866638 0.000779739 0.012250863 0.003554000 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1054.31592494671 -1054.31592625420 -0.000001307494 -1054.31592625701 -0.000000002811 -1054.31592626712 -0.000000010109 -1054.31592626757 -0.000000000451 -1054.31592626761 -0.000000000035 -1054.31592626770 -0.000000000089 -1054.31592626769 0.000000000001 -1054.31592627 8 1.049833015384e+03 -6.493460422882e+03 2.370929355687e+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) PT242590.900S Tue Oct 8 05:29:46 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 -0.090736 0.026984 -0.018724 -0.041888 0.065781 -0.207559 -0.559184 0.162671 -0.365513 0.229872 -0.438754 -0.428705 -0.212129 -0.125663 -0.892113 0.233840 1.257363 -0.729902 -0.118251 -0.183030 -0.303486 0.022917 -0.235764 -0.240758 0.209645 0.179659 0.186523 0.167617 0.163665 0.165099 0.157878 0.159154 0.158796 0.165021 0.163806 0.187285 0.157163 0.180742 0.157320 0.157709 0.161140 0.160096 0.154414 -0.00000 -19.16520 -19.15729 -19.15300 -14.31229 -10.26926 -10.24143 -10.23805 -10.23121 -10.22950 -10.22436 -10.21000 -10.19082 -10.18097 -10.17983 -10.17908 -10.17881 -10.17857 -10.17834 -10.17543 -10.17439 -10.17407 -10.17399 -10.17071 -10.16131 -1.08141 -1.08107 -1.06097 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2.82515 2.83021 2.83301 2.83580 2.84887 2.86454 2.87320 2.87764 2.87849 2.88848 2.89618 2.90973 2.91555 2.92299 2.93206 2.94280 2.95591 2.95936 2.96611 2.97448 2.99191 2.99940 3.01554 3.03306 3.05385 3.06565 3.07722 3.09263 3.11111 3.12973 3.13349 3.15392 3.16101 3.17373 3.18457 3.19595 3.20554 3.23867 3.25110 3.27206 3.31176 3.33119 3.34511 3.36736 3.38512 3.40390 3.41655 3.42906 3.45374 3.46163 3.51058 3.52495 3.53626 3.54055 3.55575 3.62050 3.63006 3.64123 3.66760 3.70065 3.73718 3.75966 3.80884 3.82499 3.86112 3.90239 3.98469 3.99802 4.00357 4.00847 4.03478 4.03824 4.07495 4.09506 4.13070 4.15225 4.16205 4.17704 4.17847 4.19024 4.22564 4.23857 4.26183 4.32514 4.44754 4.53824 4.84993 4.85280 5.14850 5.15510 5.18059 5.22188 5.39885 5.42484 5.45415 5.78725 5.85233 5.90565 23.62865 23.64126 23.71884 23.83930 23.88378 23.92328 23.93998 23.96182 23.97290 23.97661 23.98569 24.00357 24.06133 24.07532 24.09622 24.10085 24.10811 24.16118 24.19503 24.19763 35.69053 49.95466 49.98569 50.00025 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 -0.100757 0.008401 -0.043949 -0.033630 0.098829 -0.230288 -0.566101 0.102078 -0.474557 0.251139 -0.306903 -0.402887 -0.069277 -0.185060 -0.895953 0.191859 1.231052 -0.572011 -0.053819 -0.167778 -0.368430 -0.129588 -0.246948 -0.269374 0.213199 0.182417 0.188230 0.168584 0.165387 0.166543 0.162760 0.161684 0.162833 0.167151 0.164085 0.190728 0.157755 0.180338 0.160469 0.160096 0.163784 0.161882 0.156022 -0.00000 4.94826083e-01 5.80179688e-01 -8.22480295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2577 1.4747 -2.0905 2.8508 -127.2531 -139.6177 -136.7835 -11.0457 -4.7581 7.7311 7.2984 -5.0663 -2.2321 -11.0457 -4.7581 7.7311 45.8455 13.8849 18.4100 1.6769 -19.4758 -40.2903 19.0457 8.8351 -13.8821 23.3392 -6975.0643 -2378.0168 -1075.0706 -133.6650 -98.8955 -69.9430 70.8895 -26.6422 43.0197 -1686.0557 -1552.2869 -529.5066 -25.5334 7.5925 -4.6153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1054.3159263 4.295E-9 2.619E-6 6.3098323,-5.4226807,-0.8871515,7.4522687,4.3410989,5.176926 C01 [X(C20H19N1O3)] 0.474827 -0.6679703 0.7656959 -0.000004211 0.000002093 -0.000000849 0.000002271 0.000001855 0.000000451 -0.000009477 -0.000003544 0.000001899 0.000001823 0.000002829 -0.000000942 -0.000000064 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-0.000001565 0.000001407 -0.000001002 -0.000001867 -0.000001701 0.000000407 -0.000002175 -0.000000698 -0.000000471 0.000002261 0.000000816 0.000000175 0.000000243 -0.000001527 0.000001611 -0.000001583 -0.000004082 0.000002349 0.000002314 -0.000001352 0.000001201 0.000000487 0.000001267 -0.000000619 0.000001444 -0.000000782 0.000000756 0.000002852 -0.000002472 0.000002229 0.000000015 -0.000005802 0.000003902 0.000001918 -0.000004401 0.000003436 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:2.8887,1.6123,-.6007;2.6946,-.7589,1.081;-2.6475,1.8801,-.41;2.4753,-1.7141,-1.0336;3.965,-.1483,.7227;3.7443,1.3456,.5225;4.934,-.4274,1.8583;1.5211,1.6469,-.4548;.7825,1.2888,-1.5862;.8605,2.0616,.7049;-1.2562,1.7607,-.4071;1.9692,-1.4476,.1613;-.6069,1.3454,-1.5642;-.5321,2.1161,.724;-3.4113,.8594,.1213;.6844,-1.8436,.5672;-2.8711,-.3271,.6164;-4.7918,1.0723,.1325;-.0949,-2.5382,-.3397;1.7019,-2.389,-1.9029;.4175,-2.8191,-1.6123;-3.7283,-1.3042,1.1258;-5.633,.0886,.6434;-5.1075,-1.1058,1.1438;4.3161,-.5895,-.2089;3.3662,1.8041,1.4384;4.6983,1.8152,.2758;5.9065,.0244,1.6456;4.558,-.0193,2.801;5.0725,-1.5045,1.9754;1.3102,.9588,-2.4726;1.4099,2.3462,1.5919;-1.1886,1.0639,-2.4342;-1.057,2.4376,1.6162;.3332,-1.5884,1.5589;-1.8023,-.4863,.6028;-5.1855,2.0033,-.2592;-1.0963,-2.8521,-.0681;2.1449,-2.5849,-2.8749;-.1652,-3.3536,-2.3522;-3.3062,-2.2266,1.5105;-6.7044,.2572,.6507;-5.7662,-1.8693,1.5416; Gaussian 16 GINC-HAMILTON28 APULGAR Optimization CONF12 octanol 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:2.8887,1.6123,-.6007;2.6946,-.7589,1.081;-2.6475,1.8801,-.41;2.4753,-1.7141,-1.0336;3.965,-.1483,.7227;3.7443,1.3456,.5225;4.934,-.4274,1.8583;1.5211,1.6469,-.4548;.7825,1.2888,-1.5862;.8605,2.0616,.7049;-1.2562,1.7607,-.4071;1.9692,-1.4476,.1613;-.6069,1.3454,-1.5642;-.5321,2.1161,.724;-3.4113,.8594,.1213;.6844,-1.8436,.5672;-2.8711,-.3271,.6164;-4.7918,1.0723,.1325;-.0949,-2.5382,-.3397;1.7019,-2.389,-1.9029;.4175,-2.8191,-1.6123;-3.7283,-1.3042,1.1258;-5.633,.0886,.6434;-5.1075,-1.1058,1.1438;4.3161,-.5895,-.2089;3.3662,1.8041,1.4384;4.6983,1.8152,.2758;5.9065,.0244,1.6456;4.558,-.0193,2.801;5.0725,-1.5045,1.9754;1.3102,.9588,-2.4726;1.4099,2.3462,1.5919;-1.1886,1.0639,-2.4342;-1.057,2.4376,1.6162;.3332,-1.5884,1.5589;-1.8023,-.4863,.6028;-5.1855,2.0033,-.2592;-1.0963,-2.8521,-.0681;2.1449,-2.5849,-2.8749;-.1652,-3.3536,-2.3522;-3.3062,-2.2266,1.5105;-6.7044,.2572,.6507;-5.7662,-1.8693,1.5416; Optimization CONF12 octanol 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 1.4369 1.3758 1.4544 1.3588 1.3964 1.3812 1.3247 1.3452 1.5233 1.5186 1.089 1.0919 1.0916 1.0933 1.0939 1.0922 1.3978 1.3977 1.3908 1.0831 1.3938 1.0815 1.3903 1.3892 1.4044 1.0837 1.0839 1.3945 1.3969 1.3828 1.0825 1.396 1.0807 1.3915 1.084 1.4003 1.084 1.3853 1.086 1.0829 1.3935 1.0849 1.3976 1.0846 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 120.9112 120.8248 119.1465 117.6587 108.5128 107.216 108.7987 111.7764 109.3676 111.0724 111.7823 111.8117 105.2989 110.5961 108.9641 108.153 110.2527 110.8884 110.0222 108.6136 108.3945 108.607 115.6594 124.4233 119.8591 120.3087 118.8831 120.8055 119.6872 121.2288 119.0835 119.2814 119.9414 120.7067 120.5623 115.8266 123.611 119.4653 120.8589 119.6745 119.9727 120.446 119.5811 123.4432 115.9127 120.6427 117.8766 119.6796 122.4379 119.1582 120.2622 120.5795 119.5118 119.1376 121.3506 119.3793 120.1116 120.5062 123.589 115.7455 120.6653 117.8807 121.5376 120.5816 120.8451 119.0513 120.1035 120.554 119.3222 120.1237 119.2881 120.3894 120.3225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 87.4223 -37.1863 -154.4048 -151.1414 31.6477 101.9072 -137.2066 -17.0014 8.1233 -172.0286 99.0235 -84.0097 -2.8939 177.5277 -179.4164 0.7477 -0.2403 179.6102 -65.3342 59.9491 178.7042 176.6393 -58.0773 60.6777 53.2153 178.4986 -62.7463 -179.196 -58.867 61.3025 -60.3969 59.932 -179.8984 62.0579 -177.6131 -57.4436 -177.2348 3.3563 0.1126 -179.2963 177.0386 -2.7268 -0.0625 -179.8279 -0.0238 -179.6148 179.3736 -0.2174 -0.0755 -179.8884 179.6949 -0.1179 176.8271 -3.577 -0.1159 179.48 -176.7568 3.0576 0.166 179.9805 179.4997 0.3631 -0.6573 -179.7939 -179.5731 0.3118 -0.0139 179.871 179.5913 -0.3578 0.0002 -179.9489 0.046 -179.3435 179.1572 -0.2323 -0.0021 179.9988 -179.8867 0.1142 0.0297 179.9924 179.9776 -0.0598 0.4084 -179.5098 179.7954 -0.1228 -0.3285 179.5905 179.8281 -0.253 0.0314 -179.9681 -179.9695 0.031 -0.0453 179.9542 179.9923 -0.0081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00086 0.00256 0.00443 0.00599 0.01054 0.01276 0.01494 0.01618 0.01676 0.01721 0.01742 0.01771 0.01801 0.01855 0.02070 0.02136 0.02171 0.02217 0.02279 0.02408 0.02506 0.02519 0.02594 0.02720 0.02845 0.02854 0.02926 0.03027 0.03071 0.03152 0.03653 0.03786 0.04244 0.04392 0.04458 0.04669 0.05201 0.06263 0.06680 0.07979 0.10054 0.10489 0.10624 0.10664 0.11014 0.11123 0.11180 0.11309 0.11452 0.11958 0.12093 0.12141 0.12347 0.12394 0.13013 0.13041 0.14464 0.14898 0.17141 0.17384 0.17991 0.18240 0.18834 0.18977 0.19250 0.19324 0.19390 0.19709 0.20577 0.21176 0.21395 0.22005 0.22884 0.25894 0.26165 0.26760 0.27506 0.29022 0.30054 0.31403 0.31656 0.32055 0.33181 0.33338 0.33572 0.33681 0.34277 0.34577 0.34779 0.35004 0.35152 0.35362 0.35566 0.35685 0.35737 0.35765 0.35869 0.35957 0.36015 0.36085 0.36188 0.36272 0.36796 0.38712 0.40015 0.40445 0.40849 0.42430 0.43090 0.45389 0.46226 0.46403 0.46674 0.47032 0.47305 0.48318 0.50705 0.51196 0.51973 0.54047 0.57554 0.69290 Angle between quadratic step and forces= 76.92 degrees. 