Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF51 octanol EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 77 77 582 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C16H20N2O3)] C1[X(C16H20N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9595,-1.9319,.9754;2.8549,-2.496,-.4655;.8821,-1.9504,-1.3534;-1.2838,.7726,-.5912;-.8775,-.9742,.7453;-2.5471,.0733,-.4088;-3.6181,.9869,.2248;-2.216,-1.0855,.5279;-2.9934,-.512,-1.749;-3.1884,1.5112,1.5917;-3.9965,2.1491,-.6856;-.3983,.1259,.0511;1.0159,.5377,.1478;2.0917,-.3152,-.1238;1.262,1.8408,.5633;2.5564,2.3257,.7203;3.3893,.1599,.0541;3.6167,1.4596,.4681;1.8611,-1.6594,-.7087;2.8069,3.7421,1.1342;2.7689,-3.8033,-1.0342;-4.5041,.358,.3639;-3.0873,.2707,-2.5;-2.2676,-1.2378,-2.1201;-3.9566,-1.0138,-1.6505;-2.3099,2.1552,1.5179;-3.989,2.1067,2.0335;-2.9628,.7135,2.3022;-4.4129,1.8204,-1.6375;-3.1373,2.7876,-.8963;-4.7548,2.7679,-.2036;-.3292,-1.5885,1.3308;.4218,2.4888,.7804;4.2361,-.4776,-.1604;4.6359,1.8071,.5873;3.1958,4.3258,.2972;1.8962,4.2288,1.4799;3.5467,3.7984,1.9334;1.9067,-4.3482,-.6495;3.6787,-4.3174,-.736;2.7182,-3.764,-2.1223; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479675/Gau-214012.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479675/" 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 CONF51 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 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 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 (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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2122 1.3217 1.4283 1.2077 1.4554 1.2708 1.3607 1.3863 1.0104 1.5438 1.5263 1.529 1.5258 1.5241 1.0954 1.0888 1.0915 1.0906 1.0917 1.0912 1.0918 1.0898 1.091 1.0909 1.4761 1.3995 1.3897 1.3932 1.4839 1.3911 1.0831 1.3921 1.4968 1.3829 1.0814 1.0834 1.092 1.0889 1.0906 1.0901 1.0866 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 117.4441 107.2742 108.9597 125.2178 125.816 111.6727 104.6825 109.1085 110.3602 112.568 108.0939 112.0637 112.2315 105.8706 110.062 108.1414 108.2352 126.9759 128.5811 104.4384 110.7689 111.0079 110.7803 107.5135 108.475 108.1774 111.6387 110.0898 112.9606 107.209 107.9818 106.6762 112.7432 111.4794 109.9483 107.9813 106.9393 107.5102 114.5895 123.9686 121.3139 123.6259 116.7996 119.5574 118.9056 120.5995 120.2625 121.6938 118.915 119.3875 118.1248 121.1135 120.7585 120.7882 120.2001 118.985 120.9125 119.8024 119.2824 123.7252 112.5803 123.6853 110.7008 111.767 111.4127 107.5922 107.0076 108.1545 111.3862 105.8651 111.5455 109.2036 109.4803 109.2647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 35 1.7438 -177.1889 -62.5018 178.9084 60.1593 121.7868 2.3705 -113.1324 -2.1908 -178.1147 179.8619 0.5878 -1.0195 179.7064 1.0228 177.0661 -178.0893 -2.046 -59.5881 64.8514 -177.2669 56.4134 -179.1471 -61.2653 177.2757 -58.2848 59.5969 178.9893 -1.7525 58.6946 -122.0472 -64.8031 114.4551 -57.6235 61.7432 -178.0483 66.9341 -173.6992 -53.4908 -170.914 -51.5474 68.6611 64.1631 -176.8896 -57.7592 -61.4733 57.474 176.6044 -179.5215 -60.5742 58.5562 60.6666 -60.9792 179.8912 -173.7924 64.5617 -54.5679 -55.8021 -177.448 63.4224 -129.3911 52.1253 54.9479 -123.5358 -177.2755 8.2478 1.1685 -173.3082 178.4566 -0.8378 -0.0919 -179.3863 -1.1955 -179.2992 173.3003 -4.8033 -157.1995 23.8673 28.3988 -150.5344 -0.9618 178.391 178.3294 -2.3178 0.9416 -179.6542 -178.4135 0.9907 -108.0792 11.8412 132.9701 71.2565 -168.8231 -47.6942 0.1312 -179.2761 178.2575 -1.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 916 603 1728.0446089554 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 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= 582 RedAO= T EigKep= 1.10D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 4.56D-07 NBFU= 579 Berny optimization. local minimum Step number 205 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00052 0.00146 0.00324 0.00378 0.00418 0.00499 0.00660 0.00933 0.00980 0.01051 0.01481 0.01791 0.01914 0.01974 0.02188 0.02223 0.02273 0.02300 0.02444 0.02622 0.02793 0.03367 0.03465 0.04406 0.05084 0.05124 0.05317 0.05433 0.05594 0.05672 0.05679 0.05720 0.05969 0.06327 0.07208 0.08247 0.09020 0.09861 0.10840 0.11080 0.12670 0.14125 0.14298 0.15106 0.15477 0.15705 0.15851 0.15873 0.15964 0.15993 0.16001 0.16007 0.16035 0.16044 0.16092 0.16265 0.16446 0.16571 0.17080 0.18473 0.18667 0.19032 0.20470 0.22002 0.22435 0.23202 0.23380 0.23826 0.24252 0.24676 0.24873 0.25588 0.25912 0.26966 0.28743 0.29811 0.30140 0.31040 0.32298 0.33257 0.33866 0.33955 0.34228 0.34575 0.34609 0.34629 0.34673 0.34685 0.34706 0.34774 0.34790 0.34814 0.34938 0.34984 0.35081 0.35292 0.35494 0.35603 0.35760 0.35975 0.36149 0.36307 0.39419 0.41236 0.43783 0.45144 0.45868 0.46130 0.47655 0.51598 0.52581 0.57053 0.62573 0.64928 0.76986 0.85433 -2.32895737e-06 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.30962 2.53451 2.73545 2.29961 2.79196 2.41946 2.58255 2.64698 1.91260 2.93987 2.90394 2.90507 2.90048 2.89600 2.07159 2.06036 2.06570 2.06515 2.06714 2.06654 2.06748 2.06383 2.06688 2.06761 2.79987 2.66455 2.63577 2.64422 2.81242 2.64428 2.04823 2.64212 2.84329 2.62657 2.04523 2.04980 2.07124 2.06470 2.06408 2.06185 2.05604 2.06207 2.03164 1.87298 1.90751 2.17775 2.19688 1.95240 1.82226 1.90751 1.92053 1.97228 1.88163 1.95149 1.96271 1.83358 1.92795 1.88797 1.89556 2.21132 2.24520 1.82664 1.92623 1.92514 1.92035 1.88748 1.90686 1.89719 1.93789 1.92061 1.95841 1.88123 1.88859 1.87430 1.96114 1.93805 1.91448 1.88931 1.87523 1.88293 1.99461 2.17947 2.10675 2.15349 2.04287 2.08602 2.07363 2.11231 2.09400 2.12489 2.07060 2.08758 2.06180 2.10510 2.11617 2.11005 2.08253 2.09033 2.10978 2.08878 2.08460 2.14625 1.96582 2.17098 1.92293 1.94444 1.94471 1.87397 1.87806 1.89709 1.92473 1.83717 1.92392 1.92867 1.91868 1.92940 0.04385 -3.08087 -1.07469 3.12802 1.04709 2.11315 0.03681 -1.97240 -0.03555 -3.10356 3.14103 0.00673 0.04613 -3.08818 0.01868 3.09007 3.11295 -0.09885 -1.01260 1.16819 -3.05637 1.00461 -3.09778 -1.03915 3.10889 -0.99350 1.06513 3.12347 -0.02560 1.02564 -2.12344 -1.13241 2.00170 -1.02036 1.06426 -3.12600 1.16581 -3.03276 -0.93983 -2.99107 -0.90645 1.18647 1.13127 -3.07056 -0.98472 -1.06868 1.01267 3.09851 -3.14120 -1.05986 1.02598 1.07119 -1.04775 -3.12736 -3.01835 1.14589 -0.93372 -0.95045 -3.06939 1.13418 -2.26793 0.91714 0.95169 -2.14644 -3.08035 0.14778 0.01675 -3.03831 3.09749 -0.02720 -0.00239 -3.12709 -0.01523 -3.13138 3.04075 -0.07539 -2.76501 0.39375 0.46412 -2.66031 -0.01357 3.11185 3.11097 -0.04680 0.01521 -3.13350 -3.11010 0.02437 -1.49707 0.58090 2.70287 1.62784 -2.57737 -0.45541 -0.00091 -3.13540 3.11512 -0.01937 -0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 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2.73549 2.29960 2.79198 2.41947 2.58254 2.64699 1.91260 2.93985 2.90393 2.90508 2.90048 2.89600 2.07160 2.06036 2.06570 2.06516 2.06714 2.06654 2.06748 2.06383 2.06688 2.06761 2.79988 2.66456 2.63576 2.64422 2.81242 2.64428 2.04823 2.64211 2.84330 2.62656 2.04523 2.04980 2.07124 2.06470 2.06408 2.06185 2.05604 2.06207 2.03165 1.87296 1.90752 2.17773 2.19690 1.95238 1.82228 1.90750 1.92055 1.97228 1.88164 1.95146 1.96272 1.83357 1.92795 1.88797 1.89557 2.21132 2.24521 1.82663 1.92623 1.92514 1.92033 1.88748 1.90686 1.89719 1.93790 1.92061 1.95840 1.88124 1.88858 1.87431 1.96112 1.93806 1.91447 1.88931 1.87523 1.88293 1.99462 2.17948 2.10674 2.15351 2.04286 2.08600 2.07364 2.11233 2.09398 2.12490 2.07059 2.08758 2.06180 2.10507 2.11619 2.11005 2.08251 2.09035 2.10978 2.08879 2.08460 2.14628 1.96578 2.17100 1.92293 1.94443 1.94475 1.87394 1.87808 1.89709 1.92471 1.83715 1.92391 1.92869 1.91870 1.92942 0.04380 -3.08089 -1.07471 3.12799 1.04706 2.11310 0.03673 -1.97248 -0.03545 -3.10350 3.14112 0.00675 0.04615 -3.08823 0.01861 3.09003 3.11294 -0.09882 -1.01275 1.16804 -3.05650 1.00449 -3.09791 -1.03926 3.10878 -0.99361 1.06503 3.12343 -0.02557 1.02560 -2.12341 -1.13246 2.00173 -1.02032 1.06431 -3.12595 1.16581 -3.03275 -0.93982 -2.99105 -0.90642 1.18650 1.13141 -3.07041 -0.98457 -1.06854 1.01283 3.09866 -3.14109 -1.05972 1.02611 1.07144 -1.04751 -3.12713 -3.01813 1.14611 -0.93351 -0.95021 -3.06916 1.13441 -2.26817 0.91696 0.95140 -2.14666 -3.08026 0.14781 0.01678 -3.03834 3.09742 -0.02725 -0.00240 -3.12707 -0.01526 -3.13144 3.04079 -0.07539 -2.76491 0.39387 0.46415 -2.66025 -0.01359 3.11175 3.11092 -0.04692 0.01523 -3.13347 -3.10999 0.02449 -1.49675 0.58117 2.70314 1.62808 -2.57719 -0.45522 -0.00091 -3.13541 3.11515 -0.01934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.001308 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.097768e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2222 1.3412 1.4475 1.2169 1.4774 1.2803 1.3666 1.4007 1.0121 1.5557 1.5367 1.5373 1.5349 1.5325 1.0962 1.0903 1.0931 1.0928 1.0939 1.0936 1.0941 1.0921 1.0937 1.0941 1.4816 1.41 1.3948 1.3993 1.4883 1.3993 1.0839 1.3981 1.5046 1.3899 1.0823 1.0847 1.0961 1.0926 1.0923 1.0911 1.088 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.4043 107.3139 109.2924 124.7759 125.872 111.8641 104.4077 109.2922 110.0385 113.0036 107.8096 111.812 112.4552 105.0562 110.4631 108.1727 108.6073 126.6992 128.6407 104.6585 110.3649 110.3024 110.0279 108.1445 109.2548 108.7008 111.0329 110.0429 112.2088 107.7867 108.2081 107.3896 112.3648 111.0421 109.6914 108.2494 107.4428 107.8838 114.2827 124.8742 120.7081 123.3862 117.0476 119.52 118.8104 121.0263 119.9773 121.7471 118.6364 119.6095 118.1323 120.6135 121.2476 120.8968 119.3199 119.7673 120.8817 119.6785 119.4385 122.971 112.6331 124.3882 110.176 111.4084 111.4239 107.3707 107.6048 108.6953 110.2791 105.2618 110.2323 110.5047 109.9325 110.5467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 2.5122 -176.5206 -61.5751 179.2221 59.9939 121.0746 2.109 -113.01 -2.0368 -177.8207 179.9679 0.3855 2.6429 -176.9394 1.0704 177.0477 178.3588 -5.6639 -58.0177 66.9326 -175.1168 57.5601 -177.4896 -59.539 178.1265 -56.9232 61.0273 178.9617 -1.467 58.7647 -121.664 -64.8825 114.6888 -58.4622 60.9777 -179.1065 66.7958 -173.7644 -53.8486 -171.3759 -51.936 67.9798 64.8173 -175.9303 -56.4204 -61.231 58.0215 177.5313 -179.9778 -60.7253 58.7845 61.3749 -60.0316 -179.1846 -172.9387 65.6548 -53.4983 -54.4568 -175.8633 64.9836 -129.9426 52.548 54.5277 -122.9817 -176.4913 8.4671 0.9596 -174.0821 177.4732 -1.5586 -0.1371 -179.1688 -0.8728 -179.4147 174.2222 -4.3197 -158.4233 22.56 26.5924 -152.4243 -0.7773 178.2961 178.2453 -2.6814 0.8714 -179.5365 -178.1958 1.3963 -85.7756 33.2833 154.8629 93.2686 -147.6725 -26.093 -0.0523 -179.6453 178.4832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442391749 PCM SMD-Coulomb. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6317,-2.0276,1.5657;3.2539,-2.136,.173;1.212,-2.1546,-.7683;-1.3565,.3748,-.76;-.7091,-.8669,1.0051;-2.5213,-.4334,-.344;-3.7279,.4583,.0674;-2.019,-1.2321,.8689;-2.8672,-1.4361,-1.4568;-3.3653,1.4164,1.2104;-4.3128,1.2347,-1.1173;-.3832,.0662,.0125;.9633,.6825,-.0337;2.158,-.0653,-.0746;1.0256,2.075,.018;2.2471,2.7573,.0336;3.3805,.6146,-.0414;3.424,2.0028,.0123;2.1329,-1.5416,-.2614;2.2845,4.2613,.0512;3.3495,-3.5644,-.0407;-4.4868,-.2418,.4358;-3.083,-.9106,-2.3874;-2.0258,-2.111,-1.6342;-3.7379,-2.03,-1.168;-2.6081,2.1388,.892;-4.2503,1.9767,1.5247;-2.9846,.8869,2.0888;-4.6953,.5745,-1.8986;-3.5631,1.8945,-1.5631;-5.1463,1.8558,-.7756;-.0714,-1.2498,1.6914;.0987,2.6351,.0628;4.3026,.0493,-.082;4.3849,2.5057,.0313;2.2246,4.653,-.9707;1.4408,4.6747,.609;3.2119,4.6322,.4933;2.5488,-4.0807,.4911;4.3195,-3.8498,.3609;3.2945,-3.7911,-1.1067; 0.4078793 0.2334863 0.1650737 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.10D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 4.76D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 2.60131987e+00 1.31065009e+00 3.48523597e-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 8 8 8 7 7 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 1 -0.009506362 -0.010972437 0.006491121 0.011950594 -0.003012672 0.005859559 -0.012819004 -0.006189784 -0.009213462 0.000187659 0.010099645 -0.007668521 0.002894367 -0.005560026 0.005693421 -0.007176328 -0.001430975 -0.002592754 -0.003969611 0.000662753 0.001317436 0.002013557 0.004095172 -0.003514322 -0.002038981 -0.002813059 -0.005734150 0.000392836 0.001770489 0.005039608 -0.001917812 0.003244427 -0.002963748 0.012250285 0.003053189 0.001232097 -0.002713088 0.000473418 0.000477257 0.000233398 -0.003221636 -0.000822117 -0.003174066 0.003891135 0.001517392 0.000050671 0.002612553 0.000753736 0.005437612 -0.001396771 -0.000483843 0.004950564 0.000526149 0.000375843 0.000944701 0.011464284 0.004523853 -0.000050484 0.003398518 0.001597228 0.001170840 -0.011635923 -0.003881377 0.000086772 -0.001309863 0.000150845 0.000368204 0.001426258 -0.000165349 0.001559739 -0.000736678 0.000550436 -0.001419682 -0.000831121 0.001395639 0.001549814 0.000554834 -0.000975318 -0.001577174 0.001051878 0.000369455 0.000612205 -0.002085918 0.000139967 -0.000454543 -0.000881036 -0.001331066 0.001831096 0.000540182 -0.000165851 -0.001520615 0.001028049 0.001482384 0.000568585 -0.001670409 0.000226395 -0.000706372 -0.000083772 -0.000120090 -0.000481884 -0.001864508 -0.000506064 0.001021044 0.000705886 0.000234198 0.000921903 0.000820141 -0.002049616 -0.001872418 0.000670247 0.000564776 0.001703678 -0.000339313 0.001485657 -0.002087143 0.001330428 0.000842116 0.001695506 0.000290736 0.001041147 -0.000910063 0.002325530 -0.001173916 0.012819004 0.003863865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -957.294991727311 -957.294993566210 -0.000001838898 -957.294993564434 0.000000001775 -957.294993595413 -0.000000030979 -957.294993596368 -0.000000000955 -957.294993596707 -0.000000000339 -957.294993596798 -0.000000000091 -957.294993596845 -0.000000000047 -957.294993597 8 9.532001525198e+02 -5.665674597808e+03 2.038138017099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 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) PT624743S 2024-09-10T09:35:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N 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 H -0.476603 -0.098532 -0.280404 0.024374 -0.099559 0.527657 -0.059241 0.031886 -0.352761 -0.463184 -0.677631 -0.635145 0.507921 0.398488 -0.197099 -0.069783 -0.020130 -0.558130 -0.377638 -0.450902 -0.211637 0.169448 0.174775 0.172704 0.175589 0.153016 0.156503 0.149118 0.153666 0.158123 0.152454 0.366879 0.170663 0.169738 0.161016 0.188036 0.158881 0.166977 0.180200 0.177215 0.183055 -0.00000 -19.17963 -19.12461 -19.11506 -14.36200 -14.30450 -10.31795 -10.28711 -10.26452 -10.22170 -10.21695 -10.21157 -10.20665 -10.20057 -10.19244 -10.18781 -10.18462 -10.17831 -10.16650 -10.16097 -10.15176 -10.15020 -1.12134 -1.06562 -1.03335 -1.00351 -0.88884 -0.88416 -0.81570 -0.80198 -0.77809 -0.74268 -0.74058 -0.69924 -0.68895 -0.67327 -0.63570 -0.62366 -0.61089 -0.59949 -0.58077 -0.55635 -0.54601 -0.51584 -0.50178 -0.49366 -0.48616 -0.48405 -0.46744 -0.46177 -0.45338 -0.44697 -0.44252 -0.43229 -0.42740 -0.42133 -0.41263 -0.40695 -0.39217 -0.39151 -0.38419 -0.38076 -0.37506 -0.37284 -0.36915 -0.36739 -0.35730 -0.35138 -0.33869 -0.33726 -0.32940 -0.32045 -0.31087 -0.29808 -0.27574 -0.26615 -0.25973 -0.25785 -0.06744 -0.03987 -0.01559 0.00293 0.01310 0.01507 0.02149 0.02493 0.02922 0.03011 0.03512 0.03547 0.04134 0.04844 0.04902 0.05191 0.05573 0.05839 0.06243 0.06869 0.07339 0.07724 0.07819 0.08382 0.08534 0.08836 0.09157 0.09570 0.09914 0.10101 0.10606 0.11232 0.11399 0.11952 0.12343 0.12562 0.12677 0.13405 0.13705 0.13920 0.14207 0.14634 0.14861 0.15027 0.15458 0.15803 0.16175 0.16433 0.16897 0.17123 0.17322 0.17556 0.18513 0.18538 0.19047 0.19209 0.19581 0.19840 0.20160 0.20355 0.20525 0.20925 0.21191 0.21768 0.21934 0.22330 0.22539 0.22725 0.23257 0.23635 0.23843 0.24125 0.24261 0.24710 0.25109 0.25273 0.25381 0.25536 0.25869 0.26713 0.26818 0.26949 0.27085 0.27499 0.27597 0.28089 0.28168 0.28660 0.28842 0.29254 0.29426 0.29917 0.30261 0.30502 0.30950 0.31277 0.31699 0.31875 0.32371 0.32900 0.33232 0.33531 0.33979 0.34371 0.34758 0.35217 0.35534 0.36155 0.36673 0.37077 0.37699 0.37765 0.39082 0.39471 0.39933 0.40322 0.40444 0.40872 0.41195 0.42014 0.42848 0.42952 0.43841 0.45321 0.45639 0.46981 0.47570 0.48509 0.49101 0.49656 0.50064 0.50825 0.51433 0.52529 0.52940 0.54093 0.54241 0.54803 0.55235 0.55698 0.56349 0.56663 0.57659 0.58163 0.59298 0.59750 0.60107 0.61001 0.61300 0.61851 0.63149 0.63770 0.64055 0.64890 0.65102 0.65242 0.65968 0.66080 0.66674 0.67480 0.67674 0.68724 0.69233 0.69456 0.70080 0.70261 0.70779 0.71009 0.71444 0.71742 0.71801 0.72284 0.72536 0.73375 0.74037 0.74726 0.75068 0.76008 0.76385 0.77072 0.77492 0.78359 0.79155 0.79474 0.80038 0.81769 0.83135 0.83562 0.83993 0.85035 0.85294 0.87066 0.88214 0.89323 0.89736 0.90445 0.92575 0.93356 0.93516 0.93690 0.96066 0.96368 0.97383 0.97734 0.97972 0.99485 1.00068 1.00784 1.01219 1.01909 1.03934 1.04265 1.05563 1.06799 1.07176 1.07444 1.08700 1.09317 1.10059 1.11553 1.13637 1.14218 1.15530 1.16443 1.17208 1.18395 1.19362 1.20329 1.20955 1.21363 1.23237 1.24371 1.25790 1.27064 1.27921 1.29743 1.30918 1.32299 1.33475 1.34136 1.35581 1.36459 1.37296 1.37735 1.38252 1.40200 1.40683 1.42480 1.44879 1.45257 1.46961 1.47383 1.48764 1.49007 1.49364 1.50069 1.50659 1.50984 1.52413 1.52859 1.53851 1.54884 1.55502 1.55634 1.56756 1.57030 1.57815 1.58194 1.58479 1.59288 1.60237 1.60683 1.61173 1.61722 1.62663 1.63549 1.65033 1.65465 1.66059 1.66842 1.67348 1.68142 1.68193 1.69726 1.70636 1.71041 1.71419 1.71817 1.72601 1.74994 1.75592 1.75993 1.77092 1.77568 1.78549 1.79331 1.80254 1.80478 1.83013 1.83456 1.83826 1.84553 1.85072 1.86259 1.87143 1.88168 1.89917 1.90604 1.91746 1.93358 1.93542 1.94753 1.96532 1.97693 1.98409 1.99380 1.99888 2.00951 2.02222 2.03065 2.05948 2.06408 2.06715 2.08718 2.09388 2.09801 2.11112 2.12024 2.12910 2.14482 2.16592 2.17471 2.19353 2.19517 2.22330 2.22920 2.23591 2.24534 2.28135 2.29034 2.30867 2.31980 2.33841 2.34120 2.36583 2.38529 2.38960 2.40576 2.41136 2.41985 2.43416 2.43941 2.45047 2.47123 2.48655 2.50158 2.51455 2.52256 2.52788 2.53072 2.53936 2.54562 2.55247 2.56587 2.57159 2.57697 2.58172 2.59654 2.60421 2.61592 2.62219 2.62854 2.63915 2.64474 2.65548 2.66575 2.67040 2.69228 2.70251 2.70866 2.71857 2.72478 2.73355 2.73876 2.74919 2.76042 2.77472 2.78891 2.81077 2.81755 2.82377 2.83678 2.83873 2.84578 2.85400 2.86904 2.87625 2.89026 2.89563 2.90246 2.90859 2.91237 2.91561 2.93611 2.95109 2.95847 2.96924 3.00130 3.01454 3.02387 3.03308 3.04475 3.04930 3.07022 3.09352 3.10556 3.11302 3.14499 3.16249 3.16837 3.21081 3.22456 3.22951 3.23643 3.24991 3.32398 3.34976 3.35855 3.37175 3.38698 3.40446 3.43860 3.49226 3.52280 3.54266 3.55771 3.58973 3.61861 3.64513 3.66840 3.68649 3.74844 3.78345 3.79535 3.80266 3.81106 3.81360 3.82270 3.82976 3.83643 3.85030 3.85716 3.86301 3.96654 3.98151 4.04216 4.05040 4.06396 4.10408 4.11739 4.18455 4.20346 4.25511 4.30246 4.32550 4.35085 4.38469 4.58045 4.79625 4.84901 4.89543 5.01436 5.09561 5.12113 5.18390 5.26777 5.28276 5.35957 5.64114 5.80091 5.87947 23.58966 23.79761 23.84297 23.84875 23.89882 23.91554 23.92244 23.93028 23.95168 23.97299 23.98170 23.99439 24.01581 24.04954 24.09043 24.16748 35.58172 35.73441 49.89339 50.01884 50.05299 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 O O O N N 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 H -0.478231 -0.116804 -0.278853 0.010313 -0.097077 0.577727 -0.054060 0.019920 -0.352259 -0.463975 -0.692472 -0.661707 0.642349 0.366386 0.036576 -0.037499 -0.094224 -0.774166 -0.438255 -0.476479 -0.206393 0.170415 0.175686 0.173942 0.177156 0.154028 0.157992 0.149833 0.156122 0.159120 0.153581 0.366532 0.174287 0.172700 0.162096 0.193629 0.165559 0.162207 0.181276 0.179201 0.183820 -0.00000 2.57454806e+00 1.37557897e+00 2.63134151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5438 3.4964 0.6688 7.4494 -111.1080 -113.3392 -132.5983 -10.4798 6.9919 4.7764 7.9072 5.6760 -13.5832 -10.4798 6.9919 4.7764 81.2468 -0.0534 1.1488 95.1426 6.3680 -29.9421 13.4774 -5.3773 -5.7781 -25.4263 -5160.3684 -2729.1450 -627.6442 -154.2998 41.0614 -157.1738 12.1001 17.0423 9.1642 -1242.3774 -1085.0340 -639.6636 83.9345 41.3542 -49.6916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -957.2949936 5.865E-9 3.29E-5 3.2823263,3.9465495,-7.2288758,-9.1401354,3.7246054,6.3874351 C01 [X(C16H20N2O3)] 2.7353805 0.862343 0.6031689 -0.000003368 0.000020861 -0.000011768 -0.000004919 0.000090437 0.000024737 -0.000011709 0.000039960 -0.000017540 -0.000007167 -0.000015940 -0.000058016 0.000056083 -0.000011972 0.000092954 0.000018731 0.000040866 0.000136323 0.000035188 -0.000037368 -0.000031643 -0.000034065 -0.000027934 -0.000061044 0.000035440 0.000026731 0.000033290 0.000012045 -0.000024316 -0.000034536 0.000000890 -0.000018573 0.000004491 -0.000102056 0.000018451 -0.000048927 0.000004727 0.000050544 0.000024964 0.000021736 -0.000035281 -0.000068659 0.000021712 -0.000039874 0.000043913 -0.000048407 -0.000015310 0.000002195 -0.000019684 -0.000028988 -0.000004476 0.000007186 -0.000017262 0.000005444 0.000049857 -0.000087823 0.000031080 0.000017603 0.000028925 -0.000083834 -0.000031343 -0.000072482 -0.000034808 -0.000017450 0.000003015 0.000003967 0.000000627 -0.000013779 -0.000015789 -0.000010693 0.000003320 -0.000016461 0.000001348 -0.000001656 -0.000024275 -0.000002884 0.000008841 0.000007292 0.000003441 -0.000002316 -0.000002145 -0.000018109 0.000011693 0.000002095 -0.000008002 0.000024383 0.000014085 -0.000009997 0.000007166 -0.000010366 0.000003166 0.000005505 -0.000022153 -0.000006574 -0.000005593 -0.000000012 0.000005229 0.000029719 -0.000016020 0.000020371 -0.000015911 0.000014961 0.000003816 0.000003179 -0.000009803 0.000005242 -0.000017231 0.000049036 -0.000004285 -0.000004283 0.000029849 -0.000015226 0.000031779 0.000009652 0.000011857 0.000014408 0.000017933 0.000009381 0.000013727 0.000009734 0.000010261 0.000020382 0.000014277 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9623,-1.9319,.9723;2.8873,-2.5158,-.4536;.8934,-1.9809,-1.3448;-1.2864,.798,-.6232;-.8774,-.9559,.7307;-2.5669,.0862,-.4319;-3.6457,.9991,.2184;-2.2212,-1.0756,.5127;-3.0183,-.5162,-1.7724;-3.1852,1.5483,1.5756;-4.0773,2.144,-.7044;-.3913,.1532,.0267;1.0302,.556,.1372;2.1065,-.3187,-.1173;1.2892,1.8578,.5657;2.5946,2.3248,.7548;3.4121,.141,.0881;3.6517,1.441,.5175;1.8765,-1.6691,-.6989;2.8459,3.7457,1.181;2.7843,-3.8311,-1.0492;-4.5078,.3438,.3895;-3.1283,.2673,-2.5225;-2.2769,-1.2329,-2.1349;-3.9733,-1.0326,-1.6479;-2.3232,2.2115,1.4587;-3.9902,2.1254,2.0391;-2.911,.751,2.2729;-4.5261,1.7831,-1.6323;-3.2277,2.7832,-.9608;-4.8236,2.7639,-.1985;-.3222,-1.5991,1.2806;.4509,2.5138,.7702;4.2447,-.5203,-.1138;4.6735,1.7744,.6635;2.8738,4.4039,.305;2.0533,4.111,1.8384;3.8028,3.8437,1.6985;1.9022,-4.3497,-.6705;3.691,-4.3528,-.7499;2.7302,-3.75,-2.136; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF51 octanol EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9623,-1.9319,.9723;2.8873,-2.5158,-.4536;.8934,-1.9809,-1.3448;-1.2864,.798,-.6232;-.8774,-.9559,.7307;-2.5669,.0862,-.4319;-3.6457,.9991,.2184;-2.2212,-1.0756,.5127;-3.0183,-.5162,-1.7724;-3.1852,1.5483,1.5756;-4.0773,2.144,-.7044;-.3913,.1532,.0267;1.0302,.556,.1372;2.1065,-.3187,-.1173;1.2892,1.8578,.5657;2.5946,2.3248,.7548;3.4121,.141,.0881;3.6517,1.441,.5175;1.8765,-1.6691,-.6989;2.8459,3.7457,1.181;2.7843,-3.8311,-1.0492;-4.5078,.3438,.3895;-3.1283,.2673,-2.5225;-2.2769,-1.2329,-2.1349;-3.9733,-1.0326,-1.6479;-2.3232,2.2115,1.4587;-3.9902,2.1254,2.0391;-2.911,.751,2.2729;-4.5261,1.7831,-1.6323;-3.2277,2.7832,-.9608;-4.8236,2.7639,-.1985;-.3222,-1.5991,1.2806;.4509,2.5138,.7702;4.2447,-.5203,-.1138;4.6735,1.7744,.6635;2.8738,4.4039,.305;2.0533,4.111,1.8384;3.8028,3.8437,1.6985;1.9022,-4.3497,-.6705;3.691,-4.3528,-.7499;2.7302,-3.75,-2.136; Optimization CONF51 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 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 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2222 1.3412 1.4475 1.2169 1.4774 1.2803 1.3666 1.4007 1.0121 1.5557 1.5367 1.5373 1.5349 1.5325 1.0962 1.0903 1.0931 1.0928 1.0939 1.0936 1.0941 1.0921 1.0937 1.0941 1.4816 1.41 1.3948 1.3993 1.4883 1.3993 1.0839 1.3981 1.5046 1.3899 1.0823 1.0847 1.0961 1.0926 1.0923 1.0911 1.088 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.4043 107.3139 109.2924 124.7759 125.872 111.8641 104.4077 109.2922 110.0385 113.0036 107.8096 111.812 112.4552 105.0562 110.4631 108.1727 108.6073 126.6992 128.6407 104.6585 110.3649 110.3024 110.0279 108.1445 109.2548 108.7008 111.0329 110.0429 112.2088 107.7867 108.2081 107.3896 112.3648 111.0421 109.6914 108.2494 107.4428 107.8838 114.2827 124.8742 120.7081 123.3862 117.0476 119.52 118.8104 121.0263 119.9773 121.7471 118.6364 119.6095 118.1323 120.6135 121.2476 120.8968 119.3199 119.7673 120.8817 119.6785 119.4385 122.971 112.6331 124.3882 110.176 111.4084 111.4239 107.3707 107.6048 108.6953 110.2791 105.2618 110.2323 110.5047 109.9325 110.5467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 35 2.5122 -176.5206 -61.5751 179.2221 59.9939 121.0746 2.109 -113.01 -2.0368 -177.8207 179.9679 0.3855 2.6429 -176.9394 1.0704 177.0477 178.3588 -5.6639 -58.0177 66.9326 -175.1168 57.5601 -177.4896 -59.539 178.1265 -56.9232 61.0273 178.9617 -1.467 58.7647 -121.664 -64.8825 114.6888 -58.4622 60.9777 -179.1065 66.7958 -173.7644 -53.8486 -171.3759 -51.936 67.9798 64.8173 -175.9303 -56.4204 -61.231 58.0215 177.5313 -179.9778 -60.7253 58.7845 61.3749 -60.0316 -179.1846 -172.9387 65.6548 -53.4983 -54.4568 -175.8633 64.9836 -129.9426 52.548 54.5277 -122.9817 -176.4913 8.4671 0.9596 -174.0821 177.4732 -1.5586 -0.1371 -179.1688 -0.8728 -179.4147 174.2222 -4.3197 -158.4233 22.56 26.5924 -152.4243 -0.7773 178.2961 178.2453 -2.6814 0.8714 -179.5365 -178.1958 1.3963 -85.7756 33.2833 154.8629 93.2686 -147.6725 -26.093 -0.0523 -179.6453 178.4832 -1.1099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00007 0.00156 0.00195 0.00275 0.00310 0.00408 0.00493 0.00548 0.00692 0.00821 0.01575 0.01654 0.01830 0.01878 0.02002 0.02038 0.02208 0.02285 0.02472 0.02512 0.02708 0.02883 0.03599 0.03679 0.04216 0.04361 0.04495 0.04504 0.04530 0.04545 0.04581 0.04740 0.04880 0.05486 0.05753 0.06426 0.07013 0.08220 0.08333 0.08443 0.10249 0.11458 0.11550 0.11879 0.12046 0.12154 0.12159 0.12232 0.12538 0.12603 0.13954 0.14020 0.14383 0.14426 0.14706 0.14917 0.15272 0.15433 0.16406 0.17925 0.17968 0.18405 0.18615 0.18752 0.19121 0.19275 0.19546 0.19594 0.19845 0.20741 0.21060 0.21844 0.23570 0.23848 0.24459 0.26313 0.26674 0.27140 0.28809 0.29258 0.30904 0.31317 0.32699 0.32888 0.32963 0.33093 0.33111 0.33200 0.33233 0.33384 0.33411 0.33566 0.33609 0.33872 0.33900 0.34095 0.34246 0.34266 0.34480 0.34729 0.35366 0.35537 0.35880 0.35949 0.36202 0.38818 0.40572 0.42644 0.44811 0.45429 0.45935 0.46222 0.49868 0.52741 0.61287 0.77393 0.80709 Angle between quadratic step and forces= 86.97 degrees. 1 2 3 0.01427296 0.00043919 0.00000030 0.00042471 0.00000032 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.30962 2.53451 2.73545 2.29961 2.79196 2.41946 2.58255 2.64698 1.91260 2.93987 2.90394 2.90507 2.90048 2.89600 2.07159 2.06036 2.06570 2.06515 2.06714 2.06654 2.06748 2.06383 2.06688 2.06761 2.79987 2.66455 2.63577 2.64422 2.81242 2.64428 2.04823 2.64212 2.84329 2.62657 2.04523 2.04980 2.07124 2.06470 2.06408 2.06185 2.05604 2.06207 2.03164 1.87298 1.90751 2.17775 2.19688 1.95240 1.82226 1.90751 1.92053 1.97228 1.88163 1.95149 1.96271 1.83358 1.92795 1.88797 1.89556 2.21132 2.24520 1.82664 1.92623 1.92514 1.92035 1.88748 1.90686 1.89719 1.93789 1.92061 1.95841 1.88123 1.88859 1.87430 1.96114 1.93805 1.91448 1.88931 1.87523 1.88293 1.99461 2.17947 2.10675 2.15349 2.04287 2.08602 2.07363 2.11231 2.09400 2.12489 2.07060 2.08758 2.06180 2.10510 2.11617 2.11005 2.08253 2.09033 2.10978 2.08878 2.08460 2.14625 1.96582 2.17098 1.92293 1.94444 1.94471 1.87397 1.87806 1.89709 1.92473 1.83717 1.92392 1.92867 1.91868 1.92940 0.04385 -3.08087 -1.07469 3.12802 1.04709 2.11315 0.03681 -1.97240 -0.03555 -3.10356 3.14103 0.00673 0.04613 -3.08818 0.01868 3.09007 3.11295 -0.09885 -1.01260 1.16819 -3.05637 1.00461 -3.09778 -1.03915 3.10889 -0.99350 1.06513 3.12347 -0.02560 1.02564 -2.12344 -1.13241 2.00170 -1.02036 1.06426 -3.12600 1.16581 -3.03276 -0.93983 -2.99107 -0.90645 1.18647 1.13127 -3.07056 -0.98472 -1.06868 1.01267 3.09851 -3.14120 -1.05986 1.02598 1.07119 -1.04775 -3.12736 -3.01835 1.14589 -0.93372 -0.95045 -3.06939 1.13418 -2.26793 0.91714 0.95169 -2.14644 -3.08035 0.14778 0.01675 -3.03831 3.09749 -0.02720 -0.00239 -3.12709 -0.01523 -3.13138 3.04075 -0.07539 -2.76501 0.39375 0.46412 -2.66031 -0.01357 3.11185 3.11097 -0.04680 0.01521 -3.13350 -3.11010 0.02437 -1.49707 0.58090 2.70287 1.62784 -2.57737 -0.45541 -0.00091 -3.13540 3.11512 -0.01937 -0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00005 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00000 0.00004 -0.00003 -0.00001 -0.00000 0.00007 -0.00007 0.00002 0.00001 -0.00003 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00008 -0.00007 -0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00020 0.00021 0.00004 -0.00010 -0.00005 0.00018 0.00010 0.00000 -0.00020 -0.00014 0.00003 -0.00006 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00017 0.00063 -0.00063 -0.00049 -0.00006 0.00048 0.00012 -0.00050 0.00013 0.00060 0.00006 -0.00006 -0.00023 0.00046 -0.00035 -0.00004 0.00000 -0.00005 0.00002 -0.00008 -0.00019 0.00001 0.00008 0.00025 0.00012 -0.00047 0.00008 -0.00009 0.00012 -0.00005 0.00010 0.00014 0.00001 -0.00011 -0.00011 0.00007 -0.00010 0.00003 0.00005 0.00014 0.00026 -0.00018 -0.00016 -0.00011 0.00018 -0.00003 0.00002 -0.00010 0.00008 -0.00016 0.00010 0.00017 0.00008 -0.00004 -0.00021 -0.00012 0.00013 -0.00011 -0.00000 -0.00005 0.00015 -0.00007 -0.00004 0.00017 -0.00013 0.00014 0.00028 -0.00040 -0.00003 -0.00203 0.00206 0.00006 0.00013 -0.00020 -0.00006 0.00021 -0.00015 0.00027 -0.00011 -0.00016 0.00054 -0.00131 0.00113 -0.00105 0.00126 -0.00057 -0.00018 -0.00017 -0.00016 0.00010 0.00030 0.00008 0.00009 0.00034 -0.00145 -0.00138 -0.00130 -0.00027 -0.00057 -0.00056 -0.00017 -0.00049 -0.00088 -0.00122 0.00120 0.00086 0.00095 0.00126 -0.00116 -0.00085 -0.00048 -0.00042 -0.00041 -0.00013 -0.00007 -0.00006 0.00002 0.00008 0.00009 0.00075 0.00109 0.00034 0.00069 0.00032 0.00067 0.00015 0.00004 0.00015 0.00005 -0.00005 0.00006 0.00018 0.00008 0.00019 -0.00063 -0.00066 -0.00087 -0.00074 -0.00077 -0.00098 -0.00055 -0.00058 -0.00079 0.00100 0.00086 0.00085 0.00102 0.00089 0.00088 0.00084 0.00070 0.00069 0.00095 0.00035 0.00060 -0.00000 -0.00084 -0.00093 -0.00022 -0.00031 0.00127 0.00002 0.00070 -0.00055 -0.00044 -0.00022 -0.00033 -0.00011 0.00069 0.00094 0.00059 0.00084 -0.00050 0.00014 0.00077 0.00141 -0.00017 -0.00036 -0.00078 -0.00097 0.06258 0.06078 0.05993 0.06322 0.06142 0.06057 0.00065 0.00083 0.00042 0.00061 -0.00005 -0.00020 0.00021 0.00004 -0.00010 -0.00005 0.00018 0.00010 0.00000 -0.00020 -0.00014 0.00003 -0.00006 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00017 0.00063 -0.00063 -0.00049 -0.00006 0.00048 0.00012 -0.00050 0.00013 0.00060 0.00006 -0.00006 -0.00023 0.00046 -0.00035 -0.00004 0.00000 -0.00005 0.00002 -0.00008 -0.00019 0.00001 0.00008 0.00025 0.00012 -0.00047 0.00008 -0.00009 0.00012 -0.00005 0.00010 0.00014 0.00001 -0.00011 -0.00011 0.00007 -0.00010 0.00003 0.00005 0.00014 0.00026 -0.00018 -0.00016 -0.00011 0.00018 -0.00003 0.00002 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-0.00044 -0.00022 -0.00033 -0.00011 0.00069 0.00094 0.00059 0.00084 -0.00050 0.00014 0.00077 0.00141 -0.00017 -0.00036 -0.00078 -0.00097 0.06258 0.06078 0.05993 0.06322 0.06142 0.06057 0.00065 0.00083 0.00042 0.00061 2.30958 2.53431 2.73566 2.29965 2.79186 2.41942 2.58273 2.64708 1.91260 2.93966 2.90381 2.90510 2.90042 2.89604 2.07163 2.06037 2.06568 2.06516 2.06715 2.06653 2.06745 2.06379 2.06687 2.06760 2.80004 2.66518 2.63513 2.64373 2.81236 2.64476 2.04835 2.64162 2.84342 2.62717 2.04529 2.04973 2.07101 2.06517 2.06373 2.06180 2.05605 2.06202 2.03166 1.87290 1.90732 2.17776 