1 2 0.00016198 0.00000001 0.00000000 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 2.71534 2.59980 2.74840 2.56784 2.63873 2.61005 2.50326 2.54199 2.87863 2.86975 2.05784 2.06333 2.06276 2.06600 2.06711 2.06403 2.64149 2.64118 2.62819 2.04674 2.63393 2.04368 2.62731 2.62529 2.65391 2.04786 2.04829 2.63524 2.63969 2.61314 2.04572 2.63811 2.04231 2.62949 2.04855 2.64626 2.04847 2.61782 2.05224 2.04638 2.63342 2.05017 2.64101 2.04968 2.04847 2.11030 2.10879 2.07950 2.05353 1.89390 1.87127 1.89890 1.95087 1.90883 1.93858 1.95097 1.95148 1.83781 1.93027 1.90178 1.88763 1.92427 1.93537 1.92025 1.89567 1.89184 1.89555 2.01864 2.17160 2.09194 2.09978 2.07490 2.10845 2.08894 2.11584 2.07840 2.08185 2.09337 2.10673 2.10421 2.02155 2.15742 2.08506 2.10939 2.08871 2.09392 2.10218 2.08708 2.15449 2.02306 2.10561 2.05733 2.08880 2.13694 2.07970 2.09897 2.10451 2.08587 2.07934 2.11797 2.08356 2.09634 2.10323 2.15704 2.02014 2.10601 2.05741 2.12123 2.10455 2.10915 2.07784 2.09620 2.10406 2.08257 2.09655 2.08197 2.10119 2.10002 1.52581 -0.64902 -2.69487 -2.63791 0.55236 1.77862 -2.39471 -0.29673 0.14178 -3.00247 1.72829 -1.46625 -0.05051 3.09844 -3.13141 0.01305 -0.00419 3.13479 -1.14030 1.04631 3.11898 3.08294 -1.01364 1.05903 0.92878 3.11539 -1.09513 -3.12756 -1.02742 1.06993 -1.05413 1.04601 -3.13982 1.08312 -3.09993 -1.00258 -3.09333 0.05858 0.00196 -3.12931 3.08991 -0.04759 -0.00109 -3.13859 -0.00042 -3.13487 3.13066 -0.00379 -0.00132 -3.13964 3.13627 -0.00206 3.08621 -0.06243 -0.00202 3.13252 -3.08499 0.05337 0.00290 3.14125 3.13286 0.00634 -0.01147 -3.13800 -3.13414 0.00544 -0.00024 3.13934 3.13446 -0.00624 0.00000 -3.14070 0.00080 -3.13013 3.12688 -0.00405 -0.00004 3.14157 -3.13961 0.00199 0.00052 3.14146 3.14120 -0.00104 0.00713 -3.13304 3.13802 -0.00214 -0.00573 3.13445 3.13859 -0.00442 0.00055 -3.14104 -3.14106 0.00054 -0.00079 3.14079 3.14146 -0.00014 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 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-0.00000 -0.00000 0.00008 0.00010 -0.00015 -0.00013 -0.00001 -0.00001 0.00000 -0.00000 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00005 0.00004 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00014 -0.00015 -0.00016 -0.00000 -0.00000 0.00008 0.00010 -0.00015 -0.00013 -0.00001 -0.00001 0.00000 -0.00000 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00005 0.00004 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 2.71534 2.59979 2.74840 2.56784 2.63875 2.61004 2.50326 2.54199 2.87863 2.86975 2.05784 2.06333 2.06276 2.06600 2.06711 2.06403 2.64149 2.64119 2.62819 2.04674 2.63392 2.04368 2.62730 2.62529 2.65390 2.04785 2.04829 2.63523 2.63970 2.61314 2.04572 2.63812 2.04231 2.62948 2.04855 2.64626 2.04847 2.61782 2.05224 2.04638 2.63342 2.05017 2.64102 2.04968 2.04847 2.11031 2.10878 2.07948 2.05353 1.89393 1.87126 1.89889 1.95086 1.90883 1.93858 1.95098 1.95148 1.83782 1.93026 1.90177 1.88763 1.92427 1.93537 1.92025 1.89567 1.89184 1.89555 2.01864 2.17160 2.09194 2.09979 2.07490 2.10845 2.08893 2.11585 2.07840 2.08185 2.09336 2.10674 2.10420 2.02156 2.15742 2.08506 2.10938 2.08872 2.09392 2.10219 2.08707 2.15450 2.02306 2.10561 2.05733 2.08880 2.13695 2.07971 2.09898 2.10450 2.08588 2.07933 2.11797 2.08356 2.09634 2.10323 2.15704 2.02014 2.10601 2.05741 2.12123 2.10454 2.10915 2.07783 2.09621 2.10406 2.08257 2.09655 2.08197 2.10120 2.10002 1.52584 -0.64899 -2.69484 -2.63793 0.55234 1.77847 -2.39485 -0.29689 0.14178 -3.00247 1.72836 -1.46615 -0.05066 3.09831 -3.13142 0.01304 -0.00419 3.13479 -1.14024 1.04637 3.11903 3.08300 -1.01358 1.05908 0.92884 3.11546 -1.09507 -3.12751 -1.02738 1.06998 -1.05407 1.04607 -3.13976 1.08317 -3.09988 -1.00252 -3.09334 0.05858 0.00196 -3.12931 3.08991 -0.04759 -0.00109 -3.13859 -0.00041 -3.13486 3.13065 -0.00379 -0.00131 -3.13965 3.13627 -0.00206 3.08624 -0.06242 -0.00202 3.13251 -3.08502 0.05334 0.00289 3.14125 3.13287 0.00634 -0.01146 -3.13799 -3.13412 0.00547 -0.00024 3.13935 3.13443 -0.00627 -0.00000 -3.14071 0.00080 -3.13014 3.12688 -0.00406 -0.00004 3.14157 -3.13962 0.00199 0.00052 3.14146 3.14121 -0.00105 0.00713 -3.13303 3.13803 -0.00214 -0.00573 3.13445 3.13860 -0.00441 0.00054 -3.14104 -3.14106 0.00054 -0.00079 3.14079 3.14147 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000621 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.996285e-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 1.4369 1.3758 1.4544 1.3588 1.3964 1.3812 1.3247 1.3452 1.5233 1.5186 1.089 1.0919 1.0916 1.0933 1.0939 1.0922 1.3978 1.3977 1.3908 1.0831 1.3938 1.0815 1.3903 1.3892 1.4044 1.0837 1.0839 1.3945 1.3969 1.3828 1.0825 1.396 1.0807 1.3915 1.084 1.4003 1.084 1.3853 1.086 1.0829 1.3935 1.0849 1.3976 1.0846 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 120.9112 120.8248 119.1465 117.6587 108.5128 107.216 108.7987 111.7764 109.3676 111.0724 111.7823 111.8117 105.2989 110.5961 108.9641 108.153 110.2527 110.8884 110.0222 108.6136 108.3945 108.607 115.6594 124.4233 119.8591 120.3087 118.8831 120.8055 119.6872 121.2288 119.0835 119.2814 119.9414 120.7067 120.5623 115.8266 123.611 119.4653 120.8589 119.6745 119.9727 120.446 119.5811 123.4432 115.9127 120.6427 117.8766 119.6796 122.4379 119.1582 120.2622 120.5795 119.5118 119.1376 121.3506 119.3793 120.1116 120.5062 123.589 115.7455 120.6653 117.8807 121.5376 120.5816 120.8451 119.0513 120.1035 120.554 119.3222 120.1237 119.2881 120.3894 120.3225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.4223 -37.1863 -154.4048 -151.1414 31.6477 101.9072 -137.2066 -17.0014 8.1233 -172.0286 99.0235 -84.0097 -2.8939 177.5277 -179.4164 0.7477 -0.2403 179.6102 -65.3342 59.9491 178.7042 176.6393 -58.0773 60.6777 53.2153 178.4986 -62.7463 -179.196 -58.867 61.3025 -60.3969 59.932 -179.8984 62.0579 -177.6131 -57.4436 -177.2348 3.3563 0.1126 -179.2963 177.0386 -2.7268 -0.0625 -179.8279 -0.0238 -179.6148 179.3736 -0.2174 -0.0755 -179.8884 179.6949 -0.1179 176.8271 -3.577 -0.1159 179.48 -176.7568 3.0576 0.166 179.9805 179.4997 0.3631 -0.6573 -179.7939 -179.5731 0.3118 -0.0139 179.871 179.5913 -0.3578 0.0002 -179.9489 0.046 -179.3435 179.1572 -0.2323 -0.0021 179.9988 -179.8867 0.1142 0.0297 179.9924 179.9776 -0.0598 0.4084 -179.5098 179.7954 -0.1228 -0.3285 179.5905 179.8281 -0.253 0.0314 -179.9681 -179.9695 0.031 -0.0453 179.9542 179.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2018.4297841870 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 -0.0473538747 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.913469 0.000000 5.545906 6.142056 0.000000 3.379834 2.330602 6.288814 0.000000 2.451448 1.454390 7.008749 2.784899 0.000000 1.436898 2.417147 6.481484 3.659678 1.523303 0.000000 3.793395 2.393495 8.243018 4.007916 1.518605 2.518533 0.000000 1.375753 3.086058 4.175348 3.541422 3.253017 2.447119 4.615255 0.000000 2.347771 3.868241 3.673944 3.491171 4.186296 3.636221 5.660785 1.397817 0.000000 2.453584 3.385337 3.685316 4.459304 3.810794 2.976961 4.911048 1.397651 2.419226 0.000000 4.152085 4.916473 1.396357 5.137174 5.672945 5.103086 6.945347 2.780090 2.401980 2.409867 0.000000 3.284708 1.358841 5.719541 1.324666 2.446846 3.329190 3.565207 3.186928 3.456875 3.720099 4.584694 0.000000 3.635811 4.724944 2.404543 4.375140 5.325792 4.825708 6.749630 2.418743 1.390777 2.795556 1.390312 4.173049 0.000000 3.702800 4.336491 2.411690 5.177269 5.035109 4.349965 6.134681 2.413661 2.783888 1.393813 1.389244 4.390165 2.415691 0.000000 6.385808 6.389217 1.381181 6.527521 7.469135 7.183323 8.620701 5.028060 4.548471 4.475946 2.395021 5.854360 3.307850 3.198804 0.000000 4.262224 2.341255 5.091384 2.405541 3.696091 4.419954 4.661686 3.732121 3.802543 3.911578 4.207899 1.404386 4.047259 4.145381 4.927466 0.000000 6.198261 5.601768 2.444436 5.764554 6.839360 6.824273 7.903923 4.933203 4.562022 4.431553 2.830989 4.989112 3.560735 3.384087 1.394508 3.865744 0.000000 7.734310 7.765272 2.354809 7.869836 8.861206 8.549381 9.990902 6.366206 5.837315 5.766689 3.642192 7.215387 4.524013 4.425416 1.396864 6.219365 2.425189 0.000000 5.118263 3.600726 5.103133 2.786797 4.829417 5.528669 5.880096 4.487764 4.119445 4.812662 4.453523 2.387576 4.104131 4.794319 4.770225 1.382815 3.675682 5.943080 0.000000 4.372072 3.542084 6.274597 1.345161 4.127562 4.899104 5.332999 4.291659 3.804187 5.226504 5.311103 2.284407 4.403508 5.673431 6.387053 2.726624 5.613439 7.634903 2.386270 0.000000 5.173728 4.084492 5.737737 2.406309 5.017011 5.741874 6.177639 4.743720 4.124162 5.420916 5.022770 2.726536 4.288878 5.542238 5.585382 2.402726 4.689561 6.732335 1.400340 1.385292 0.000000 7.434458 6.446131 3.696844 6.581393 7.790109 7.951383 8.737248 6.226067 5.867388 5.706329 4.225465 5.780282 4.898902 4.698456 2.406360 4.480453 1.396027 2.786695 4.107553 6.311609 5.194170 0.000000 8.745762 8.382030 3.637624 8.473816 9.601283 9.461910 10.649060 7.403767 6.897122 6.786845 4.801606 7.770784 5.631517 5.489618 2.408805 6.606700 2.793083 1.391466 6.207844 8.149988 7.081744 2.408459 0.000000 8.623835 7.810059 4.169126 7.912609 9.132649 9.205941 10.089675 7.353361 6.919513 6.770632 5.045242 7.152722 5.796264 5.611678 2.790045 5.867092 2.426065 2.422087 5.420247 7.569466 6.407585 1.393548 1.397565 0.000000 2.653130 2.078898 7.391269 2.309434 1.088964 2.146280 2.163602 3.588053 4.232210 4.450261 6.050933 2.526184 5.460511 5.629969 7.869048 3.919790 7.239256 9.264608 4.824039 3.597530 4.705284 8.185632 10.008547 9.534209 0.000000 2.103027 2.673567 6.291771 4.391161 2.163981 1.091867 2.759318 2.648282 4.011184 2.623532 4.977395 3.762539 5.001199 3.975514 6.968642 4.610542 6.642464 8.294219 5.830641 5.613998 6.275000 7.751827 9.195658 8.964248 3.057060 0.000000 2.020864 3.359934 7.377958 4.371737 2.143060 1.091567 2.754828 3.264405 4.367769 3.869569 5.993767 4.255261 5.634851 5.258203 8.167197 5.439058 7.874119 9.520207 6.504247 5.603628 6.585321 9.025521 10.480988 10.268347 2.482674 1.768148 0.000000 4.083411 3.353936 8.991069 4.687632 2.156585 2.771634 1.093280 5.125993 6.188603 5.522431 7.650675 4.457918 7.380564 6.832332 9.478538 5.650064 8.844788 10.855500 6.820933 6.007986 6.987757 9.739849 11.583118 11.083221 2.519023 3.108604 2.557941 0.000000 4.125486 2.641518 8.113959 4.681192 2.165014 2.777821 1.093870 4.753828 5.934039 4.732328 6.874948 3.963604 6.898793 5.897727 8.453547 4.829338 7.749792 9.784232 6.152851 5.991617 6.667768 8.550985 10.417429 9.866529 3.072922 2.569369 3.124340 1.776301 0.000000 4.595601 2.647717 8.760334 3.980407 2.152893 3.463791 1.092237 5.333823 6.236342 5.663217 7.509364 3.595172 7.273700 6.788738 9.000061 4.621015 8.144633 10.360568 5.755886 5.213954 6.022380 8.843978 10.905052 10.221715 2.486059 3.761200 3.748198 1.772533 1.775379 0.000000 2.534351 4.182748 4.557027 3.251587 4.299321 3.878804 5.814627 2.142320 1.083089 3.393412 3.390599 3.628048 2.156434 3.866817 5.388116 4.181682 5.355342 6.635872 4.330497 3.418479 3.976161 6.592178 7.659966 7.650411 4.069077 4.498676 4.445911 6.241709 6.270212 6.325187 0.000000 2.744546 3.399003 4.548296 4.951143 3.675140 2.755736 4.492521 2.165712 3.407645 1.081467 3.383325 4.092989 3.876865 2.139555 5.255236 4.373898 5.140607 6.497237 5.463767 5.892455 6.158869 6.320115 7.456463 7.388764 4.506360 2.035775 3.581520 5.060914 4.119209 5.328177 4.295924 0.000000 4.504065 5.545971 2.625214 4.806513 6.164012 5.757974 7.624581 3.405902 2.157484 3.879144 2.144559 4.797417 1.083679 3.392953 3.393093 4.579311 3.751238 4.423949 4.307924 4.534242 4.281642 4.973071 5.493194 5.733018 6.163379 6.024182 6.524050 8.250161 7.848737 8.077260 2.501303 4.960373 0.000000 4.600474 4.957716 2.635477 6.060932 5.718958 5.043945 6.645210 3.400188 3.867722 2.156074 2.142792 5.135144 3.392710 1.083907 3.204386 4.739385 3.454620 4.244288 5.432302 6.579660 6.342720 4.623554 5.234831 5.402322 6.431585 4.471886 5.942022 7.369884 6.242476 7.296602 4.950690 2.468764 4.278991 0.000000 4.630260 2.548112 4.979092 3.365317 3.995470 4.617169 4.754455 3.991736 4.286317 3.785469 4.196189 2.156333 4.386902 3.894816 4.698900 1.082546 3.570282 5.948084 2.165636 3.807716 3.402676 4.094344 6.264638 5.477787 4.470680 4.552260 5.682018 5.802678 4.674823 4.758363 4.867937 4.079444 5.029438 4.259680 0.000000 5.278042 4.530432 2.709214 4.741584 5.778461 5.841787 6.852475 4.088306 3.824152 3.686753 2.523299 3.917000 3.078931 2.898358 2.152136 2.833216 1.080742 3.404086 2.830891 4.709371 3.908463 2.156848 3.873821 3.406022 6.172875 5.714645 6.903691 7.795747 6.745580 7.084036 4.608103 4.395384 3.464532 3.182990 2.586303 0.000000 8.090852 8.457044 2.545487 8.550189 9.451230 8.988017 10.620501 6.718929 6.155369 6.122622 3.939527 7.954536 4.806144 4.757417 2.144995 7.066627 3.399073 1.084047 6.822477 8.332457 7.515299 3.870585 2.163541 3.411891 9.849155 8.720819 9.900012 11.427010 10.411087 11.069085 6.941511 6.858812 4.646319 4.555195 6.830931 4.288034 0.000000 6.007857 4.480201 4.991643 3.870785 5.792461 6.434275 6.778888 5.219322 4.793916 5.345105 4.627984 3.379627 4.482908 5.062481 4.378396 2.142727 3.161341 5.394281 1.084005 3.377966 2.162675 3.278522 5.453048 4.539634 5.867956 6.622925 7.448382 7.762081 6.944532 6.636700 5.108451 6.004873 4.576218 5.551490 2.507426 2.558427 6.350831 0.000000 4.831330 4.391495 6.998452 2.063480 4.710911 5.435874 5.902236 4.914662 4.303740 6.004518 6.044974 3.246924 4.973670 6.497551 7.191113 3.811954 6.515156 8.398677 3.383220 1.085996 2.152440 7.220804 8.945469 8.422308 3.975323 6.273730 5.983913 6.433757 6.679859 5.767483 3.662833 6.693858 4.961835 7.459736 4.892256 5.663827 9.034817 4.295916 0.000000 6.087249 5.166936 6.109484 3.376197 6.065291 6.755006 7.231292 5.607956 4.799709 6.302554 5.579453 3.808612 4.785071 6.286176 5.865618 3.394822 5.029357 6.867954 2.172552 2.148985 1.082899 5.384441 7.121767 6.457671 5.684706 7.310377 7.568103 8.016163 7.744717 7.041359 4.559480 7.108064 4.535287 7.076860 4.319830 4.431016 7.634211 2.517060 2.490120 0.000000 7.587543 6.192561 4.581193 6.337170 7.603328 7.965277 8.441434 6.493822 6.218149 6.033114 4.876293 5.500571 5.431277 5.212813 3.385896 4.118352 2.144018 3.871571 3.719210 6.062839 4.895739 1.084901 3.395057 2.153040 7.983464 7.795670 9.051631 9.484677 8.269384 8.422597 6.879217 6.569557 5.556256 5.179286 3.695186 2.472723 4.955407 2.786867 7.005286 5.104504 0.000000 9.768822 9.463569 4.496394 9.538828 10.677409 10.506010 11.720866 8.415047 7.881753 7.777278 5.749967 8.853077 6.577913 6.446537 3.389274 7.682115 3.877704 2.142624 7.244403 9.175455 8.081235 3.394308 1.084642 2.156655 11.086395 10.219121 11.514735 12.652258 11.469178 11.981437 8.630287 8.431612 6.371137 6.130187 7.332051 4.958435 2.486718 6.452582 9.940709 8.050921 4.296166 0.000000 9.571751 8.545788 5.252924 8.635831 9.916144 10.090766 10.801530 8.333964 7.914728 7.750137 6.108544 7.868876 6.826291 6.629297 3.874050 6.523822 3.408186 3.404112 6.012557 8.240580 7.006245 2.155321 2.158233 1.084006 10.312890 9.844051 11.166171 11.825808 10.563986 10.853554 8.613279 8.322855 6.735361 6.382110 6.105873 4.301958 4.310117 5.036409 9.088645 6.981156 2.486070 2.489192 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:2.7992,-1.6918,.7352;2.6948,.5443,-1.1296;-2.7457,-1.6974,.6313;2.5554,1.675,.9036;3.9394,-.0984,-.7381;3.6492,-1.5586,-.4157;4.9029,.0405,-1.9037;1.4295,-1.6697,.6086;.727,-1.186,1.716;.7314,-2.1421,-.5063;-1.3505,-1.6482,.6025;2.0183,1.3396,-.2599;-.6637,-1.1748,1.7148;-.6624,-2.1285,-.5046;-3.4671,-.6856,.0284;.7482,1.7655,-.6814;-2.8774,.4292,-.5668;-4.8563,-.8296,.0506;.018,2.5683,.1757;1.8296,2.4549,1.7248;.5633,2.9239,1.4155;-3.6937,1.404,-1.1432;-5.6563,.1509,-.528;-5.0811,1.2739,-1.1291;4.3261,.3977,.1508;3.2349,-2.0694,-1.2873;4.5828,-2.0541,-.1432;5.8555,-.4409,-1.6667;4.4928,-.4223,-2.806;5.092,1.0965,-2.1088;1.284,-.8131,2.5667;1.2523,-2.5237,-1.3737;-1.2172,-.7961,2.566;-1.2162,-2.4936,-1.3619;.3695,1.4498,-1.6452;-1.802,.5354,-.5786;-5.2887,-1.7055,.5205;-.971,2.909,-.1086;2.2968,2.7054,2.6726;.0191,3.5443,2.1167;-3.2332,2.2706,-1.6058;-6.7347,.0359,-.5092;-5.7079,2.0351,-1.5793; 0.4366523 0.1555224 0.1358383 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= 1.02D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.46D-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 -1054.31592626765 -1054.31592627 1 1.049833016261e+03 -6.493460422061e+03 2.370929353990e+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= 9.8629, EpsInf= 2.0435) 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. 