2.19696 1.95265 1.82237 1.90704 1.92061 1.97219 1.88175 1.95144 1.96282 1.83371 1.92796 1.88786 1.89545 2.21139 2.24510 1.82667 1.92628 1.92528 1.92061 1.88730 1.90669 1.89707 1.93807 1.92058 1.95843 1.88113 1.88867 1.87414 1.96124 1.93822 1.91455 1.88927 1.87502 1.88281 1.99474 2.17936 2.10675 2.15344 2.04302 2.08594 2.07360 2.11248 2.09387 2.12503 2.07087 2.08718 2.06177 2.10307 2.11823 2.11010 2.08266 2.09014 2.10972 2.08900 2.08445 2.14652 1.96570 2.17082 1.92347 1.94314 1.94585 1.87292 1.87931 1.89652 1.92456 1.83699 1.92376 1.92877 1.91898 1.92949 0.04393 -3.08052 -1.07614 3.12664 1.04579 2.11288 0.03624 -1.97296 -0.03572 -3.10405 3.14015 0.00551 0.04733 -3.08731 0.01964 3.09132 3.11179 -0.09971 -1.01308 1.16778 -3.05677 1.00448 -3.09785 -1.03921 3.10891 -0.99342 1.06521 3.12422 -0.02451 1.02598 -2.12275 -1.13209 2.00237 -1.02021 1.06430 -3.12585 1.16586 -3.03281 -0.93978 -2.99089 -0.90638 1.18666 1.13065 -3.07122 -0.98559 -1.06942 1.01190 3.09753 3.14143 -1.06044 1.02519 1.07219 -1.04689 -3.12651 -3.01733 1.14678 -0.93284 -0.94961 -3.06870 1.13487 -2.26698 0.91748 0.95229 -2.14644 -3.08119 0.14685 0.01653 -3.03862 3.09876 -0.02718 -0.00169 -3.12764 -0.01568 -3.13159 3.04042 -0.07550 -2.76432 0.39469 0.46471 -2.65946 -0.01407 3.11199 3.11174 -0.04539 0.01504 -3.13386 -3.11088 0.02340 -1.43448 0.64169 2.76280 1.69107 -2.51595 -0.39484 -0.00027 -3.13457 3.11554 -0.01876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.124875 0.014276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.815831e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 916 603 77 77 1717.0825580381 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441396271 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.049140 0.000000 4.498613 2.248580 0.000000 3.578581 5.331998 3.604818 0.000000 2.314698 4.243691 2.914440 2.253059 0.000000 2.490139 6.043119 4.132769 1.477442 2.300437 0.000000 3.102581 7.448947 5.650455 2.512967 3.427537 1.555711 0.000000 1.222200 5.394902 3.737719 2.382040 1.366628 1.536700 2.533774 0.000000 3.088796 6.372931 4.198779 2.459045 3.322974 1.537296 2.579288 2.483910 0.000000 3.539142 7.583549 6.133450 3.000506 3.508682 2.559392 1.534867 2.990621 3.936863 0.000000 4.546109 8.383454 6.490968 3.099544 4.680580 2.567112 1.532496 3.910460 3.055864 2.519727 0.000000 3.442656 4.254867 2.843593 1.280326 1.400722 2.224404 3.368003 2.257121 3.253555 3.485867 4.252512 0.000000 4.777764 3.637799 2.941244 2.450252 2.505365 3.672059 4.697619 3.657133 4.602885 4.563288 5.414505 1.481627 0.000000 5.429754 2.355858 2.396158 3.607636 3.166795 4.701459 5.910797 4.438319 5.389075 5.861199 6.681983 2.546090 1.410019 0.000000 5.709811 4.766714 4.306102 3.028252 3.554983 4.359257 5.021071 4.574929 5.445762 4.597339 5.522107 2.453590 1.394787 2.423150 0.000000 7.003254 4.997696 5.083446 4.392307 4.776807 5.749851 6.402112 5.900232 6.779528 5.889205 6.831987 3.763171 2.440762 2.826053 1.399291 0.000000 6.760989 2.761762 3.591580 4.797228 4.473850 6.001781 7.110958 5.778736 6.726268 6.907749 7.792965 3.803891 2.418202 1.399262 2.771692 2.425194 0.000000 7.438311 4.145322 4.773494 5.108820 5.128673 6.434927 7.316942 6.389387 7.318685 6.919142 7.856511 4.271469 2.792870 2.426345 2.399535 1.398148 1.389919 0.000000 5.126001 1.341204 1.216901 4.012045 3.183769 4.784987 6.201278 4.314094 5.142048 6.414534 7.070175 2.998412 2.523163 1.488269 3.792566 4.310476 2.500785 3.782081 0.000000 8.124862 6.471469 6.556390 5.387051 6.014166 6.729939 7.114194 7.026121 7.827808 6.431026 7.351922 4.971699 3.815821 4.330290 2.523125 1.504606 3.809048 2.530049 5.813282 0.000000 6.380962 1.447537 2.661970 6.179064 4.984257 6.660434 8.141424 5.923468 6.721771 8.453556 9.105051 5.207395 4.871413 3.696609 6.099757 6.417557 4.179120 5.567955 2.370849 7.898442 0.000000 2.811928 7.973413 6.130606 3.407147 3.871075 2.123206 1.096240 2.694092 2.762502 2.146413 2.149973 4.136792 5.547796 6.666652 5.993959 7.382506 7.928146 8.233922 6.781974 8.140991 8.524882 0.000000 4.132575 6.943641 4.755606 2.698429 4.140813 2.172230 2.883736 3.440767 1.090294 4.294071 2.779934 3.741985 4.944781 5.790683 5.619646 6.908345 7.043258 7.522483 5.667747 7.842579 7.343497 3.223115 0.000000 3.257798 5.580507 3.351811 2.718651 3.201135 2.173553 3.520481 2.652894 1.093119 4.725319 4.085512 3.185822 4.393183 4.911347 5.437178 6.688753 6.260507 7.023823 4.416238 7.875625 5.791829 3.719585 1.768036 0.000000 2.949009 7.120065 4.967537 3.408885 3.904960 2.169860 2.778145 2.782121 1.092833 4.203980 3.315341 4.128116 5.544908 6.310096 6.399085 7.757754 7.676931 8.303575 5.960410 8.794133 7.338680 2.516122 1.780132 1.776297 0.000000 4.220545 7.290679 5.981867 2.721632 3.557078 2.855023 2.181184 3.422031 4.285241 1.093882 2.785748 3.165355 3.966445 5.339280 3.737861 4.969208 6.249698 6.097466 6.111652 5.399082 8.299964 3.066621 4.503153 4.978038 4.785233 0.000000 4.319268 8.663408 7.222335 4.019981 4.571188 3.505754 2.168456 3.962994 4.738102 1.093564 2.744931 4.570708 5.593318 6.913281 5.487655 6.711872 7.908092 7.821952 7.504229 7.077722 9.534739 2.482594 5.000384 5.624624 4.854600 1.767285 0.000000 2.982012 7.192160 5.918202 3.320971 3.070473 2.806543 2.195959 2.628827 4.240457 1.094062 3.487761 3.428118 4.486968 5.659771 4.667027 5.923973 6.717675 6.828424 6.132668 6.580444 8.029280 2.502553 4.824666 4.875185 4.436521 1.772416 1.762952 0.000000 4.799050 8.650376 6.604665 3.533310 5.137997 2.856401 2.194306 4.252730 2.753120 3.484843 1.092132 4.743963 5.959028 7.120718 6.217233 7.529682 8.286782 8.462594 7.333651 8.130988 9.235884 2.481849 2.245858 3.795791 2.869465 3.819807 3.726101 4.350214 0.000000 5.102902 8.107411 6.310930 2.797064 4.729245 2.826737 2.179100 4.251393 3.404178 2.821373 1.093744 3.992090 4.929096 6.227916 4.856758 6.087045 7.222704 7.163291 6.778240 6.511662 8.938740 3.068002 2.962873 4.290946 3.948234 2.645534 3.164432 3.832315 1.771203 0.000000 5.185113 9.348696 7.517374 4.068966 5.502032 3.509590 2.162325 4.692487 4.061357 2.703592 1.094133 5.148892 6.265356 7.585183 6.226589 7.492064 8.647968 8.607747 8.049408 7.854162 10.104321 2.510424 3.808908 5.119553 4.151711 3.050149 2.471661 3.717128 1.762457 1.768724 0.000000 2.678753 3.761505 2.918239 3.209378 1.012105 3.288084 4.350232 2.114204 4.214522 4.264962 5.661384 2.155883 2.789411 3.080936 3.880457 4.917441 4.288926 5.061318 2.959358 6.213991 4.478854 4.699758 5.081487 3.952312 4.714652 4.307731 5.282163 3.634547 6.131650 5.715788 6.440927 0.000000 5.608416 5.721045 4.987103 2.811341 3.715393 4.055279 4.402382 4.482123 5.261188 3.847311 4.776547 2.614227 2.137583 3.398742 1.083877 2.152098 3.855365 3.385266 4.656957 2.724433 7.000874 5.426032 5.357123 5.469763 6.164209 2.874166 4.635124 4.082617 5.574605 4.074372 5.368501 4.215907 0.000000 7.423778 2.437180 3.857464 5.708829 5.209447 6.845929 8.042239 6.519837 7.449965 7.895334 8.758002 4.686779 3.399127 2.147661 3.853870 3.401713 1.082288 2.144043 2.696390 4.672462 3.737515 8.809382 7.796369 6.864708 8.375689 7.285093 8.913368 7.649637 9.194484 8.213823 9.645026 4.895370 4.937605 0.000000 8.493394 4.779567 5.694332 6.174981 6.186403 7.514930 8.367177 7.462058 8.387174 7.914714 8.864814 5.355983 3.877535 3.402981 3.386832 2.152492 2.142534 1.084706 4.640866 2.737539 6.158261 9.296134 8.561004 8.073680 9.380332 7.055324 8.779303 7.820689 9.481800 8.129283 9.587363 6.059614 4.288233 2.460446 0.000000 8.639829 6.961120 6.885446 5.583134 6.555840 6.984743 7.355560 7.485041 7.952279 6.817606 7.378590 5.367134 4.270018 4.803065 3.010200 2.145403 4.302170 3.070611 6.235671 1.096052 8.346035 8.424877 7.818612 8.016018 8.958349 5.757240 7.437284 7.118967 8.085793 6.438669 7.886230 6.870350 3.107945 5.128560 3.206503 0.000000 7.900760 7.061353 6.970585 5.309310 5.957223 6.534470 6.692298 6.850434 7.756831 5.837611 6.922314 4.992185 4.071677 4.842432 2.698203 2.158171 4.546472 3.380588 6.314954 1.092593 8.482262 7.703126 7.787129 7.943233 8.656232 4.785955 6.364487 6.010176 7.794406 6.122610 7.297573 6.209592 2.501950 5.482870 3.702110 1.763560 0.000000 8.924747 6.775887 7.186967 6.369213 6.773222 7.696156 8.109452 7.867248 8.808092 7.356350 8.411819 5.831389 4.575353 4.847654 3.397852 2.158113 4.056599 2.681497 6.312646 1.092264 8.215198 9.111990 8.868327 8.799445 9.769592 6.344221 7.987480 7.414177 9.203854 7.591028 8.898259 6.842115 3.723690 4.745954 2.472108 1.765940 1.775346 0.000000 5.675171 2.092997 2.661462 6.055414 4.605129 6.301307 7.757500 5.396488 6.334155 8.106341 8.827400 5.101220 5.047577 4.073897 6.358998 6.859960 4.798049 6.164759 2.680827 8.357844 1.091083 8.014964 7.074819 5.415144 6.817681 8.089298 9.164529 7.605797 8.936410 8.790805 9.801097 4.039838 7.161605 4.523403 6.853039 8.861142 8.826072 8.738166 0.000000 7.286435 2.026888 3.715659 7.163881 5.882253 7.678952 9.132754 6.876615 7.796124 9.354816 10.126992 6.129638 5.653547 4.380059 6.787593 6.932270 4.579794 5.930979 3.239920 8.368308 1.088011 9.517087 8.425579 6.875130 8.400712 9.172697 10.428116 8.875409 10.293120 9.941580 11.110740 5.273632 7.743298 3.924219 6.364446 8.857769 9.000936 8.555119 1.790498 0.000000 6.735818 2.092509 2.670113 6.253493 5.388849 6.758637 8.291526 6.219678 6.605690 8.765854 9.117588 5.445762 5.157418 4.029698 6.389338 6.728917 4.533406 5.902321 2.669103 8.197686 1.091201 8.690508 7.114092 5.604158 7.249824 8.602248 9.854724 8.457040 9.139083 8.919671 10.160907 5.061298 7.271606 4.100533 6.491032 8.512646 8.834547 8.574302 1.786885 1.791051 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6317,-2.0276,1.5657;3.2539,-2.136,.173;1.212,-2.1546,-.7683;-1.3565,.3748,-.76;-.7091,-.8669,1.0051;-2.5213,-.4334,-.344;-3.7279,.4583,.0674;-2.019,-1.2321,.8689;-2.8672,-1.4361,-1.4568;-3.3653,1.4164,1.2104;-4.3128,1.2347,-1.1173;-.3832,.0662,.0125;.9633,.6825,-.0337;2.158,-.0653,-.0746;1.0256,2.075,.018;2.2471,2.7573,.0336;3.3805,.6146,-.0414;3.424,2.0028,.0123;2.1329,-1.5416,-.2614;2.2845,4.2613,.0512;3.3495,-3.5644,-.0407;-4.4868,-.2418,.4358;-3.083,-.9106,-2.3874;-2.0258,-2.111,-1.6342;-3.7379,-2.03,-1.168;-2.6081,2.1388,.892;-4.2503,1.9767,1.5247;-2.9846,.8869,2.0888;-4.6953,.5745,-1.8986;-3.5631,1.8945,-1.5631;-5.1463,1.8558,-.7756;-.0714,-1.2498,1.6914;.0987,2.6351,.0628;4.3026,.0493,-.082;4.3849,2.5057,.0313;2.2246,4.653,-.9707;1.4408,4.6747,.609;3.2119,4.6322,.4933;2.5488,-4.0807,.4911;4.3195,-3.8498,.3609;3.2945,-3.7911,-1.1067; 0.4078793 0.2334863 0.1650737 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= 582 RedAO= T EigKep= 1.10D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 4.76D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.294993596631 -957.294993597 1 9.532001511361e+02 -5.665674601643e+03 2.038138022318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 12681 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 2.44D+02 7.24D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 4.58D+01 1.24D+00. 