13319 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= 790000000 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= 3.35D+02 5.38D+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= 6.14D+01 1.13D+00. 129 vectors produced by pass 2 Test12= 4.73D-14 1.00D-09 XBig12= 4.58D-01 5.70D-02. 129 vectors produced by pass 3 Test12= 4.73D-14 1.00D-09 XBig12= 1.34D-03 2.59D-03. 129 vectors produced by pass 4 Test12= 4.73D-14 1.00D-09 XBig12= 2.76D-06 1.07D-04. 119 vectors produced by pass 5 Test12= 4.73D-14 1.00D-09 XBig12= 4.44D-09 4.11D-06. 45 vectors produced by pass 6 Test12= 4.73D-14 1.00D-09 XBig12= 7.00D-12 1.72D-07. 3 vectors produced by pass 7 Test12= 4.73D-14 1.00D-09 XBig12= 1.03D-14 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 812 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.592 -34.046 292.782 3.625 15.015 305.191 452.636 -32.547 327.113 9.246 19.811 365.346 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96241.400S Tue Oct 8 12:13:16 2024 -19.16520 -19.15729 -19.15300 -14.31229 -10.26926 -10.24143 -10.23805 -10.23121 -10.22950 -10.22436 -10.21000 -10.19082 -10.18097 -10.17983 -10.17908 -10.17881 -10.17857 -10.17834 -10.17543 -10.17439 -10.17407 -10.17399 -10.17071 -10.16131 -1.08141 -1.08107 -1.06097 -0.94508 -0.86815 -0.85438 -0.81044 -0.80413 -0.76855 -0.75964 -0.75302 -0.74886 -0.73140 -0.69104 -0.65340 -0.63763 -0.63173 -0.62560 -0.61345 -0.59221 -0.57846 -0.55337 -0.54793 -0.53595 -0.50976 -0.50082 -0.49530 -0.48917 -0.48320 -0.47760 -0.45341 -0.44831 -0.44502 -0.44262 -0.43448 -0.42909 -0.42805 -0.42267 -0.41257 -0.40714 -0.39854 -0.39692 -0.39184 -0.38819 -0.37852 -0.37200 -0.36918 -0.36647 -0.35310 -0.34532 -0.34112 -0.33689 -0.32883 -0.31157 -0.29225 -0.27412 -0.26651 -0.26094 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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:2.8887,1.6123,-.6007;2.6946,-.7589,1.081;-2.6475,1.8801,-.41;2.4753,-1.7141,-1.0336;3.965,-.1483,.7227;3.7443,1.3456,.5225;4.934,-.4274,1.8583;1.5211,1.6469,-.4548;.7825,1.2888,-1.5862;.8605,2.0616,.7049;-1.2562,1.7607,-.4071;1.9692,-1.4476,.1613;-.6069,1.3454,-1.5642;-.5321,2.1161,.724;-3.4113,.8594,.1213;.6844,-1.8436,.5672;-2.8711,-.3271,.6164;-4.7918,1.0723,.1325;-.0949,-2.5382,-.3397;1.7019,-2.389,-1.9029;.4175,-2.8191,-1.6123;-3.7283,-1.3042,1.1258;-5.633,.0886,.6434;-5.1075,-1.1058,1.1438;4.3161,-.5895,-.2089;3.3662,1.8041,1.4384;4.6983,1.8152,.2758;5.9065,.0244,1.6456;4.558,-.0193,2.801;5.0725,-1.5045,1.9754;1.3102,.9588,-2.4726;1.4099,2.3462,1.5919;-1.1886,1.0639,-2.4342;-1.057,2.4376,1.6162;.3332,-1.5884,1.5589;-1.8023,-.4863,.6028;-5.1855,2.0033,-.2592;-1.0963,-2.8521,-.0681;2.1449,-2.5849,-2.8749;-.1652,-3.3536,-2.3522;-3.3062,-2.2266,1.5105;-6.7044,.2572,.6507;-5.7662,-1.8693,1.5416; 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=n-Octanol) 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:2.8887,1.6123,-.6007;2.6946,-.7589,1.081;-2.6475,1.8801,-.41;2.4753,-1.7141,-1.0336;3.965,-.1483,.7227;3.7443,1.3456,.5225;4.934,-.4274,1.8583;1.5211,1.6469,-.4548;.7825,1.2888,-1.5862;.8605,2.0616,.7049;-1.2562,1.7607,-.4071;1.9692,-1.4476,.1613;-.6069,1.3454,-1.5642;-.5321,2.1161,.724;-3.4113,.8594,.1213;.6844,-1.8436,.5672;-2.8711,-.3271,.6164;-4.7918,1.0723,.1325;-.0949,-2.5382,-.3397;1.7019,-2.389,-1.9029;.4175,-2.8191,-1.6123;-3.7283,-1.3042,1.1258;-5.633,.0886,.6434;-5.1075,-1.1058,1.1438;4.3161,-.5895,-.2089;3.3662,1.8041,1.4384;4.6983,1.8152,.2758;5.9065,.0244,1.6456;4.558,-.0193,2.801;5.0725,-1.5045,1.9754;1.3102,.9588,-2.4726;1.4099,2.3462,1.5919;-1.1886,1.0639,-2.4342;-1.057,2.4376,1.6162;.3332,-1.5884,1.5589;-1.8023,-.4863,.6028;-5.1855,2.0033,-.2592;-1.0963,-2.8521,-.0681;2.1449,-2.5849,-2.8749;-.1652,-3.3536,-2.3522;-3.3062,-2.2266,1.5105;-6.7044,.2572,.6507;-5.7662,-1.8693,1.5416; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF12 octanol 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 2018.4297841870 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 -0.0473538747 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.913469 0.000000 5.545906 6.142056 0.000000 3.379834 2.330602 6.288814 0.000000 2.451448 1.454390 7.008749 2.784899 0.000000 1.436898 2.417147 6.481484 3.659678 1.523303 0.000000 3.793395 2.393495 8.243018 4.007916 1.518605 2.518533 0.000000 1.375753 3.086058 4.175348 3.541422 3.253017 2.447119 4.615255 0.000000 2.347771 3.868241 3.673944 3.491171 4.186296 3.636221 5.660785 1.397817 0.000000 2.453584 3.385337 3.685316 4.459304 3.810794 2.976961 4.911048 1.397651 2.419226 0.000000 4.152085 4.916473 1.396357 5.137174 5.672945 5.103086 6.945347 2.780090 2.401980 2.409867 0.000000 3.284708 1.358841 5.719541 1.324666 2.446846 3.329190 3.565207 3.186928 3.456875 3.720099 4.584694 0.000000 3.635811 4.724944 2.404543 4.375140 5.325792 4.825708 6.749630 2.418743 1.390777 2.795556 1.390312 4.173049 0.000000 3.702800 4.336491 2.411690 5.177269 5.035109 4.349965 6.134681 2.413661 2.783888 1.393813 1.389244 4.390165 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0.000000 4.595601 2.647717 8.760334 3.980407 2.152893 3.463791 1.092237 5.333823 6.236342 5.663217 7.509364 3.595172 7.273700 6.788738 9.000061 4.621015 8.144633 10.360568 5.755886 5.213954 6.022380 8.843978 10.905052 10.221715 2.486059 3.761200 3.748198 1.772533 1.775379 0.000000 2.534351 4.182748 4.557027 3.251587 4.299321 3.878804 5.814627 2.142320 1.083089 3.393412 3.390599 3.628048 2.156434 3.866817 5.388116 4.181682 5.355342 6.635872 4.330497 3.418479 3.976161 6.592178 7.659966 7.650411 4.069077 4.498676 4.445911 6.241709 6.270212 6.325187 0.000000 2.744546 3.399003 4.548296 4.951143 3.675140 2.755736 4.492521 2.165712 3.407645 1.081467 3.383325 4.092989 3.876865 2.139555 5.255236 4.373898 5.140607 6.497237 5.463767 5.892455 6.158869 6.320115 7.456463 7.388764 4.506360 2.035775 3.581520 5.060914 4.119209 5.328177 4.295924 0.000000 4.504065 5.545971 2.625214 4.806513 6.164012 5.757974 7.624581 3.405902 2.157484 3.879144 2.144559 4.797417 1.083679 3.392953 3.393093 4.579311 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3.389274 7.682115 3.877704 2.142624 7.244403 9.175455 8.081235 3.394308 1.084642 2.156655 11.086395 10.219121 11.514735 12.652258 11.469178 11.981437 8.630287 8.431612 6.371137 6.130187 7.332051 4.958435 2.486718 6.452582 9.940709 8.050921 4.296166 0.000000 9.571751 8.545788 5.252924 8.635831 9.916144 10.090766 10.801530 8.333964 7.914728 7.750137 6.108544 7.868876 6.826291 6.629297 3.874050 6.523822 3.408186 3.404112 6.012557 8.240580 7.006245 2.155321 2.158233 1.084006 10.312890 9.844051 11.166171 11.825808 10.563986 10.853554 8.613279 8.322855 6.735361 6.382110 6.105873 4.301958 4.310117 5.036409 9.088645 6.981156 2.486070 2.489192 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:2.7992,-1.6918,.7352;2.6948,.5443,-1.1296;-2.7457,-1.6974,.6313;2.5554,1.675,.9036;3.9394,-.0984,-.7381;3.6492,-1.5586,-.4157;4.9029,.0405,-1.9037;1.4295,-1.6697,.6086;.727,-1.186,1.716;.7314,-2.1421,-.5063;-1.3505,-1.6482,.6025;2.0183,1.3396,-.2599;-.6637,-1.1748,1.7148;-.6624,-2.1285,-.5046;-3.4671,-.6856,.0284;.7482,1.7655,-.6814;-2.8774,.4292,-.5668;-4.8563,-.8296,.0506;.018,2.5683,.1757;1.8296,2.4549,1.7248;.5633,2.9239,1.4155;-3.6937,1.404,-1.1432;-5.6563,.1509,-.528;-5.0811,1.2739,-1.1291;4.3261,.3977,.1508;3.2349,-2.0694,-1.2873;4.5828,-2.0541,-.1432;5.8555,-.4409,-1.6667;4.4928,-.4223,-2.806;5.092,1.0965,-2.1088;1.284,-.8131,2.5667;1.2523,-2.5237,-1.3737;-1.2172,-.7961,2.566;-1.2162,-2.4936,-1.3619;.3695,1.4498,-1.6452;-1.802,.5354,-.5786;-5.2887,-1.7055,.5205;-.971,2.909,-.1086;2.2968,2.7054,2.6726;.0191,3.5443,2.1167;-3.2332,2.2706,-1.6058;-6.7347,.0359,-.5092;-5.7079,2.0351,-1.5793; 0.4366523 0.1555224 0.1358383 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= 1.02D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.46D-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 -1054.31592626763 -1054.31592627 1 1.049833015683e+03 -6.493460423397e+03 2.370929355904e+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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0.51236 0.52206 0.52798 0.53270 0.54044 0.54240 0.55085 0.55302 0.55920 0.55991 0.56368 0.57071 0.57306 0.57589 0.58379 0.58809 0.59726 0.60210 0.60490 0.61131 0.61575 0.62307 0.62770 0.63004 0.63395 0.63793 0.64319 0.64690 0.64963 0.65652 0.66269 0.66479 0.67082 0.67318 0.68053 0.68212 0.69035 0.69432 0.69928 0.70089 0.70168 0.70886 0.71415 0.72249 0.72475 0.72783 0.73159 0.73347 0.74045 0.74487 0.74677 0.75120 0.76103 0.76214 0.76682 0.77035 0.77408 0.78244 0.78585 0.78787 0.79538 0.79818 0.80648 0.81417 0.82491 0.82851 0.83155 0.84214 0.84970 0.85612 0.85780 0.86335 0.87124 0.87913 0.88546 0.89007 0.89458 0.90394 0.91100 0.91761 0.92409 0.93336 0.93872 0.94422 0.94904 0.95869 0.97597 0.97882 0.99492 0.99643 1.00714 1.01588 1.02028 1.02136 1.02985 1.03591 1.04109 1.05007 1.05863 1.06243 1.07409 1.08565 1.09230 1.09591 1.09854 1.10352 1.10961 1.11625 1.12302 1.13394 1.13774 1.14855 1.15681 1.16059 1.17848 1.18080 1.18226 1.19962 1.21155 1.21218 1.21660 1.24340 1.27408 1.30110 1.30296 1.31667 1.31758 1.33138 1.33391 1.34722 1.35813 1.38512 1.39397 1.42607 1.44121 1.46225 1.47296 1.48040 1.48564 1.50277 1.50569 1.51409 1.51939 1.52277 1.53115 1.53568 1.54895 1.55329 1.56002 1.56069 1.56828 1.57305 1.57687 1.58178 1.58554 1.59249 1.59356 1.60032 1.61047 1.61631 1.62633 1.62974 1.63492 1.63930 1.64848 1.65761 1.66272 1.67602 1.68456 1.69295 1.69518 1.70219 1.70632 1.71144 1.72353 1.73140 1.74561 1.74928 1.75587 1.76147 1.76654 1.77965 1.78326 1.79270 1.79479 1.80623 1.80933 1.81738 1.82206 1.83163 1.83339 1.85625 1.87640 1.88588 1.90822 1.91309 1.91478 1.92442 1.92929 1.93347 1.93937 1.94943 1.95113 1.95960 1.96461 1.97679 1.97760 1.98548 1.98979 1.99152 2.00322 2.00464 2.02024 2.02671 2.03294 2.04024 2.04405 2.05541 2.06298 2.08715 2.08879 2.09346 2.09591 2.10049 2.11838 2.12047 2.12777 2.13541 2.14612 2.16895 2.18033 2.20916 2.22488 2.23377 2.24734 2.28139 2.29678 2.30851 2.33291 2.34247 2.34935 2.35148 2.35716 2.38547 2.38817 2.39831 2.40891 2.41312 2.42748 2.44026 2.46222 2.47085 2.48694 2.49632 2.50174 2.51485 2.53175 2.53837 2.56595 2.57626 2.59373 2.61739 2.63422 2.63645 2.64268 2.64839 2.65851 2.67530 2.67802 2.68132 2.68951 2.69885 2.71822 2.72668 2.73597 2.73801 2.75424 2.75918 2.76442 2.76822 2.77269 2.77529 2.78613 2.79060 2.79416 2.80654 2.81578 2.82073 2.82515 2.83021 2.83301 2.83580 2.84887 2.86454 2.87320 2.87764 2.87849 2.88848 2.89618 2.90973 2.91555 2.92299 2.93206 2.94280 2.95591 2.95936 2.96611 2.97448 2.99191 2.99940 3.01554 3.03306 3.05385 3.06565 3.07722 3.09263 3.11111 3.12973 3.13349 3.15392 3.16101 3.17373 3.18457 3.19595 3.20554 3.23867 3.25110 3.27206 3.31176 3.33119 3.34511 3.36736 3.38512 3.40390 3.41655 3.42906 3.45374 3.46163 3.51058 3.52495 3.53626 3.54055 3.55575 3.62050 3.63006 3.64123 3.66760 3.70065 3.73718 3.75966 3.80884 3.82499 3.86112 3.90239 3.98469 3.99802 4.00357 4.00847 4.03478 4.03824 4.07495 4.09506 4.13070 4.15225 4.16205 4.17704 4.17847 4.19024 4.22564 4.23857 4.26183 4.32514 4.44754 4.53824 4.84993 4.85280 5.14850 5.15510 5.18059 5.22188 5.39885 5.42484 5.45415 5.78725 5.85233 5.90565 23.62865 23.64126 23.71884 23.83930 23.88378 23.92328 23.93998 23.96182 23.97290 23.97661 23.98569 24.00357 24.06133 24.07532 24.09622 24.10085 24.10811 24.16118 24.19503 24.19763 35.69053 49.95466 49.98569 50.00025 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 -0.100757 0.008401 -0.043949 -0.033630 0.098829 -0.230288 -0.566101 0.102078 -0.474557 0.251139 -0.306903 -0.402887 -0.069277 -0.185060 -0.895953 0.191859 1.231052 -0.572011 -0.053819 -0.167778 -0.368430 -0.129588 -0.246948 -0.269374 0.213199 0.182417 0.188230 0.168584 0.165387 0.166543 0.162760 0.161684 0.162833 0.167151 0.164085 0.190728 0.157755 0.180338 0.160469 0.160096 0.163784 0.161882 0.156022 -0.00000 1.2577 1.4747 -2.0905 2.8508 -127.2531 -139.6177 -136.7835 -11.0457 -4.7581 7.7311 7.2984 -5.0663 -2.2321 -11.0457 -4.7581 7.7311 45.8455 13.8849 18.4100 1.6769 -19.4758 -40.2903 19.0457 8.8351 -13.8821 23.3392 -6975.0641 -2378.0168 -1075.0706 -133.6650 -98.8955 -69.9430 70.8895 -26.6422 43.0197 -1686.0557 -1552.2869 -529.5066 -25.5334 7.5925 -4.6153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3159263 RMSD=5.274e-09 Dipole=0.4748271,-0.6679707,0.7656954 Quadrupole=6.3098341,-5.4226815,-0.8871525,7.4522704,4.3410958,5.1769266 PG=C01 [X(C20H19N1O3)] 0 2.8887037882 1.612316334 -0.6006541319 0 2.6945973702 -0.7589188236 1.0809729305 0 -2.6474512817 1.880093803 -0.4099949156 0 2.475266274 -1.7140836758 -1.0335621916 0 3.9650486344 -0.1482975902 0.7227190652 0 3.7442899923 1.3455676732 0.5225082168 0 4.9339565616 -0.4274081465 1.8582705409 0 1.5211395612 1.6469244944 -0.4548237283 0 0.7825214028 1.2888214075 -1.5862373297 0 0.8604774722 2.0615607036 0.7049302949 0 -1.2562108346 1.760705822 -0.4070843392 0 1.9691610752 -1.4476240047 0.1612582571 0 -0.6069297754 1.3453841297 -1.5641972794 0 -0.5321363419 2.1161334693 0.7240147117 0 -3.411325083 0.8593888483 0.1213428642 0 0.6843811661 -1.8436253727 0.5672431185 0 -2.871146477 -0.3271205724 0.6163728389 0 -4.791818696 1.0723224713 0.1325154922 0 -0.0948687042 -2.5382022948 -0.3396802352 0 1.7018677308 -2.3889961788 -1.9029333616 0 0.4175019845 -2.8190731107 -1.6122914499 0 -3.7282720959 -1.3042131105 1.1258023798 0 -5.6329822397 0.088629793 0.6433679887 0 -5.1075027161 -1.1057802016 1.143811232 0 4.3161271495 -0.5895206804 -0.2088967904 0 3.3661888472 1.804113811 1.4384493826 0 4.698278575 1.815204329 0.275797422 0 5.9065156394 0.0244393461 1.6456095155 0 4.5579939991 -0.019300266 2.8009536468 0 5.0725234296 -1.5044674204 1.9754172831 0 1.3102345814 0.9588469157 -2.4726449284 0 1.4099231799 2.3462100784 1.5918656283 0 -1.1885644829 1.0639084468 -2.4341582427 0 -1.0570286918 2.4376071385 1.6162018479 0 0.3331664641 -1.588427418 1.5589229264 0 -1.8022739662 -0.4862775396 0.6028248779 0 -5.1854779 2.0033189862 -0.2591929405 0 -1.0962598681 -2.8520724097 -0.0680764571 0 2.1449087652 -2.5848588139 -2.8749109219 0 -0.1651578086 -3.3536416144 -2.3521664944 0 -3.3061647853 -2.2266408167 1.5104627175 0 -6.7044125833 0.2572456523 0.6506598831 0 -5.766219105 -1.8692814892 1.5415888264 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=n-Octanol) 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:2.8887,1.6123,-.6007;2.6946,-.7589,1.081;-2.6475,1.8801,-.41;2.4753,-1.7141,-1.0336;3.965,-.1483,.7227;3.7443,1.3456,.5225;4.934,-.4274,1.8583;1.5211,1.6469,-.4548;.7825,1.2888,-1.5862;.8605,2.0616,.7049;-1.2562,1.7607,-.4071;1.9692,-1.4476,.1613;-.6069,1.3454,-1.5642;-.5321,2.1161,.724;-3.4113,.8594,.1213;.6844,-1.8436,.5672;-2.8711,-.3271,.6164;-4.7918,1.0723,.1325;-.0949,-2.5382,-.3397;1.7019,-2.389,-1.9029;.4175,-2.8191,-1.6123;-3.7283,-1.3042,1.1258;-5.633,.0886,.6434;-5.1075,-1.1058,1.1438;4.3161,-.5895,-.2089;3.3662,1.8041,1.4384;4.6983,1.8152,.2758;5.9065,.0244,1.6456;4.558,-.0193,2.801;5.0725,-1.5045,1.9754;1.3102,.9588,-2.4726;1.4099,2.3462,1.5919;-1.1886,1.0639,-2.4342;-1.057,2.4376,1.6162;.3332,-1.5884,1.5589;-1.8023,-.4863,.6028;-5.1855,2.0033,-.2592;-1.0963,-2.8521,-.0681;2.1449,-2.5849,-2.8749;-.1652,-3.3536,-2.3522;-3.3062,-2.2266,1.5105;-6.7044,.2572,.6507;-5.7662,-1.8693,1.5416; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF12 octanol 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 2018.4297841870 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 -0.0473538747 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.913469 0.000000 5.545906 6.142056 0.000000 3.379834 2.330602 6.288814 0.000000 2.451448 1.454390 7.008749 2.784899 0.000000 1.436898 2.417147 6.481484 3.659678 1.523303 0.000000 3.793395 2.393495 8.243018 4.007916 1.518605 2.518533 0.000000 1.375753 3.086058 4.175348 3.541422 3.253017 2.447119 4.615255 0.000000 2.347771 3.868241 3.673944 3.491171 4.186296 3.636221 5.660785 1.397817 0.000000 2.453584 3.385337 3.685316 4.459304 3.810794 2.976961 4.911048 1.397651 