123 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 4.68D-01 1.01D-01. 123 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 2.25D-03 7.57D-03. 123 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 4.84D-06 2.87D-04. 102 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 8.44D-09 7.26D-06. 37 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 1.31D-11 2.72D-07. 3 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 2.00D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 757 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.335 13.480 330.116 11.475 -5.989 213.740 353.201 14.902 349.740 15.519 -10.187 242.464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36288.800S 2024-09-10T10:51:52.000 -19.17963 -19.12461 -19.11506 -14.36200 -14.30450 -10.31795 -10.28711 -10.26452 -10.22170 -10.21695 -10.21157 -10.20665 -10.20057 -10.19244 -10.18781 -10.18462 -10.17831 -10.16650 -10.16097 -10.15176 -10.15020 -1.12134 -1.06562 -1.03335 -1.00351 -0.88884 -0.88416 -0.81570 -0.80198 -0.77809 -0.74268 -0.74058 -0.69924 -0.68895 -0.67327 -0.63570 -0.62366 -0.61089 -0.59949 -0.58077 -0.55635 -0.54601 -0.51584 -0.50178 -0.49366 -0.48616 -0.48405 -0.46744 -0.46177 -0.45338 -0.44697 -0.44252 -0.43229 -0.42740 -0.42133 -0.41263 -0.40695 -0.39217 -0.39151 -0.38419 -0.38076 -0.37506 -0.37284 -0.36915 -0.36739 -0.35730 -0.35138 -0.33869 -0.33726 -0.32940 -0.32045 -0.31087 -0.29808 -0.27574 -0.26615 -0.25973 -0.25785 -0.06744 -0.03987 -0.01559 0.00293 0.01310 0.01507 0.02149 0.02493 0.02922 0.03011 0.03512 0.03547 0.04134 0.04844 0.04902 0.05191 0.05573 0.05839 0.06243 0.06869 0.07339 0.07724 0.07819 0.08382 0.08534 0.08836 0.09157 0.09570 0.09914 0.10101 0.10606 0.11232 0.11399 0.11952 0.12343 0.12562 0.12677 0.13405 0.13705 0.13920 0.14207 0.14634 0.14861 0.15027 0.15458 0.15803 0.16175 0.16433 0.16897 0.17123 0.17322 0.17556 0.18513 0.18538 0.19047 0.19209 0.19581 0.19840 0.20160 0.20355 0.20525 0.20925 0.21191 0.21768 0.21934 0.22330 0.22539 0.22725 0.23257 0.23635 0.23843 0.24125 0.24261 0.24710 0.25109 0.25273 0.25381 0.25536 0.25869 0.26713 0.26818 0.26949 0.27085 0.27499 0.27597 0.28089 0.28168 0.28660 0.28842 0.29254 0.29426 0.29917 0.30261 0.30502 0.30950 0.31277 0.31699 0.31875 0.32371 0.32900 0.33232 0.33531 0.33979 0.34371 0.34758 0.35217 0.35534 0.36155 0.36673 0.37077 0.37699 0.37765 0.39082 0.39471 0.39933 0.40322 0.40444 0.40872 0.41195 0.42014 0.42848 0.42952 0.43841 0.45321 0.45639 0.46981 0.47570 0.48509 0.49101 0.49656 0.50064 0.50825 0.51433 0.52529 0.52940 0.54093 0.54241 0.54803 0.55235 0.55698 0.56349 0.56663 0.57659 0.58163 0.59298 0.59750 0.60107 0.61001 0.61300 0.61851 0.63149 0.63770 0.64055 0.64890 0.65102 0.65242 0.65968 0.66080 0.66674 0.67480 0.67674 0.68724 0.69233 0.69456 0.70080 0.70261 0.70779 0.71009 0.71444 0.71742 0.71801 0.72284 0.72536 0.73375 0.74037 0.74726 0.75068 0.76008 0.76385 0.77072 0.77492 0.78359 0.79155 0.79474 0.80038 0.81769 0.83135 0.83562 0.83993 0.85035 0.85294 0.87066 0.88214 0.89323 0.89736 0.90445 0.92575 0.93356 0.93516 0.93690 0.96066 0.96368 0.97383 0.97734 0.97972 0.99485 1.00068 1.00784 1.01219 1.01909 1.03934 1.04265 1.05563 1.06799 1.07176 1.07444 1.08700 1.09317 1.10059 1.11553 1.13637 1.14218 1.15530 1.16443 1.17208 1.18395 1.19362 1.20329 1.20955 1.21363 1.23237 1.24371 1.25790 1.27064 1.27921 1.29743 1.30918 1.32299 1.33475 1.34136 1.35581 1.36459 1.37296 1.37735 1.38252 1.40200 1.40683 1.42480 1.44879 1.45257 1.46961 1.47383 1.48764 1.49007 1.49364 1.50069 1.50659 1.50984 1.52413 1.52859 1.53851 1.54884 1.55502 1.55634 1.56756 1.57030 1.57815 1.58194 1.58479 1.59288 1.60237 1.60683 1.61173 1.61722 1.62663 1.63549 1.65033 1.65465 1.66059 1.66842 1.67348 1.68142 1.68193 1.69726 1.70636 1.71041 1.71419 1.71817 1.72601 1.74994 1.75592 1.75993 1.77092 1.77568 1.78549 1.79331 1.80254 1.80478 1.83013 1.83456 1.83826 1.84553 1.85072 1.86259 1.87143 1.88168 1.89917 1.90604 1.91746 1.93358 1.93542 1.94753 1.96532 1.97693 1.98409 1.99380 1.99888 2.00951 2.02222 2.03065 2.05948 2.06408 2.06715 2.08718 2.09388 2.09801 2.11112 2.12024 2.12910 2.14482 2.16592 2.17471 2.19353 2.19517 2.22330 2.22920 2.23591 2.24534 2.28135 2.29034 2.30867 2.31980 2.33841 2.34120 2.36583 2.38529 2.38960 2.40576 2.41136 2.41985 2.43416 2.43941 2.45047 2.47123 2.48655 2.50158 2.51455 2.52256 2.52788 2.53072 2.53936 2.54562 2.55247 2.56587 2.57159 2.57697 2.58172 2.59654 2.60421 2.61592 2.62219 2.62854 2.63915 2.64474 2.65548 2.66575 2.67040 2.69228 2.70251 2.70866 2.71857 2.72478 2.73355 2.73876 2.74919 2.76042 2.77472 2.78891 2.81077 2.81755 2.82377 2.83678 2.83873 2.84578 2.85400 2.86904 2.87625 2.89026 2.89563 2.90246 2.90859 2.91237 2.91561 2.93611 2.95109 2.95847 2.96924 3.00130 3.01454 3.02387 3.03308 3.04475 3.04930 3.07022 3.09352 3.10556 3.11302 3.14499 3.16249 3.16837 3.21081 3.22456 3.22951 3.23643 3.24991 3.32398 3.34976 3.35855 3.37175 3.38698 3.40446 3.43860 3.49226 3.52280 3.54266 3.55771 3.58973 3.61861 3.64513 3.66840 3.68649 3.74844 3.78345 3.79535 3.80266 3.81106 3.81360 3.82270 3.82976 3.83643 3.85030 3.85716 3.86301 3.96654 3.98151 4.04216 4.05040 4.06396 4.10408 4.11739 4.18455 4.20346 4.25511 4.30246 4.32550 4.35085 4.38469 4.58045 4.79625 4.84901 4.89543 5.01436 5.09561 5.12113 5.18390 5.26777 5.28276 5.35957 5.64114 5.80091 5.87947 23.58966 23.79761 23.84297 23.84875 23.89882 23.91554 23.92244 23.93028 23.95168 23.97299 23.98170 23.99439 24.01581 24.04954 24.09043 24.16748 35.58172 35.73441 49.89339 50.01884 50.05299 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 O O O N N 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 H -0.478231 -0.116804 -0.278853 0.010313 -0.097077 0.577727 -0.054060 0.019919 -0.352259 -0.463975 -0.692472 -0.661706 0.642349 0.366386 0.036576 -0.037499 -0.094224 -0.774166 -0.438255 -0.476479 -0.206393 0.170415 0.175686 0.173942 0.177156 0.154028 0.157992 0.149833 0.156122 0.159120 0.153581 0.366532 0.174287 0.172700 0.162096 0.193629 0.165559 0.162207 0.181276 0.179201 0.183820 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.478231 -0.116804 -0.278853 0.010313 0.269455 0.577727 0.116355 0.019919 0.174525 -0.002122 -0.223648 -0.661706 0.642349 0.366386 0.210863 -0.037499 0.078476 -0.612070 -0.438255 0.044915 0.337904 -0.00000 2.57454796e+00 1.37557822e+00 2.63134923e-01 3.32335086e+02 1.34803816e+01 3.30116435e+02 1.14754737e+01 -5.98871583e+00 2.13740186e+02 -28.2445 -9.9302 -3.9492 -0.0010 -0.0004 0.0007 6.9329 19.9780 37.0822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.0977 19.7429 36.7995 49.6774 67.5136 73.6968 88.7822 97.1122 131.1820 166.1476 172.9684 185.7201 209.5078 216.7974 227.1449 236.7961 245.9663 247.8246 285.7720 300.2133 317.2086 330.3663 349.2125 355.2751 378.7394 392.9462 436.1361 448.0694 508.3964 534.0458 542.9803 583.3997 601.0789 614.4749 651.6314 682.7171 713.3544 732.7919 750.1399 772.3105 801.0195 818.5689 848.3631 857.6590 873.9204 918.9629 930.7226 940.2979 955.2263 963.4457 973.6163 984.8014 995.3074 1025.6394 1059.1851 1064.2039 1083.1106 1099.4151 1120.8525 1137.2211 1169.8126 1171.8842 1180.0391 1191.5139 1212.1469 1214.0843 1225.3630 1277.2184 1281.8575 1289.7154 1318.5562 1332.8316 1348.5332 1353.5561 1400.1090 1405.2595 1406.4256 1407.9748 1416.8657 1444.0845 1471.3506 1476.1965 1477.0049 1477.0505 1477.8560 1480.9353 1481.9498 1482.9627 1493.9241 1495.5872 1507.2780 1522.3904 1597.9979 1639.5614 1673.0729 1712.4944 1734.4708 3021.8947 3022.6033 3023.0373 3027.6392 3036.9876 3051.6949 3080.0283 3084.2086 3085.7886 3089.9759 3099.5680 3104.9287 3108.7359 3126.6733 3131.2506 3162.1139 3173.1158 3183.4773 3206.6623 3604.2711 1.0150 4.4580 4.7118 3.5418 3.0280 3.6458 5.0466 4.3847 3.0999 4.2299 2.3650 1.5181 1.8760 2.2273 3.1038 1.3317 1.2296 2.9662 4.1632 2.8830 4.4416 3.0386 3.9659 2.8352 3.8651 3.0671 3.1448 2.7925 2.6805 4.6488 1.3945 4.0390 4.2812 5.2112 3.9661 7.4502 5.0109 4.9685 5.5572 6.8131 3.0649 5.1745 4.4438 1.7972 2.6084 1.5591 2.3199 1.1794 2.2170 5.1409 1.4712 3.0984 1.3909 1.4765 1.5845 1.7204 3.2316 2.5749 2.7685 2.7146 1.8857 1.3632 1.7137 2.0685 1.8182 2.1217 2.7169 2.6510 3.4846 4.0646 1.7369 7.4767 1.3881 1.3738 1.2438 1.2414 1.8358 1.3610 1.2184 2.3434 1.1860 1.1128 1.0749 1.0509 1.2175 1.0528 1.0491 1.0473 1.0450 1.0581 1.0477 2.9089 6.2024 5.9117 10.5470 11.4878 10.5461 1.0368 1.0409 1.0817 1.0362 1.0355 1.0296 1.0951 1.1020 1.1019 1.1015 1.1021 1.1030 1.1037 1.1021 1.1085 1.1071 1.0906 1.0916 1.0932 1.0813 0.0005 0.0010 0.0038 0.0051 0.0081 0.0117 0.0234 0.0244 0.0314 0.0688 0.0417 0.0309 0.0485 0.0617 0.0944 0.0440 0.0438 0.1073 0.2003 0.1531 0.2633 0.1954 0.2850 0.2108 0.3267 0.2790 0.3524 0.3303 0.4082 0.7812 0.2422 0.8099 0.9113 1.1593 0.9923 2.0460 1.5024 1.5719 1.8424 2.3943 1.1587 2.0428 1.8844 0.7789 1.1737 0.7757 1.1840 0.6144 1.1919 2.8115 0.8217 1.7705 0.8118 0.9151 1.0473 1.1479 2.2337 1.8337 2.0493 2.0685 1.5204 1.1030 1.4060 1.7302 1.5740 1.8426 2.4036 2.5480 3.3735 3.9834 1.7792 7.8255 1.4873 1.4829 1.4365 1.4444 2.1395 1.5897 1.4411 2.8793 1.5128 1.4287 1.3815 1.3508 1.5666 1.3604 1.3574 1.3570 1.3742 1.3944 1.4024 3.9722 9.3317 9.3630 17.3944 19.8493 18.6929 5.5782 5.6031 5.8242 5.5961 5.6273 5.6493 6.1207 6.1763 6.1821 6.1967 6.2384 6.2649 6.2845 6.3480 6.4038 6.5221 6.4697 6.5179 6.6233 8.2760 0.6474 1.2155 1.2971 1.7256 1.0951 0.3345 3.2629 0.4854 3.4205 2.1904 3.8411 1.9919 5.4139 1.4257 10.4833 0.0224 0.6940 3.1419 13.2683 0.4619 16.6203 2.0903 11.7645 1.1536 11.5558 8.9865 3.0885 7.3651 31.0515 9.0417 146.1256 8.1058 4.4555 11.2539 18.1298 9.5383 13.7234 8.3404 14.3582 14.8281 41.0367 19.2241 17.1298 19.8933 2.8344 8.3557 24.6919 1.7309 9.1591 14.0458 0.1634 4.8214 2.9246 5.5148 20.2872 34.9603 123.4911 65.5049 84.5659 145.6771 56.6756 10.2135 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40 41 8 8 8 7 7 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 1 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 288.14739 0.99981 -0.01761 0.00849 0.01753 0.9998 0.00936 -0.00865 -0.00921 0.99992 asymmetric 1 0.01958 0.01121 0.00792 0.40788 0.23349 0.16507 884523.3 28.41 52.95 71.47 97.14 106.03 127.74 139.72 188.74 239.05 248.86 267.21 301.44 311.92 326.81 340.70 353.89 356.56 411.16 431.94 456.39 475.32 502.44 511.16 544.92 565.36 627.50 644.67 731.47 768.37 781.23 839.38 864.82 884.09 937.55 982.28 1026.36 1054.32 1079.28 1111.18 1152.49 1177.74 1220.61 1233.98 1257.38 1322.18 1339.10 1352.88 1374.36 1386.18 1400.82 1416.91 1432.03 1475.67 1523.93 1531.15 1558.35 1581.81 1612.66 1636.21 1683.10 