2.419226 0.000000 4.152085 4.916473 1.396357 5.137174 5.672945 5.103086 6.945347 2.780090 2.401980 2.409867 0.000000 3.284708 1.358841 5.719541 1.324666 2.446846 3.329190 3.565207 3.186928 3.456875 3.720099 4.584694 0.000000 3.635811 4.724944 2.404543 4.375140 5.325792 4.825708 6.749630 2.418743 1.390777 2.795556 1.390312 4.173049 0.000000 3.702800 4.336491 2.411690 5.177269 5.035109 4.349965 6.134681 2.413661 2.783888 1.393813 1.389244 4.390165 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0.000000 2.103027 2.673567 6.291771 4.391161 2.163981 1.091867 2.759318 2.648282 4.011184 2.623532 4.977395 3.762539 5.001199 3.975514 6.968642 4.610542 6.642464 8.294219 5.830641 5.613998 6.275000 7.751827 9.195658 8.964248 3.057060 0.000000 2.020864 3.359934 7.377958 4.371737 2.143060 1.091567 2.754828 3.264405 4.367769 3.869569 5.993767 4.255261 5.634851 5.258203 8.167197 5.439058 7.874119 9.520207 6.504247 5.603628 6.585321 9.025521 10.480988 10.268347 2.482674 1.768148 0.000000 4.083411 3.353936 8.991069 4.687632 2.156585 2.771634 1.093280 5.125993 6.188603 5.522431 7.650675 4.457918 7.380564 6.832332 9.478538 5.650064 8.844788 10.855500 6.820933 6.007986 6.987757 9.739849 11.583118 11.083221 2.519023 3.108604 2.557941 0.000000 4.125486 2.641518 8.113959 4.681192 2.165014 2.777821 1.093870 4.753828 5.934039 4.732328 6.874948 3.963604 6.898793 5.897727 8.453547 4.829338 7.749792 9.784232 6.152851 5.991617 6.667768 8.550985 10.417429 9.866529 3.072922 2.569369 3.124340 1.776301 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3.389274 7.682115 3.877704 2.142624 7.244403 9.175455 8.081235 3.394308 1.084642 2.156655 11.086395 10.219121 11.514735 12.652258 11.469178 11.981437 8.630287 8.431612 6.371137 6.130187 7.332051 4.958435 2.486718 6.452582 9.940709 8.050921 4.296166 0.000000 9.571751 8.545788 5.252924 8.635831 9.916144 10.090766 10.801530 8.333964 7.914728 7.750137 6.108544 7.868876 6.826291 6.629297 3.874050 6.523822 3.408186 3.404112 6.012557 8.240580 7.006245 2.155321 2.158233 1.084006 10.312890 9.844051 11.166171 11.825808 10.563986 10.853554 8.613279 8.322855 6.735361 6.382110 6.105873 4.301958 4.310117 5.036409 9.088645 6.981156 2.486070 2.489192 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:2.7992,-1.6918,.7352;2.6948,.5443,-1.1296;-2.7457,-1.6974,.6313;2.5554,1.675,.9036;3.9394,-.0984,-.7381;3.6492,-1.5586,-.4157;4.9029,.0405,-1.9037;1.4295,-1.6697,.6086;.727,-1.186,1.716;.7314,-2.1421,-.5063;-1.3505,-1.6482,.6025;2.0183,1.3396,-.2599;-.6637,-1.1748,1.7148;-.6624,-2.1285,-.5046;-3.4671,-.6856,.0284;.7482,1.7655,-.6814;-2.8774,.4292,-.5668;-4.8563,-.8296,.0506;.018,2.5683,.1757;1.8296,2.4549,1.7248;.5633,2.9239,1.4155;-3.6937,1.404,-1.1432;-5.6563,.1509,-.528;-5.0811,1.2739,-1.1291;4.3261,.3977,.1508;3.2349,-2.0694,-1.2873;4.5828,-2.0541,-.1432;5.8555,-.4409,-1.6667;4.4928,-.4223,-2.806;5.092,1.0965,-2.1088;1.284,-.8131,2.5667;1.2523,-2.5237,-1.3737;-1.2172,-.7961,2.566;-1.2162,-2.4936,-1.3619;.3695,1.4498,-1.6452;-1.802,.5354,-.5786;-5.2887,-1.7055,.5205;-.971,2.909,-.1086;2.2968,2.7054,2.6726;.0191,3.5443,2.1167;-3.2332,2.2706,-1.6058;-6.7347,.0359,-.5092;-5.7079,2.0351,-1.5793; 0.4366523 0.1555224 0.1358383 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= 1.02D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.46D-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 -1054.31592626762 -1054.31592627 1 1.049833015683e+03 -6.493460423397e+03 2.370929355904e+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 4.5296 273.72 0.0021 0.000 85 86 0.69949 -1054.14946580 2 Singlet-A 4.7061 263.45 0.0342 0.000 85 87 0.66732 3 Singlet-A 4.8549 255.38 0.0522 0.000 83 86 -0.25514 84 86 0.52681 84 87 0.31627 85 88 -0.11058 4 Singlet-A 4.9172 252.15 0.0604 0.000 79 89 0.11043 83 86 0.54919 84 87 0.37313 5 Singlet-A 4.9832 248.80 0.0221 0.000 83 86 0.29861 84 86 0.45050 84 87 -0.42519 6 Singlet-A 5.1446 241.00 0.0202 0.000 83 87 -0.12307 84 87 0.20617 84 88 -0.14201 85 87 0.12898 85 88 0.59888 85 89 -0.11586 7 Singlet-A 5.1650 240.05 0.0063 0.000 83 87 0.65925 83 88 -0.10041 85 88 0.18829 8 Singlet-A 5.1926 238.77 0.0217 0.000 85 88 0.10942 85 89 0.63816 85 90 -0.21577 85 91 -0.10990 9 Singlet-A 5.2285 237.13 0.0129 0.000 80 86 0.65220 80 87 -0.10356 81 86 0.19823 10 Singlet-A 5.2823 234.72 0.0923 0.000 84 88 0.23540 84 89 -0.22840 84 90 -0.18332 85 88 0.12249 85 89 0.12342 85 90 0.53104 PT38732.200S Tue Oct 8 14:42:46 2024 -19.16520 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0.55085 0.55302 0.55920 0.55991 0.56368 0.57071 0.57306 0.57589 0.58379 0.58809 0.59726 0.60210 0.60490 0.61131 0.61575 0.62307 0.62770 0.63004 0.63395 0.63793 0.64319 0.64690 0.64963 0.65652 0.66269 0.66479 0.67082 0.67318 0.68053 0.68212 0.69035 0.69432 0.69928 0.70089 0.70168 0.70886 0.71415 0.72249 0.72475 0.72783 0.73159 0.73347 0.74045 0.74487 0.74677 0.75120 0.76103 0.76214 0.76682 0.77035 0.77408 0.78244 0.78585 0.78787 0.79538 0.79818 0.80648 0.81417 0.82491 0.82851 0.83155 0.84214 0.84970 0.85612 0.85780 0.86335 0.87124 0.87913 0.88546 0.89007 0.89458 0.90394 0.91100 0.91761 0.92409 0.93336 0.93872 0.94422 0.94904 0.95869 0.97597 0.97882 0.99492 0.99643 1.00714 1.01588 1.02028 1.02136 1.02985 1.03591 1.04109 1.05007 1.05863 1.06243 1.07409 1.08565 1.09230 1.09591 1.09854 1.10352 1.10961 1.11625 1.12302 1.13394 1.13774 1.14855 1.15681 1.16059 1.17848 1.18080 1.18226 1.19962 1.21155 1.21218 1.21660 1.24340 1.27408 1.30110 1.30296 1.31667 1.31758 1.33138 1.33391 1.34722 1.35813 1.38512 1.39397 1.42607 1.44121 1.46225 1.47296 1.48040 1.48564 1.50277 1.50569 1.51409 1.51939 1.52277 1.53115 1.53568 1.54895 1.55329 1.56002 1.56069 1.56828 1.57305 1.57687 1.58178 1.58554 1.59249 1.59356 1.60032 1.61047 1.61631 1.62633 1.62974 1.63492 1.63930 1.64848 1.65761 1.66272 1.67602 1.68456 1.69295 1.69518 1.70219 1.70632 1.71144 1.72353 1.73140 1.74561 1.74928 1.75587 1.76147 1.76654 1.77965 1.78326 1.79270 1.79479 1.80623 1.80933 1.81738 1.82206 1.83163 1.83339 1.85625 1.87640 1.88588 1.90822 1.91309 1.91478 1.92442 1.92929 1.93347 1.93937 1.94943 1.95113 1.95960 1.96461 1.97679 1.97760 1.98548 1.98979 1.99152 2.00322 2.00464 2.02024 2.02671 2.03294 2.04024 2.04405 2.05541 2.06298 2.08715 2.08879 2.09346 2.09591 2.10049 2.11838 2.12047 2.12777 2.13541 2.14612 2.16895 2.18033 2.20916 2.22488 2.23377 2.24734 2.28139 2.29678 2.30851 2.33291 2.34247 2.34935 2.35148 2.35716 2.38547 2.38817 2.39831 2.40891 2.41312 2.42748 2.44026 2.46222 2.47085 2.48694 2.49632 2.50174 2.51485 2.53175 2.53837 2.56595 2.57626 2.59373 2.61739 2.63422 2.63645 2.64268 2.64839 2.65851 2.67530 2.67802 2.68132 2.68951 2.69885 2.71822 2.72668 2.73597 2.73801 2.75424 2.75918 2.76442 2.76822 2.77269 2.77529 2.78613 2.79060 2.79416 2.80654 2.81578 2.82073 2.82515 2.83021 2.83301 2.83580 2.84887 2.86454 2.87320 2.87764 2.87849 2.88848 2.89618 2.90973 2.91555 2.92299 2.93206 2.94280 2.95591 2.95936 2.96611 2.97448 2.99191 2.99940 3.01554 3.03306 3.05385 3.06565 3.07722 3.09263 3.11111 3.12973 3.13349 3.15392 3.16101 3.17373 3.18457 3.19595 3.20554 3.23867 3.25110 3.27206 3.31176 3.33119 3.34511 3.36736 3.38512 3.40390 3.41655 3.42906 3.45374 3.46163 3.51058 3.52495 3.53626 3.54055 3.55575 3.62050 3.63006 3.64123 3.66760 3.70065 3.73718 3.75966 3.80884 3.82499 3.86112 3.90239 3.98469 3.99802 4.00357 4.00847 4.03478 4.03824 4.07495 4.09506 4.13070 4.15225 4.16205 4.17704 4.17847 4.19024 4.22564 4.23857 4.26183 4.32514 4.44754 4.53824 4.84993 4.85280 5.14850 5.15510 5.18059 5.22188 5.39885 5.42484 5.45415 5.78725 5.85233 5.90565 23.62865 23.64126 23.71884 23.83930 23.88378 23.92328 23.93998 23.96182 23.97290 23.97661 23.98569 24.00357 24.06133 24.07532 24.09622 24.10085 24.10811 24.16118 24.19503 24.19763 35.69053 49.95466 49.98569 50.00025 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 -0.100757 0.008401 -0.043949 -0.033630 0.098829 -0.230288 -0.566101 0.102078 -0.474557 0.251139 -0.306903 -0.402887 -0.069277 -0.185060 -0.895953 0.191859 1.231052 -0.572011 -0.053819 -0.167778 -0.368430 -0.129588 -0.246948 -0.269374 0.213199 0.182417 0.188230 0.168584 0.165387 0.166543 0.162760 0.161684 0.162833 0.167151 0.164085 0.190728 0.157755 0.180338 0.160469 0.160096 0.163784 0.161882 0.156022 -0.00000 1.2577 1.4747 -2.0905 2.8508 -127.2531 -139.6177 -136.7835 -11.0457 -4.7581 7.7311 7.2984 -5.0663 -2.2321 -11.0457 -4.7581 7.7311 45.8455 13.8849 18.4100 1.6769 -19.4758 -40.2903 19.0457 8.8351 -13.8821 23.3392 -6975.0641 -2378.0168 -1075.0706 -133.6650 -98.8955 -69.9430 70.8895 -26.6422 43.0197 -1686.0557 -1552.2869 -529.5066 -25.5334 7.5925 -4.6153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3159263 RMSD=6.088e-09 PG=C01 [X(C20H19N1O3)] 0 2.8887037882 1.612316334 -0.6006541319 0 2.6945973702 -0.7589188236 1.0809729305 0 -2.6474512817 1.880093803 -0.4099949156 0 2.475266274 -1.7140836758 -1.0335621916 0 3.9650486344 -0.1482975902 0.7227190652 0 3.7442899923 1.3455676732 0.5225082168 0 4.9339565616 -0.4274081465 1.8582705409 0 1.5211395612 1.6469244944 -0.4548237283 0 0.7825214028 1.2888214075 -1.5862373297 0 0.8604774722 2.0615607036 0.7049302949 0 -1.2562108346 1.760705822 -0.4070843392 0 1.9691610752 -1.4476240047 0.1612582571 0 -0.6069297754 1.3453841297 -1.5641972794 0 -0.5321363419 2.1161334693 0.7240147117 0 -3.411325083 0.8593888483 0.1213428642 0 0.6843811661 -1.8436253727 0.5672431185 0 -2.871146477 -0.3271205724 0.6163728389 0 -4.791818696 1.0723224713 0.1325154922 0 -0.0948687042 -2.5382022948 -0.3396802352 0 1.7018677308 -2.3889961788 -1.9029333616 0 0.4175019845 -2.8190731107 -1.6122914499 0 -3.7282720959 -1.3042131105 1.1258023798 0 -5.6329822397 0.088629793 0.6433679887 0 -5.1075027161 -1.1057802016 1.143811232 0 4.3161271495 -0.5895206804 -0.2088967904 0 3.3661888472 1.804113811 1.4384493826 0 4.698278575 1.815204329 0.275797422 0 5.9065156394 0.0244393461 1.6456095155 0 4.5579939991 -0.019300266 2.8009536468 0 5.0725234296 -1.5044674204 1.9754172831 0 1.3102345814 0.9588469157 -2.4726449284 0 1.4099231799 2.3462100784 1.5918656283 0 -1.1885644829 1.0639084468 -2.4341582427 0 -1.0570286918 2.4376071385 1.6162018479 0 0.3331664641 -1.588427418 1.5589229264 0 -1.8022739662 -0.4862775396 0.6028248779 0 -5.1854779 2.0033189862 -0.2591929405 0 -1.0962598681 -2.8520724097 -0.0680764571 0 2.1449087652 -2.5848588139 -2.8749109219 0 -0.1651578086 -3.3536416144 -2.3521664944 0 -3.3061647853 -2.2266408167 1.5104627175 0 -6.7044125833 0.2572456523 0.6506598831 0 -5.766219105 -1.8692814892 1.5415888264 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=n-Octanol) 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:2.8887,1.6123,-.6007;2.6946,-.7589,1.081;-2.6475,1.8801,-.41;2.4753,-1.7141,-1.0336;3.965,-.1483,.7227;3.7443,1.3456,.5225;4.934,-.4274,1.8583;1.5211,1.6469,-.4548;.7825,1.2888,-1.5862;.8605,2.0616,.7049;-1.2562,1.7607,-.4071;1.9692,-1.4476,.1613;-.6069,1.3454,-1.5642;-.5321,2.1161,.724;-3.4113,.8594,.1213;.6844,-1.8436,.5672;-2.8711,-.3271,.6164;-4.7918,1.0723,.1325;-.0949,-2.5382,-.3397;1.7019,-2.389,-1.9029;.4175,-2.8191,-1.6123;-3.7283,-1.3042,1.1258;-5.633,.0886,.6434;-5.1075,-1.1058,1.1438;4.3161,-.5895,-.2089;3.3662,1.8041,1.4384;4.6983,1.8152,.2758;5.9065,.0244,1.6456;4.558,-.0193,2.801;5.0725,-1.5045,1.9754;1.3102,.9588,-2.4726;1.4099,2.3462,1.5919;-1.1886,1.0639,-2.4342;-1.057,2.4376,1.6162;.3332,-1.5884,1.5589;-1.8023,-.4863,.6028;-5.1855,2.0033,-.2592;-1.0963,-2.8521,-.0681;2.1449,-2.5849,-2.8749;-.1652,-3.3536,-2.3522;-3.3062,-2.2266,1.5105;-6.7044,.2572,.6507;-5.7662,-1.8693,1.5416; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF12 octanol 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 2018.4297841870 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 -0.0473538747 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.913469 0.000000 5.545906 6.142056 0.000000 3.379834 2.330602 6.288814 0.000000 2.451448 1.454390 7.008749 2.784899 0.000000 1.436898 2.417147 6.481484 3.659678 1.523303 0.000000 3.793395 2.393495 8.243018 4.007916 1.518605 2.518533 0.000000 1.375753 3.086058 4.175348 3.541422 3.253017 2.447119 4.615255 0.000000 2.347771 3.868241 3.673944 3.491171 4.186296 3.636221 5.660785 1.397817 0.000000 2.453584 3.385337 3.685316 4.459304 3.810794 2.976961 4.911048 1.397651 2.419226 0.000000 4.152085 4.916473 1.396357 5.137174 5.672945 5.103086 6.945347 2.780090 2.401980 2.409867 0.000000 3.284708 1.358841 5.719541 1.324666 2.446846 3.329190 3.565207 3.186928 3.456875 3.720099 4.584694 0.000000 3.635811 4.724944 2.404543 4.375140 5.325792 4.825708 6.749630 2.418743 1.390777 2.795556 1.390312 4.173049 0.000000 3.702800 4.336491 2.411690 5.177269 5.035109 4.349965 6.134681 2.413661 2.783888 1.393813 1.389244 4.390165 2.415691 0.000000 6.385808 6.389217 1.381181 6.527521 7.469135 7.183323 8.620701 5.028060 4.548471 4.475946 2.395021 5.854360 3.307850 3.198804 0.000000 4.262224 2.341255 5.091384 2.405541 3.696091 4.419954 4.661686 3.732121 3.802543 3.911578 4.207899 1.404386 4.047259 4.145381 4.927466 0.000000 6.198261 5.601768 2.444436 5.764554 6.839360 6.824273 7.903923 4.933203 4.562022 4.431553 2.830989 4.989112 3.560735 3.384087 1.394508 3.865744 0.000000 7.734310 7.765272 2.354809 7.869836 8.861206 8.549381 9.990902 6.366206 5.837315 5.766689 3.642192 7.215387 4.524013 4.425416 1.396864 6.219365 2.425189 0.000000 5.118263 3.600726 5.103133 2.786797 4.829417 5.528669 5.880096 4.487764 4.119445 4.812662 4.453523 2.387576 4.104131 4.794319 4.770225 1.382815 3.675682 5.943080 0.000000 4.372072 3.542084 6.274597 1.345161 4.127562 4.899104 5.332999 4.291659 3.804187 5.226504 5.311103 2.284407 4.403508 5.673431 6.387053 2.726624 5.613439 7.634903 2.386270 0.000000 5.173728 4.084492 5.737737 2.406309 5.017011 5.741874 6.177639 4.743720 4.124162 5.420916 5.022770 2.726536 4.288878 5.542238 5.585382 2.402726 4.689561 6.732335 1.400340 1.385292 0.000000 7.434458 6.446131 3.696844 6.581393 7.790109 7.951383 8.737248 6.226067 5.867388 5.706329 4.225465 5.780282 4.898902 4.698456 2.406360 4.480453 1.396027 2.786695 4.107553 6.311609 5.194170 0.000000 8.745762 8.382030 3.637624 8.473816 9.601283 9.461910 10.649060 7.403767 6.897122 6.786845 4.801606 7.770784 5.631517 5.489618 2.408805 6.606700 2.793083 1.391466 6.207844 8.149988 7.081744 2.408459 0.000000 8.623835 7.810059 4.169126 7.912609 9.132649 9.205941 10.089675 7.353361 6.919513 6.770632 5.045242 7.152722 5.796264 5.611678 2.790045 5.867092 2.426065 2.422087 5.420247 7.569466 6.407585 1.393548 1.397565 0.000000 2.653130 2.078898 7.391269 2.309434 1.088964 2.146280 2.163602 3.588053 4.232210 4.450261 6.050933 2.526184 5.460511 5.629969 7.869048 3.919790 7.239256 9.264608 4.824039 3.597530 4.705284 8.185632 10.008547 9.534209 0.000000 2.103027 2.673567 6.291771 4.391161 2.163981 1.091867 2.759318 2.648282 4.011184 2.623532 4.977395 3.762539 5.001199 3.975514 6.968642 4.610542 6.642464 8.294219 5.830641 5.613998 6.275000 7.751827 9.195658 8.964248 3.057060 0.000000 2.020864 3.359934 7.377958 4.371737 2.143060 1.091567 2.754828 3.264405 4.367769 3.869569 5.993767 4.255261 5.634851 5.258203 8.167197 5.439058 7.874119 9.520207 6.504247 5.603628 6.585321 9.025521 10.480988 10.268347 2.482674 1.768148 0.000000 4.083411 3.353936 8.991069 4.687632 2.156585 2.771634 1.093280 5.125993 6.188603 5.522431 7.650675 4.457918 7.380564 6.832332 9.478538 5.650064 8.844788 10.855500 6.820933 6.007986 6.987757 9.739849 11.583118 11.083221 2.519023 3.108604 2.557941 0.000000 4.125486 2.641518 8.113959 4.681192 2.165014 2.777821 1.093870 4.753828 5.934039 4.732328 6.874948 3.963604 6.898793 5.897727 8.453547 4.829338 7.749792 9.784232 6.152851 5.991617 6.667768 8.550985 10.417429 9.866529 3.072922 2.569369 3.124340 1.776301 0.000000 4.595601 2.647717 8.760334 3.980407 2.152893 3.463791 1.092237 5.333823 6.236342 5.663217 7.509364 3.595172 7.273700 6.788738 9.000061 4.621015 8.144633 10.360568 5.755886 5.213954 6.022380 8.843978 10.905052 10.221715 2.486059 3.761200 3.748198 1.772533 1.775379 0.000000 2.534351 4.182748 4.557027 3.251587 4.299321 3.878804 5.814627 2.142320 1.083089 3.393412 3.390599 3.628048 2.156434 3.866817 5.388116 4.181682 5.355342 6.635872 4.330497 3.418479 3.976161 6.592178 7.659966 7.650411 4.069077 4.498676 4.445911 6.241709 6.270212 6.325187 0.000000 2.744546 3.399003 4.548296 4.951143 3.675140 2.755736 4.492521 2.165712 3.407645 1.081467 3.383325 4.092989 3.876865 2.139555 5.255236 4.373898 5.140607 6.497237 5.463767 5.892455 6.158869 6.320115 7.456463 7.388764 4.506360 2.035775 3.581520 5.060914 4.119209 5.328177 4.295924 0.000000 4.504065 5.545971 2.625214 4.806513 6.164012 5.757974 7.624581 3.405902 2.157484 3.879144 2.144559 