1686.08 1697.81 1714.32 1744.01 1746.80 1763.02 1837.63 1844.31 1855.61 1897.11 1917.65 1940.24 1947.47 2014.44 2021.86 2023.53 2025.76 2038.55 2077.72 2116.95 2123.92 2125.08 2125.15 2126.31 2130.74 2132.20 2133.65 2149.42 2151.82 2168.64 2190.38 2299.16 2358.96 2407.18 2463.90 2495.52 4347.83 4348.85 4349.48 4356.10 4369.55 4390.71 4431.47 4437.49 4439.76 4445.79 4459.59 4467.30 4472.78 4498.59 4505.17 4549.58 4565.41 4580.31 4613.67 5185.74 0.336897 0.357445 0.358389 0.287001 -956.958096 -956.937548 -956.936604 -957.007992 224.300 77.663 150.249 0.000 0.000 0.000 0.889 2.981 42.873 0.889 2.981 34.280 222.523 71.701 73.097 1 0.593 1.986 6.660 2 0.594 1.982 5.424 3 0.595 1.978 4.830 4 0.598 1.970 4.225 5 0.599 1.966 4.052 6 0.602 1.957 3.687 7 0.603 1.951 3.511 8 0.612 1.922 2.929 9 0.624 1.884 2.479 10 0.626 1.876 2.403 11 0.632 1.859 2.270 12 0.642 1.826 2.048 13 0.646 1.815 1.986 14 0.651 1.800 1.901 15 0.656 1.784 1.827 16 0.660 1.769 1.759 17 0.661 1.766 1.746 18 0.684 1.700 1.499 19 0.693 1.673 1.416 20 0.704 1.641 1.324 21 0.713 1.615 1.258 22 0.726 1.577 1.170 23 0.731 1.564 1.143 24 0.749 1.515 1.044 25 0.760 1.485 0.989 26 0.797 1.391 0.839 27 0.807 1.365 0.802 28 0.864 1.231 0.637 29 0.889 1.175 0.578 30 0.898 1.155 0.559 31 0.940 1.067 0.479 32 0.959 1.030 0.448 33 0.974 1.001 0.425 0.892282e+23 22.950502 52.845484 0.670492e+08 7.826394 18.020937 0.100000e+01 0.000000 0.000000 0.192254e+09 8.283876 19.074329 0.692201e+07 6.840232 15.750217 Optimization CONF51 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5438 3.4964 0.6688 7.4494 -111.1080 -113.3391 -132.5983 -10.4798 6.9919 4.7764 7.9072 5.6760 -13.5832 -10.4798 6.9919 4.7764 81.2467 -0.0534 1.1488 95.1426 6.3680 -29.9421 13.4774 -5.3774 -5.7781 -25.4263 -5160.3684 -2729.1451 -627.6442 -154.2997 41.0614 -157.1738 12.1001 17.0423 9.1642 -1242.3774 -1085.0340 -639.6636 83.9344 41.3542 -49.6916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -957.2949936 4.58E-9 3.289E-5 0.3368971 0.3574451 -956.9375485 -956.9366043 -957.0079924 3.2823259,3.9465499,-7.2288759,-9.1401281,3.7246031,6.3874359 C01 [X(C16H20N2O3)] 2.7353803 0.8623421 0.6031694 -1.3150457 -0.6573319 0.3012444 -0.7720753 -1.4306438 0.4770393 0.3941395 0.505898 -0.7907054 -1.1112763 0.8062169 -0.0911611 0.6547756 -1.9533475 -0.2498384 -0.1824869 -0.1161412 -0.4942425 -1.4206982 -0.1592954 -0.4674942 -0.17746 -1.1194853 -0.3465546 -0.4974474 -0.2548695 -0.8307359 -1.1369424 0.0974885 -0.1815765 0.0082799 -0.8001248 0.1518796 -0.1631772 0.1430872 -0.7330427 -1.7695123 -0.8342976 0.2910916 -0.1238897 -0.8887216 0.3972023 -0.2661074 0.2159302 -0.5387203 0.4072168 0.1621834 -0.0872934 0.2472374 0.0318701 0.1883748 -0.0117333 0.2473994 0.0389082 0.238138 -0.133121 0.0118155 -0.2125591 0.2505492 -0.0389162 -0.0463882 0.0581212 0.1850404 2.2286114 1.1262513 -0.3754 0.6385047 1.3639365 -0.6413389 -0.0407528 -0.5787036 0.6508088 0.0479933 0.0261195 0.0226628 -0.0049218 0.0351155 0.0114762 0.0948958 -0.0711317 0.0870933 0.0600342 0.0541648 -0.0231722 0.0429632 0.0465857 -0.0361464 -0.0529228 -0.0479607 -0.0500217 0.0738495 0.0874078 -0.0398199 0.0544143 0.0193698 0.0373069 0.0267906 0.0054558 0.0263457 1.4629348 0.2649556 0.0880567 0.3073758 1.1945995 -0.6228718 -0.0375698 -0.582635 0.7686321 -0.1033228 -0.2518536 -0.0789477 0.00512 0.3038519 0.153022 0.0077437 0.0438425 -0.0432981 -0.0142307 -0.0724817 -0.0537593 -0.1989347 -0.9203744 -0.2935428 -0.0086778 -0.2216309 -0.1573514 -0.1923252 -0.3868602 -0.1386493 -0.1373507 -0.3304951 -0.0705934 -0.0703881 -0.0933291 -0.1585401 0.1271424 0.209048 0.0714974 0.0974303 0.723225 0.1954909 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268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9623,-1.9319,.9723;2.8873,-2.5158,-.4536;.8934,-1.9809,-1.3448;-1.2864,.798,-.6232;-.8774,-.9559,.7307;-2.5669,.0862,-.4319;-3.6457,.9991,.2184;-2.2212,-1.0756,.5127;-3.0183,-.5162,-1.7724;-3.1852,1.5483,1.5756;-4.0773,2.144,-.7044;-.3913,.1532,.0267;1.0302,.556,.1372;2.1065,-.3187,-.1173;1.2892,1.8578,.5657;2.5946,2.3248,.7548;3.4121,.141,.0881;3.6517,1.441,.5175;1.8765,-1.6691,-.6989;2.8459,3.7457,1.181;2.7843,-3.8311,-1.0492;-4.5078,.3438,.3895;-3.1283,.2673,-2.5225;-2.2769,-1.2329,-2.1349;-3.9733,-1.0326,-1.6479;-2.3232,2.2115,1.4587;-3.9902,2.1254,2.0391;-2.911,.751,2.2729;-4.5261,1.7831,-1.6323;-3.2277,2.7832,-.9608;-4.8236,2.7639,-.1985;-.3222,-1.5991,1.2806;.4509,2.5138,.7702;4.2447,-.5203,-.1138;4.6735,1.7744,.6635;2.8738,4.4039,.305;2.0533,4.111,1.8384;3.8028,3.8437,1.6985;1.9022,-4.3497,-.6705;3.691,-4.3528,-.7499;2.7302,-3.75,-2.136; Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9623,-1.9319,.9723;2.8873,-2.5158,-.4536;.8934,-1.9809,-1.3448;-1.2864,.798,-.6232;-.8774,-.9559,.7307;-2.5669,.0862,-.4319;-3.6457,.9991,.2184;-2.2212,-1.0756,.5127;-3.0183,-.5162,-1.7724;-3.1852,1.5483,1.5756;-4.0773,2.144,-.7044;-.3913,.1532,.0267;1.0302,.556,.1372;2.1065,-.3187,-.1173;1.2892,1.8578,.5657;2.5946,2.3248,.7548;3.4121,.141,.0881;3.6517,1.441,.5175;1.8765,-1.6691,-.6989;2.8459,3.7457,1.181;2.7843,-3.8311,-1.0492;-4.5078,.3438,.3895;-3.1283,.2673,-2.5225;-2.2769,-1.2329,-2.1349;-3.9733,-1.0326,-1.6479;-2.3232,2.2115,1.4587;-3.9902,2.1254,2.0391;-2.911,.751,2.2729;-4.5261,1.7831,-1.6323;-3.2277,2.7832,-.9608;-4.8236,2.7639,-.1985;-.3222,-1.5991,1.2806;.4509,2.5138,.7702;4.2447,-.5203,-.1138;4.6735,1.7744,.6635;2.8738,4.4039,.305;2.0533,4.111,1.8384;3.8028,3.8437,1.6985;1.9022,-4.3497,-.6705;3.691,-4.3528,-.7499;2.7302,-3.75,-2.136; 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 CONF51 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 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 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 916 603 77 77 1717.0825580381 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441396271 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.049140 0.000000 4.498613 2.248580 0.000000 3.578581 5.331998 3.604818 0.000000 2.314698 4.243691 2.914440 2.253059 0.000000 2.490139 6.043119 4.132769 1.477442 2.300437 0.000000 3.102581 7.448947 5.650455 2.512967 3.427537 1.555711 0.000000 1.222200 5.394902 3.737719 2.382040 1.366628 1.536700 2.533774 0.000000 3.088796 6.372931 4.198779 2.459045 3.322974 1.537296 2.579288 2.483910 0.000000 3.539142 7.583549 6.133450 3.000506 3.508682 2.559392 1.534867 2.990621 3.936863 0.000000 4.546109 8.383454 6.490968 3.099544 4.680580 2.567112 1.532496 3.910460 3.055864 2.519727 0.000000 3.442656 4.254867 2.843593 1.280326 1.400722 2.224404 3.368003 2.257121 3.253555 3.485867 4.252512 0.000000 4.777764 3.637799 2.941244 2.450252 2.505365 3.672059 4.697619 3.657133 4.602885 4.563288 5.414505 1.481627 0.000000 5.429754 2.355858 2.396158 3.607636 3.166795 4.701459 5.910797 4.438319 5.389075 5.861199 6.681983 2.546090 1.410019 0.000000 5.709811 4.766714 4.306102 3.028252 3.554983 4.359257 5.021071 4.574929 5.445762 4.597339 5.522107 2.453590 1.394787 2.423150 0.000000 7.003254 4.997696 5.083446 4.392307 4.776807 5.749851 6.402112 5.900232 6.779528 5.889205 6.831987 3.763171 2.440762 2.826053 1.399291 0.000000 6.760989 2.761762 3.591580 4.797228 4.473850 6.001781 7.110958 5.778736 6.726268 6.907749 7.792965 3.803891 2.418202 1.399262 2.771692 2.425194 0.000000 7.438311 4.145322 4.773494 5.108820 5.128673 6.434927 7.316942 6.389387 7.318685 6.919142 7.856511 4.271469 2.792870 2.426345 2.399535 1.398148 1.389919 0.000000 5.126001 1.341204 1.216901 4.012045 3.183769 4.784987 6.201278 4.314094 5.142048 6.414534 7.070175 2.998412 2.523163 1.488269 3.792566 4.310476 2.500785 3.782081 0.000000 8.124862 6.471469 6.556390 5.387051 6.014166 6.729939 7.114194 7.026121 7.827808 6.431026 7.351922 4.971699 3.815821 4.330290 2.523125 1.504606 3.809048 2.530049 5.813282 0.000000 6.380962 1.447537 2.661970 6.179064 4.984257 6.660434 8.141424 5.923468 6.721771 8.453556 9.105051 5.207395 4.871413 3.696609 6.099757 6.417557 4.179120 5.567955 2.370849 7.898442 0.000000 2.811928 7.973413 6.130606 3.407147 3.871075 2.123206 1.096240 2.694092 2.762502 2.146413 2.149973 4.136792 5.547796 6.666652 5.993959 7.382506 7.928146 8.233922 6.781974 8.140991 8.524882 0.000000 4.132575 6.943641 4.755606 2.698429 4.140813 2.172230 2.883736 3.440767 1.090294 4.294071 2.779934 3.741985 4.944781 5.790683 5.619646 6.908345 7.043258 7.522483 5.667747 7.842579 7.343497 3.223115 0.000000 3.257798 5.580507 3.351811 2.718651 3.201135 2.173553 3.520481 2.652894 1.093119 4.725319 4.085512 3.185822 4.393183 4.911347 5.437178 6.688753 6.260507 7.023823 4.416238 7.875625 5.791829 3.719585 1.768036 0.000000 2.949009 7.120065 4.967537 3.408885 3.904960 2.169860 2.778145 2.782121 1.092833 4.203980 3.315341 4.128116 5.544908 6.310096 6.399085 7.757754 7.676931 8.303575 5.960410 8.794133 7.338680 2.516122 1.780132 1.776297 0.000000 4.220545 7.290679 5.981867 2.721632 3.557078 2.855023 2.181184 3.422031 4.285241 1.093882 2.785748 3.165355 3.966445 5.339280 3.737861 4.969208 6.249698 6.097466 6.111652 5.399082 8.299964 3.066621 4.503153 4.978038 4.785233 0.000000 4.319268 8.663408 7.222335 4.019981 4.571188 3.505754 2.168456 3.962994 4.738102 1.093564 2.744931 4.570708 5.593318 6.913281 5.487655 6.711872 7.908092 7.821952 7.504229 7.077722 9.534739 2.482594 5.000384 5.624624 4.854600 1.767285 0.000000 2.982012 7.192160 5.918202 3.320971 3.070473 2.806543 2.195959 2.628827 4.240457 1.094062 3.487761 3.428118 4.486968 5.659771 4.667027 5.923973 6.717675 6.828424 6.132668 6.580444 8.029280 2.502553 4.824666 4.875185 4.436521 1.772416 1.762952 0.000000 4.799050 8.650376 6.604665 3.533310 5.137997 2.856401 2.194306 4.252730 2.753120 3.484843 1.092132 4.743963 5.959028 7.120718 6.217233 7.529682 8.286782 8.462594 7.333651 8.130988 9.235884 2.481849 2.245858 3.795791 2.869465 3.819807 3.726101 4.350214 0.000000 5.102902 8.107411 6.310930 2.797064 4.729245 2.826737 2.179100 4.251393 3.404178 2.821373 1.093744 3.992090 4.929096 6.227916 4.856758 6.087045 7.222704 7.163291 6.778240 6.511662 8.938740 3.068002 2.962873 4.290946 3.948234 2.645534 3.164432 3.832315 1.771203 0.000000 5.185113 9.348696 7.517374 4.068966 5.502032 3.509590 2.162325 4.692487 4.061357 2.703592 1.094133 5.148892 6.265356 7.585183 6.226589 7.492064 8.647968 8.607747 8.049408 7.854162 10.104321 2.510424 3.808908 5.119553 4.151711 3.050149 2.471661 3.717128 1.762457 1.768724 0.000000 2.678753 3.761505 2.918239 3.209378 1.012105 3.288084 4.350232 2.114204 4.214522 4.264962 5.661384 2.155883 2.789411 3.080936 3.880457 4.917441 4.288926 5.061318 2.959358 6.213991 4.478854 4.699758 5.081487 3.952312 4.714652 4.307731 5.282163 3.634547 6.131650 5.715788 6.440927 0.000000 5.608416 5.721045 4.987103 2.811341 3.715393 4.055279 4.402382 4.482123 5.261188 