4.797417 1.083679 3.392953 3.393093 4.579311 3.751238 4.423949 4.307924 4.534242 4.281642 4.973071 5.493194 5.733018 6.163379 6.024182 6.524050 8.250161 7.848737 8.077260 2.501303 4.960373 0.000000 4.600474 4.957716 2.635477 6.060932 5.718958 5.043945 6.645210 3.400188 3.867722 2.156074 2.142792 5.135144 3.392710 1.083907 3.204386 4.739385 3.454620 4.244288 5.432302 6.579660 6.342720 4.623554 5.234831 5.402322 6.431585 4.471886 5.942022 7.369884 6.242476 7.296602 4.950690 2.468764 4.278991 0.000000 4.630260 2.548112 4.979092 3.365317 3.995470 4.617169 4.754455 3.991736 4.286317 3.785469 4.196189 2.156333 4.386902 3.894816 4.698900 1.082546 3.570282 5.948084 2.165636 3.807716 3.402676 4.094344 6.264638 5.477787 4.470680 4.552260 5.682018 5.802678 4.674823 4.758363 4.867937 4.079444 5.029438 4.259680 0.000000 5.278042 4.530432 2.709214 4.741584 5.778461 5.841787 6.852475 4.088306 3.824152 3.686753 2.523299 3.917000 3.078931 2.898358 2.152136 2.833216 1.080742 3.404086 2.830891 4.709371 3.908463 2.156848 3.873821 3.406022 6.172875 5.714645 6.903691 7.795747 6.745580 7.084036 4.608103 4.395384 3.464532 3.182990 2.586303 0.000000 8.090852 8.457044 2.545487 8.550189 9.451230 8.988017 10.620501 6.718929 6.155369 6.122622 3.939527 7.954536 4.806144 4.757417 2.144995 7.066627 3.399073 1.084047 6.822477 8.332457 7.515299 3.870585 2.163541 3.411891 9.849155 8.720819 9.900012 11.427010 10.411087 11.069085 6.941511 6.858812 4.646319 4.555195 6.830931 4.288034 0.000000 6.007857 4.480201 4.991643 3.870785 5.792461 6.434275 6.778888 5.219322 4.793916 5.345105 4.627984 3.379627 4.482908 5.062481 4.378396 2.142727 3.161341 5.394281 1.084005 3.377966 2.162675 3.278522 5.453048 4.539634 5.867956 6.622925 7.448382 7.762081 6.944532 6.636700 5.108451 6.004873 4.576218 5.551490 2.507426 2.558427 6.350831 0.000000 4.831330 4.391495 6.998452 2.063480 4.710911 5.435874 5.902236 4.914662 4.303740 6.004518 6.044974 3.246924 4.973670 6.497551 7.191113 3.811954 6.515156 8.398677 3.383220 1.085996 2.152440 7.220804 8.945469 8.422308 3.975323 6.273730 5.983913 6.433757 6.679859 5.767483 3.662833 6.693858 4.961835 7.459736 4.892256 5.663827 9.034817 4.295916 0.000000 6.087249 5.166936 6.109484 3.376197 6.065291 6.755006 7.231292 5.607956 4.799709 6.302554 5.579453 3.808612 4.785071 6.286176 5.865618 3.394822 5.029357 6.867954 2.172552 2.148985 1.082899 5.384441 7.121767 6.457671 5.684706 7.310377 7.568103 8.016163 7.744717 7.041359 4.559480 7.108064 4.535287 7.076860 4.319830 4.431016 7.634211 2.517060 2.490120 0.000000 7.587543 6.192561 4.581193 6.337170 7.603328 7.965277 8.441434 6.493822 6.218149 6.033114 4.876293 5.500571 5.431277 5.212813 3.385896 4.118352 2.144018 3.871571 3.719210 6.062839 4.895739 1.084901 3.395057 2.153040 7.983464 7.795670 9.051631 9.484677 8.269384 8.422597 6.879217 6.569557 5.556256 5.179286 3.695186 2.472723 4.955407 2.786867 7.005286 5.104504 0.000000 9.768822 9.463569 4.496394 9.538828 10.677409 10.506010 11.720866 8.415047 7.881753 7.777278 5.749967 8.853077 6.577913 6.446537 3.389274 7.682115 3.877704 2.142624 7.244403 9.175455 8.081235 3.394308 1.084642 2.156655 11.086395 10.219121 11.514735 12.652258 11.469178 11.981437 8.630287 8.431612 6.371137 6.130187 7.332051 4.958435 2.486718 6.452582 9.940709 8.050921 4.296166 0.000000 9.571751 8.545788 5.252924 8.635831 9.916144 10.090766 10.801530 8.333964 7.914728 7.750137 6.108544 7.868876 6.826291 6.629297 3.874050 6.523822 3.408186 3.404112 6.012557 8.240580 7.006245 2.155321 2.158233 1.084006 10.312890 9.844051 11.166171 11.825808 10.563986 10.853554 8.613279 8.322855 6.735361 6.382110 6.105873 4.301958 4.310117 5.036409 9.088645 6.981156 2.486070 2.489192 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:2.7992,-1.6918,.7352;2.6948,.5443,-1.1296;-2.7457,-1.6974,.6313;2.5554,1.675,.9036;3.9394,-.0984,-.7381;3.6492,-1.5586,-.4157;4.9029,.0405,-1.9037;1.4295,-1.6697,.6086;.727,-1.186,1.716;.7314,-2.1421,-.5063;-1.3505,-1.6482,.6025;2.0183,1.3396,-.2599;-.6637,-1.1748,1.7148;-.6624,-2.1285,-.5046;-3.4671,-.6856,.0284;.7482,1.7655,-.6814;-2.8774,.4292,-.5668;-4.8563,-.8296,.0506;.018,2.5683,.1757;1.8296,2.4549,1.7248;.5633,2.9239,1.4155;-3.6937,1.404,-1.1432;-5.6563,.1509,-.528;-5.0811,1.2739,-1.1291;4.3261,.3977,.1508;3.2349,-2.0694,-1.2873;4.5828,-2.0541,-.1432;5.8555,-.4409,-1.6667;4.4928,-.4223,-2.806;5.092,1.0965,-2.1088;1.284,-.8131,2.5667;1.2523,-2.5237,-1.3737;-1.2172,-.7961,2.566;-1.2162,-2.4936,-1.3619;.3695,1.4498,-1.6452;-1.802,.5354,-.5786;-5.2887,-1.7055,.5205;-.971,2.909,-.1086;2.2968,2.7054,2.6726;.0191,3.5443,2.1167;-3.2332,2.2706,-1.6058;-6.7347,.0359,-.5092;-5.7079,2.0351,-1.5793; 0.4366523 0.1555224 0.1358383 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= 1.07D-06 NBF= 1107 NBsUse= 1103 1.00D-06 EigRej= 9.08D-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= 1227 1227 1227 1227 1227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.32136744326 -1054.39048994167 -0.069122498412 -1054.39053349076 -0.000043549087 -1054.39079922317 -0.000265732413 -1054.39081407354 -0.000014850362 -1054.39081734822 -0.000003274688 -1054.39081749289 -0.000000144665 -1054.39081751876 -0.000000025874 -1054.39081751947 -0.000000000708 -1054.39081751971 -0.000000000244 -1054.39081751996 -0.000000000247 -1054.39081752 11 1.049499412410e+03 -6.493521798916e+03 2.371249443443e+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. 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50.29077 50.31608 50.33103 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 -0.767484 -0.644903 -0.814079 -1.114683 0.242890 -0.021415 -0.484843 0.853945 -0.408461 -0.134028 0.477969 1.054737 -0.359930 -0.278118 0.101013 -0.052528 -0.016972 -0.338067 0.223155 -0.000698 -0.412530 0.108418 -0.082657 -0.416419 0.191872 0.203485 0.173204 0.168544 0.169313 0.146417 0.153285 0.156343 0.158944 0.162188 0.160534 0.349031 0.149887 0.174192 0.158369 0.154482 0.153210 0.150077 0.152311 -0.00000 1.3269 1.3001 -2.0224 2.7461 -127.4379 -139.2587 -136.5176 -10.5827 -4.8239 7.2709 6.9669 -4.8540 -2.1129 -10.5827 -4.8239 7.2709 48.2467 11.8705 17.9234 1.6950 -20.6392 -38.0727 19.3155 8.1527 -13.2435 22.4024 -7004.0317 -2372.4707 -1076.0101 -125.5405 -98.7147 -66.5946 66.8045 -26.9240 40.5668 -1683.3156 -1548.7623 -530.1754 -26.1880 6.7881 -3.9907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3908175 RMSD=3.856e-09 Dipole=0.5051366,-0.5987781,0.7440419 Quadrupole=6.0308412,-5.1775522,-0.8532891,7.1240605,4.3507725,4.8492966 PG=C01 [X(C20H19N1O3)] 0 2.8887037882 1.612316334 -0.6006541319 0 2.6945973702 -0.7589188236 1.0809729305 0 -2.6474512817 1.880093803 -0.4099949156 0 2.475266274 -1.7140836758 -1.0335621916 0 3.9650486344 -0.1482975902 0.7227190652 0 3.7442899923 1.3455676732 0.5225082168 0 4.9339565616 -0.4274081465 1.8582705409 0 1.5211395612 1.6469244944 -0.4548237283 0 0.7825214028 1.2888214075 -1.5862373297 0 0.8604774722 2.0615607036 0.7049302949 0 -1.2562108346 1.760705822 -0.4070843392 0 1.9691610752 -1.4476240047 0.1612582571 0 -0.6069297754 1.3453841297 -1.5641972794 0 -0.5321363419 2.1161334693 0.7240147117 0 -3.411325083 0.8593888483 0.1213428642 0 0.6843811661 -1.8436253727 0.5672431185 0 -2.871146477 -0.3271205724 0.6163728389 0 -4.791818696 1.0723224713 0.1325154922 0 -0.0948687042 -2.5382022948 -0.3396802352 0 1.7018677308 -2.3889961788 -1.9029333616 0 0.4175019845 -2.8190731107 -1.6122914499 0 -3.7282720959 -1.3042131105 1.1258023798 0 -5.6329822397 0.088629793 0.6433679887 0 -5.1075027161 -1.1057802016 1.143811232 0 4.3161271495 -0.5895206804 -0.2088967904 0 3.3661888472 1.804113811 1.4384493826 0 4.698278575 1.815204329 0.275797422 0 5.9065156394 0.0244393461 1.6456095155 0 4.5579939991 -0.019300266 2.8009536468 0 5.0725234296 -1.5044674204 1.9754172831 0 1.3102345814 0.9588469157 -2.4726449284 0 1.4099231799 2.3462100784 1.5918656283 0 -1.1885644829 1.0639084468 -2.4341582427 0 -1.0570286918 2.4376071385 1.6162018479 0 0.3331664641 -1.588427418 1.5589229264 0 -1.8022739662 -0.4862775396 0.6028248779 0 -5.1854779 2.0033189862 -0.2591929405 0 -1.0962598681 -2.8520724097 -0.0680764571 0 2.1449087652 -2.5848588139 -2.8749109219 0 -0.1651578086 -3.3536416144 -2.3521664944 0 -3.3061647853 -2.2266408167 1.5104627175 0 -6.7044125833 0.2572456523 0.6506598831 0 -5.766219105 -1.8692814892 1.5415888264