3.847311 4.776547 2.614227 2.137583 3.398742 1.083877 2.152098 3.855365 3.385266 4.656957 2.724433 7.000874 5.426032 5.357123 5.469763 6.164209 2.874166 4.635124 4.082617 5.574605 4.074372 5.368501 4.215907 0.000000 7.423778 2.437180 3.857464 5.708829 5.209447 6.845929 8.042239 6.519837 7.449965 7.895334 8.758002 4.686779 3.399127 2.147661 3.853870 3.401713 1.082288 2.144043 2.696390 4.672462 3.737515 8.809382 7.796369 6.864708 8.375689 7.285093 8.913368 7.649637 9.194484 8.213823 9.645026 4.895370 4.937605 0.000000 8.493394 4.779567 5.694332 6.174981 6.186403 7.514930 8.367177 7.462058 8.387174 7.914714 8.864814 5.355983 3.877535 3.402981 3.386832 2.152492 2.142534 1.084706 4.640866 2.737539 6.158261 9.296134 8.561004 8.073680 9.380332 7.055324 8.779303 7.820689 9.481800 8.129283 9.587363 6.059614 4.288233 2.460446 0.000000 8.639829 6.961120 6.885446 5.583134 6.555840 6.984743 7.355560 7.485041 7.952279 6.817606 7.378590 5.367134 4.270018 4.803065 3.010200 2.145403 4.302170 3.070611 6.235671 1.096052 8.346035 8.424877 7.818612 8.016018 8.958349 5.757240 7.437284 7.118967 8.085793 6.438669 7.886230 6.870350 3.107945 5.128560 3.206503 0.000000 7.900760 7.061353 6.970585 5.309310 5.957223 6.534470 6.692298 6.850434 7.756831 5.837611 6.922314 4.992185 4.071677 4.842432 2.698203 2.158171 4.546472 3.380588 6.314954 1.092593 8.482262 7.703126 7.787129 7.943233 8.656232 4.785955 6.364487 6.010176 7.794406 6.122610 7.297573 6.209592 2.501950 5.482870 3.702110 1.763560 0.000000 8.924747 6.775887 7.186967 6.369213 6.773222 7.696156 8.109452 7.867248 8.808092 7.356350 8.411819 5.831389 4.575353 4.847654 3.397852 2.158113 4.056599 2.681497 6.312646 1.092264 8.215198 9.111990 8.868327 8.799445 9.769592 6.344221 7.987480 7.414177 9.203854 7.591028 8.898259 6.842115 3.723690 4.745954 2.472108 1.765940 1.775346 0.000000 5.675171 2.092997 2.661462 6.055414 4.605129 6.301307 7.757500 5.396488 6.334155 8.106341 8.827400 5.101220 5.047577 4.073897 6.358998 6.859960 4.798049 6.164759 2.680827 8.357844 1.091083 8.014964 7.074819 5.415144 6.817681 8.089298 9.164529 7.605797 8.936410 8.790805 9.801097 4.039838 7.161605 4.523403 6.853039 8.861142 8.826072 8.738166 0.000000 7.286435 2.026888 3.715659 7.163881 5.882253 7.678952 9.132754 6.876615 7.796124 9.354816 10.126992 6.129638 5.653547 4.380059 6.787593 6.932270 4.579794 5.930979 3.239920 8.368308 1.088011 9.517087 8.425579 6.875130 8.400712 9.172697 10.428116 8.875409 10.293120 9.941580 11.110740 5.273632 7.743298 3.924219 6.364446 8.857769 9.000936 8.555119 1.790498 0.000000 6.735818 2.092509 2.670113 6.253493 5.388849 6.758637 8.291526 6.219678 6.605690 8.765854 9.117588 5.445762 5.157418 4.029698 6.389338 6.728917 4.533406 5.902321 2.669103 8.197686 1.091201 8.690508 7.114092 5.604158 7.249824 8.602248 9.854724 8.457040 9.139083 8.919671 10.160907 5.061298 7.271606 4.100533 6.491032 8.512646 8.834547 8.574302 1.786885 1.791051 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6317,-2.0276,1.5657;3.2539,-2.136,.173;1.212,-2.1546,-.7683;-1.3565,.3748,-.76;-.7091,-.8669,1.0051;-2.5213,-.4334,-.344;-3.7279,.4583,.0674;-2.019,-1.2321,.8689;-2.8672,-1.4361,-1.4568;-3.3653,1.4164,1.2104;-4.3128,1.2347,-1.1173;-.3832,.0662,.0125;.9633,.6825,-.0337;2.158,-.0653,-.0746;1.0256,2.075,.018;2.2471,2.7573,.0336;3.3805,.6146,-.0414;3.424,2.0028,.0123;2.1329,-1.5416,-.2614;2.2845,4.2613,.0512;3.3495,-3.5644,-.0407;-4.4868,-.2418,.4358;-3.083,-.9106,-2.3874;-2.0258,-2.111,-1.6342;-3.7379,-2.03,-1.168;-2.6081,2.1388,.892;-4.2503,1.9767,1.5247;-2.9846,.8869,2.0888;-4.6953,.5745,-1.8986;-3.5631,1.8945,-1.5631;-5.1463,1.8558,-.7756;-.0714,-1.2498,1.6914;.0987,2.6351,.0628;4.3026,.0493,-.082;4.3849,2.5057,.0313;2.2246,4.653,-.9707;1.4408,4.6747,.609;3.2119,4.6322,.4933;2.5488,-4.0807,.4911;4.3195,-3.8498,.3609;3.2945,-3.7911,-1.1067; 0.4078793 0.2334863 0.1650737 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= 582 RedAO= T EigKep= 1.10D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 4.76D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.294993596645 -957.294993596760 -0.000000000116 -957.294993596760 0.000000000000 -957.294993597 3 9.532001519443e+02 -5.665674602364e+03 2.038138022231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 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. PT669.200S 2024-09-10T10:53:17.000 -19.17963 -19.12461 -19.11506 -14.36200 -14.30450 -10.31795 -10.28711 -10.26452 -10.22170 -10.21695 -10.21157 -10.20665 -10.20057 -10.19244 -10.18781 -10.18462 -10.17831 -10.16650 -10.16097 -10.15176 -10.15020 -1.12134 -1.06562 -1.03335 -1.00351 -0.88884 -0.88416 -0.81570 -0.80198 -0.77809 -0.74268 -0.74058 -0.69924 -0.68895 -0.67327 -0.63570 -0.62366 -0.61089 -0.59949 -0.58077 -0.55635 -0.54601 -0.51584 -0.50178 -0.49366 -0.48616 -0.48405 -0.46744 -0.46177 -0.45338 -0.44697 -0.44252 -0.43229 -0.42740 -0.42133 -0.41263 -0.40695 -0.39217 -0.39151 -0.38419 -0.38076 -0.37506 -0.37284 -0.36915 -0.36739 -0.35730 -0.35138 -0.33869 -0.33726 -0.32940 -0.32045 -0.31087 -0.29808 -0.27574 -0.26615 -0.25973 -0.25785 -0.06744 -0.03987 -0.01559 0.00293 0.01310 0.01507 0.02149 0.02493 0.02922 0.03011 0.03512 0.03547 0.04134 0.04844 0.04902 0.05191 0.05573 0.05839 0.06243 0.06869 0.07339 0.07724 0.07819 0.08382 0.08534 0.08836 0.09157 0.09570 0.09914 0.10101 0.10606 0.11232 0.11399 0.11952 0.12343 0.12562 0.12677 0.13405 0.13705 0.13920 0.14207 0.14634 0.14861 0.15027 0.15458 0.15803 0.16175 0.16433 0.16897 0.17123 0.17322 0.17556 0.18513 0.18538 0.19047 0.19209 0.19581 0.19840 0.20160 0.20355 0.20525 0.20925 0.21191 0.21768 0.21934 0.22330 0.22539 0.22725 0.23257 0.23635 0.23843 0.24125 0.24261 0.24710 0.25109 0.25273 0.25381 0.25536 0.25869 0.26713 0.26818 0.26949 0.27085 0.27499 0.27597 0.28089 0.28168 0.28660 0.28842 0.29254 0.29426 0.29917 0.30261 0.30502 0.30950 0.31277 0.31699 0.31875 0.32371 0.32900 0.33232 0.33531 0.33979 0.34371 0.34758 0.35217 0.35534 0.36155 0.36673 0.37077 0.37699 0.37765 0.39082 0.39471 0.39933 0.40322 0.40444 0.40872 0.41195 0.42014 0.42848 0.42952 0.43841 0.45321 0.45639 0.46981 0.47570 0.48509 0.49101 0.49656 0.50064 0.50825 0.51433 0.52529 0.52940 0.54093 0.54241 0.54803 0.55235 0.55698 0.56349 0.56663 0.57659 0.58163 0.59298 0.59750 0.60107 0.61001 0.61300 0.61851 0.63149 0.63770 0.64055 0.64890 0.65102 0.65242 0.65968 0.66080 0.66674 0.67480 0.67674 0.68724 0.69233 0.69456 0.70080 0.70261 0.70779 0.71009 0.71444 0.71742 0.71801 0.72284 0.72536 0.73375 0.74037 0.74726 0.75068 0.76008 0.76385 0.77072 0.77492 0.78359 0.79155 0.79474 0.80038 0.81769 0.83135 0.83562 0.83993 0.85035 0.85294 0.87066 0.88214 0.89323 0.89736 0.90445 0.92575 0.93356 0.93516 0.93690 0.96066 0.96368 0.97383 0.97734 0.97972 0.99485 1.00068 1.00784 1.01219 1.01909 1.03934 1.04265 1.05563 1.06799 1.07176 1.07444 1.08700 1.09317 1.10059 1.11553 1.13637 1.14218 1.15530 1.16443 1.17208 1.18395 1.19362 1.20329 1.20955 1.21363 1.23237 1.24371 1.25790 1.27064 1.27921 1.29743 1.30918 1.32299 1.33475 1.34136 1.35581 1.36459 1.37296 1.37735 1.38252 1.40200 1.40683 1.42480 1.44879 1.45257 1.46961 1.47383 1.48764 1.49007 1.49364 1.50069 1.50659 1.50984 1.52413 1.52859 1.53851 1.54884 1.55502 1.55634 1.56756 1.57030 1.57815 1.58194 1.58479 1.59288 1.60237 1.60683 1.61173 1.61722 1.62663 1.63549 1.65033 1.65465 1.66059 1.66842 1.67348 1.68142 1.68193 1.69726 1.70636 1.71041 1.71419 1.71817 1.72601 1.74994 1.75592 1.75993 1.77092 1.77568 1.78549 1.79331 1.80254 1.80478 1.83013 1.83456 1.83826 1.84553 1.85072 1.86259 1.87143 1.88168 1.89917 1.90604 1.91746 1.93358 1.93542 1.94753 1.96532 1.97693 1.98409 1.99380 1.99888 2.00951 2.02222 2.03065 2.05948 2.06408 2.06715 2.08718 2.09388 2.09801 2.11112 2.12024 2.12910 2.14482 2.16592 2.17471 2.19353 2.19517 2.22330 2.22920 2.23591 2.24534 2.28135 2.29034 2.30867 2.31980 2.33841 2.34120 2.36583 2.38529 2.38960 2.40576 2.41136 2.41985 2.43416 2.43941 2.45047 2.47123 2.48655 2.50158 2.51455 2.52256 2.52788 2.53072 2.53936 2.54562 2.55247 2.56587 2.57159 2.57697 2.58172 2.59654 2.60421 2.61592 2.62219 2.62854 2.63915 2.64474 2.65548 2.66575 2.67040 2.69228 2.70251 2.70866 2.71857 2.72478 2.73355 2.73876 2.74919 2.76042 2.77472 2.78891 2.81077 2.81755 2.82377 2.83678 2.83873 2.84578 2.85400 2.86904 2.87625 2.89026 2.89563 2.90246 2.90859 2.91237 2.91561 2.93611 2.95109 2.95847 2.96924 3.00130 3.01454 3.02387 3.03308 3.04475 3.04930 3.07022 3.09352 3.10556 3.11302 3.14499 3.16249 3.16837 3.21081 3.22456 3.22951 3.23643 3.24991 3.32398 3.34976 3.35855 3.37175 3.38698 3.40446 3.43860 3.49226 3.52280 3.54266 3.55771 3.58973 3.61861 3.64513 3.66840 3.68649 3.74844 3.78345 3.79535 3.80266 3.81106 3.81360 3.82270 3.82976 3.83643 3.85030 3.85716 3.86301 3.96654 3.98151 4.04216 4.05040 4.06396 4.10408 4.11739 4.18455 4.20346 4.25511 4.30246 4.32550 4.35085 4.38469 4.58045 4.79625 4.84901 4.89543 5.01436 5.09561 5.12113 5.18390 5.26777 5.28276 5.35957 5.64114 5.80091 5.87947 23.58966 23.79761 23.84297 23.84875 23.89882 23.91554 23.92244 23.93028 23.95168 23.97299 23.98170 23.99439 24.01581 24.04954 24.09043 24.16748 35.58172 35.73441 49.89339 50.01884 50.05299 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 O O O N N 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 H -0.478231 -0.116804 -0.278853 0.010313 -0.097077 0.577727 -0.054060 0.019920 -0.352259 -0.463975 -0.692472 -0.661706 0.642349 0.366386 0.036576 -0.037499 -0.094224 -0.774166 -0.438255 -0.476479 -0.206393 0.170415 0.175686 0.173942 0.177156 0.154028 0.157992 0.149833 0.156122 0.159120 0.153581 0.366532 0.174287 0.172700 0.162096 0.193629 0.165559 0.162207 0.181276 0.179201 0.183820 -0.00000 6.5438 3.4964 0.6688 7.4494 -111.1080 -113.3392 -132.5983 -10.4798 6.9919 4.7764 7.9072 5.6760 -13.5832 -10.4798 6.9919 4.7764 81.2468 -0.0534 1.1488 95.1426 6.3680 -29.9421 13.4774 -5.3774 -5.7781 -25.4263 -5160.3684 -2729.1451 -627.6442 -154.2997 41.0614 -157.1738 12.1001 17.0423 9.1642 -1242.3774 -1085.0340 -639.6636 83.9345 41.3542 -49.6916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Wavefunction CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2949936 RMSD=3.592e-10 Dipole=2.7353805,0.8623427,0.6031691 Quadrupole=3.2823265,3.9465496,-7.2288761,-9.1401333,3.7246047,6.3874353 PG=C01 [X(C16H20N2O3)] 0 -2.9622625499 -1.9319025643 0.9723141035 0 2.8873482509 -2.5157845793 -0.453597683 0 0.8934017517 -1.9809307717 -1.3447889091 0 -1.2864321597 0.7979749569 -0.6231811438 0 -0.8773628305 -0.955870992 0.7306877005 0 -2.5668905166 0.0861563318 -0.4319329217 0 -3.6457283123 0.999057461 0.2184178613 0 -2.2211737295 -1.0755631488 0.5127015426 0 -3.0182966539 -0.516161045 -1.7723526024 0 -3.1851808794 1.5483036417 1.5756355617 0 -4.0772970327 2.1439520445 -0.7043543323 0 -0.3913063759 0.1532361734 0.0266613103 0 1.030242827 0.5559733163 0.1372049943 0 2.1065236691 -0.3186832567 -0.1172546273 0 1.2891570248 1.8578220327 0.5656734721 0 2.5946092784 2.3247874091 0.7547599215 0 3.4120690772 0.1410152327 0.0880778883 0 3.6517272222 1.4410378066 0.5174722337 0 1.8765109392 -1.669119121 -0.6989431096 0 2.8458895414 3.7457018086 1.1810209848 0 2.7843290915 -3.8310911737 -1.0491816668 0 -4.5077513203 0.3437710638 0.3894658028 0 -3.1282872529 0.2673440372 -2.5225283554 0 -2.2769022886 -1.2329449223 -2.134933938 0 -3.9733398934 -1.0325829136 -1.6479154932 0 -2.3231782638 2.2115236595 1.4587211587 0 -3.9902093666 2.1253500308 2.0391318566 0 -2.911025215 0.7510469598 2.2729101478 0 -4.526104314 1.7830945459 -1.6323123789 0 -3.2276702011 2.7832200881 -0.9607636694 0 -4.8235825123 2.763853611 -0.1984812764 0 -0.3222001419 -1.5991070265 1.2805947403 0 0.4508796599 2.5137624751 0.7701812038 0 4.2446971291 -0.5202973363 -0.1137738057 0 4.673548056 1.7744136658 0.6635196157 0 2.8737861396 4.4038613975 0.3050198143 0 2.0532716788 4.1109776027 1.8383557915 0 3.8028012162 3.8437115978 1.6984714453 0 1.9022260596 -4.349671715 -0.6704589785 0 3.6909595579 -4.3528221978 -0.7498716614 0 2.7301828943 -3.7500243125 -2.1360195425 Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9623,-1.9319,.9723;2.8873,-2.5158,-.4536;.8934,-1.9809,-1.3448;-1.2864,.798,-.6232;-.8774,-.9559,.7307;-2.5669,.0862,-.4319;-3.6457,.9991,.2184;-2.2212,-1.0756,.5127;-3.0183,-.5162,-1.7724;-3.1852,1.5483,1.5756;-4.0773,2.144,-.7044;-.3913,.1532,.0267;1.0302,.556,.1372;2.1065,-.3187,-.1173;1.2892,1.8578,.5657;2.5946,2.3248,.7548;3.4121,.141,.0881;3.6517,1.441,.5175;1.8765,-1.6691,-.6989;2.8459,3.7457,1.181;2.7843,-3.8311,-1.0492;-4.5078,.3438,.3895;-3.1283,.2673,-2.5225;-2.2769,-1.2329,-2.1349;-3.9733,-1.0326,-1.6479;-2.3232,2.2115,1.4587;-3.9902,2.1254,2.0391;-2.911,.751,2.2729;-4.5261,1.7831,-1.6323;-3.2277,2.7832,-.9608;-4.8236,2.7639,-.1985;-.3222,-1.5991,1.2806;.4509,2.5138,.7702;4.2447,-.5203,-.1138;4.6735,1.7744,.6635;2.8738,4.4039,.305;2.0533,4.111,1.8384;3.8028,3.8437,1.6985;1.9022,-4.3497,-.6705;3.691,-4.3528,-.7499;2.7302,-3.75,-2.136; 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 CONF51 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 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 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 916 603 77 77 1717.0825580381 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441396271 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.049140 0.000000 4.498613 2.248580 0.000000 3.578581 5.331998 3.604818 0.000000 2.314698 4.243691 2.914440 2.253059 0.000000 2.490139 6.043119 4.132769 1.477442 2.300437 0.000000 3.102581 7.448947 5.650455 2.512967 3.427537 1.555711 0.000000 1.222200 5.394902 3.737719 2.382040 1.366628 1.536700 2.533774 0.000000 3.088796 6.372931 4.198779 2.459045 3.322974 1.537296 2.579288 2.483910 0.000000 3.539142 7.583549 6.133450 3.000506 3.508682 2.559392 1.534867 2.990621 3.936863 0.000000 4.546109 8.383454 6.490968 3.099544 4.680580 2.567112 1.532496 3.910460 3.055864 2.519727 0.000000 3.442656 4.254867 2.843593 1.280326 1.400722 2.224404 3.368003 2.257121 3.253555 3.485867 4.252512 0.000000 4.777764 3.637799 2.941244 2.450252 2.505365 3.672059 4.697619 3.657133 4.602885 4.563288 5.414505 1.481627 0.000000 5.429754 2.355858 2.396158 3.607636 3.166795 4.701459 5.910797 4.438319 5.389075 5.861199 6.681983 2.546090 1.410019 0.000000 5.709811 4.766714 4.306102 3.028252 3.554983 4.359257 5.021071 4.574929 5.445762 4.597339 5.522107 2.453590 1.394787 2.423150 0.000000 7.003254 4.997696 5.083446 4.392307 4.776807 5.749851 6.402112 5.900232 6.779528 5.889205 6.831987 3.763171 2.440762 2.826053 1.399291 0.000000 6.760989 2.761762 3.591580 4.797228 4.473850 6.001781 7.110958 5.778736 6.726268 6.907749 7.792965 3.803891 2.418202 1.399262 2.771692 2.425194 0.000000 7.438311 4.145322 4.773494 5.108820 5.128673 6.434927 7.316942 6.389387 7.318685 6.919142 7.856511 4.271469 2.792870 2.426345 2.399535 1.398148 1.389919 0.000000 5.126001 1.341204 1.216901 4.012045 3.183769 4.784987 6.201278 4.314094 5.142048 6.414534 7.070175 2.998412 2.523163 1.488269 3.792566 4.310476 2.500785 3.782081 0.000000 8.124862 6.471469 6.556390 5.387051 6.014166 6.729939 7.114194 7.026121 7.827808 6.431026 7.351922 4.971699 3.815821 4.330290 2.523125 1.504606 3.809048 2.530049 5.813282 0.000000 6.380962 1.447537 2.661970 6.179064 4.984257 6.660434 8.141424 5.923468 6.721771 8.453556 9.105051 5.207395 4.871413 3.696609 6.099757 6.417557 4.179120 5.567955 2.370849 7.898442 0.000000 2.811928 7.973413 6.130606 3.407147 3.871075 2.123206 1.096240 2.694092 2.762502 2.146413 2.149973 4.136792 5.547796 6.666652 5.993959 7.382506 7.928146 8.233922 6.781974 8.140991 8.524882 0.000000 4.132575 6.943641 4.755606 2.698429 4.140813 2.172230 2.883736 3.440767 1.090294 4.294071 2.779934 3.741985 4.944781 5.790683 5.619646 6.908345 7.043258 7.522483 5.667747 7.842579 7.343497 3.223115 0.000000 3.257798 5.580507 3.351811 2.718651 3.201135 2.173553 3.520481 2.652894 1.093119 4.725319 4.085512 3.185822 4.393183 4.911347 5.437178 6.688753 6.260507 7.023823 4.416238 7.875625 5.791829 3.719585 1.768036 0.000000 2.949009 7.120065 4.967537 3.408885 3.904960 2.169860 2.778145 2.782121 1.092833 4.203980 3.315341 4.128116 5.544908 6.310096 6.399085 7.757754 7.676931 8.303575 5.960410 8.794133 7.338680 2.516122 1.780132 1.776297 0.000000 4.220545 7.290679 5.981867 2.721632 3.557078 2.855023 2.181184 3.422031 4.285241 1.093882 2.785748 3.165355 3.966445 5.339280 3.737861 4.969208 6.249698 6.097466 6.111652 5.399082 8.299964 3.066621 4.503153 4.978038 4.785233 0.000000 4.319268 8.663408 7.222335 4.019981 4.571188 3.505754 2.168456 3.962994 4.738102 1.093564 2.744931 4.570708 5.593318 6.913281 5.487655 6.711872 7.908092 7.821952 7.504229 7.077722 9.534739 2.482594 5.000384 5.624624 4.854600 1.767285 0.000000 2.982012 7.192160 5.918202 3.320971 3.070473 2.806543 2.195959 2.628827 4.240457 1.094062 3.487761 3.428118 4.486968 5.659771 4.667027 5.923973 6.717675 6.828424 6.132668 6.580444 8.029280 2.502553 4.824666 4.875185 4.436521 1.772416 1.762952 0.000000 4.799050 8.650376 6.604665 3.533310 5.137997 2.856401 2.194306 4.252730 2.753120 3.484843 1.092132 4.743963 5.959028 7.120718 6.217233 7.529682 8.286782 8.462594 7.333651 8.130988 9.235884 2.481849 2.245858 3.795791 2.869465 3.819807 3.726101 4.350214 0.000000 5.102902 8.107411 6.310930 2.797064 4.729245 2.826737 2.179100 4.251393 3.404178 2.821373 1.093744 3.992090 4.929096 6.227916 4.856758 6.087045 7.222704 7.163291 6.778240 6.511662 8.938740 3.068002 2.962873 4.290946 3.948234 2.645534 3.164432 3.832315 1.771203 0.000000 5.185113 9.348696 7.517374 4.068966 5.502032 3.509590 2.162325 4.692487 4.061357 2.703592 1.094133 5.148892 6.265356 7.585183 6.226589 7.492064 8.647968 8.607747 8.049408 7.854162 10.104321 2.510424 3.808908 5.119553 4.151711 3.050149 2.471661 3.717128 1.762457 1.768724 0.000000 2.678753 3.761505 2.918239 3.209378 1.012105 3.288084 4.350232 2.114204 4.214522 4.264962 5.661384 2.155883 2.789411 3.080936 3.880457 4.917441 4.288926 5.061318 2.959358 6.213991 4.478854 4.699758 5.081487 3.952312 4.714652 4.307731 5.282163 3.634547 6.131650 5.715788 6.440927 0.000000 5.608416 5.721045 4.987103 2.811341 3.715393 4.055279 4.402382 4.482123 5.261188 3.847311 4.776547 2.614227 2.137583 3.398742 1.083877 2.152098 3.855365 3.385266 4.656957 2.724433 7.000874 5.426032 5.357123 5.469763 6.164209 2.874166 4.635124 4.082617 5.574605 4.074372 5.368501 4.215907 0.000000 7.423778 2.437180 3.857464 5.708829 5.209447 6.845929 8.042239 6.519837 7.449965 7.895334 8.758002 4.686779 3.399127 2.147661 3.853870 3.401713 1.082288 2.144043 2.696390 4.672462 3.737515 8.809382 7.796369 6.864708 8.375689 7.285093 8.913368 7.649637 9.194484 8.213823 9.645026 4.895370 4.937605 0.000000 8.493394 4.779567 5.694332 6.174981 6.186403 7.514930 8.367177 7.462058 8.387174 7.914714 8.864814 5.355983 3.877535 3.402981 3.386832 2.152492 2.142534 1.084706 4.640866 2.737539 6.158261 9.296134 8.561004 8.073680 9.380332 7.055324 8.779303 7.820689 9.481800 8.129283 9.587363 6.059614 4.288233 2.460446 0.000000 8.639829 6.961120 6.885446 5.583134 6.555840 6.984743 7.355560 7.485041 7.952279 6.817606 7.378590 5.367134 4.270018 4.803065 3.010200 2.145403 4.302170 3.070611 6.235671 1.096052 8.346035 8.424877 7.818612 8.016018 8.958349 5.757240 7.437284 7.118967 8.085793 6.438669 7.886230 6.870350 3.107945 5.128560 3.206503 0.000000 7.900760 7.061353 6.970585 5.309310 5.957223 6.534470 6.692298 6.850434 7.756831 5.837611 6.922314 4.992185 4.071677 4.842432 2.698203 2.158171 4.546472 3.380588 6.314954 1.092593 8.482262 7.703126 7.787129 7.943233 8.656232 4.785955 6.364487 6.010176 7.794406 6.122610 7.297573 6.209592 2.501950 5.482870 3.702110 1.763560 0.000000 8.924747 6.775887 7.186967 6.369213 6.773222 7.696156 8.109452 7.867248 8.808092 7.356350 8.411819 5.831389 4.575353 4.847654 3.397852 2.158113 4.056599 2.681497 6.312646 1.092264 8.215198 9.111990 8.868327 8.799445 9.769592 6.344221 7.987480 7.414177 9.203854 7.591028 8.898259 6.842115 3.723690 4.745954 2.472108 1.765940 1.775346 0.000000 5.675171 2.092997 2.661462 6.055414 4.605129 6.301307 7.757500 5.396488 6.334155 8.106341 8.827400 5.101220 5.047577 4.073897 6.358998 6.859960 4.798049 6.164759 2.680827 8.357844 1.091083 8.014964 7.074819 5.415144 6.817681 8.089298 9.164529 7.605797 8.936410 8.790805 9.801097 4.039838 7.161605 4.523403 6.853039 8.861142 8.826072 8.738166 0.000000 7.286435 2.026888 3.715659 7.163881 5.882253 7.678952 9.132754 6.876615 7.796124 9.354816 10.126992 6.129638 5.653547 4.380059 6.787593 6.932270 4.579794 5.930979 3.239920 8.368308 1.088011 9.517087 8.425579 6.875130 8.400712 9.172697 10.428116 8.875409 10.293120 9.941580 11.110740 5.273632 7.743298 3.924219 6.364446 8.857769 9.000936 8.555119 1.790498 0.000000 6.735818 2.092509 2.670113 6.253493 5.388849 6.758637 8.291526 6.219678 6.605690 8.765854 9.117588 5.445762 5.157418 4.029698 6.389338 6.728917 4.533406 5.902321 2.669103 8.197686 1.091201 8.690508 7.114092 5.604158 7.249824 8.602248 9.854724 8.457040 9.139083 8.919671 10.160907 5.061298 7.271606 4.100533 6.491032 8.512646 8.834547 8.574302 1.786885 1.791051 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6317,-2.0276,1.5657;3.2539,-2.136,.173;1.212,-2.1546,-.7683;-1.3565,.3748,-.76;-.7091,-.8669,1.0051;-2.5213,-.4334,-.344;-3.7279,.4583,.0674;-2.019,-1.2321,.8689;-2.8672,-1.4361,-1.4568;-3.3653,1.4164,1.2104;-4.3128,1.2347,-1.1173;-.3832,.0662,.0125;.9633,.6825,-.0337;2.158,-.0653,-.0746;1.0256,2.075,.018;2.2471,2.7573,.0336;3.3805,.6146,-.0414;3.424,2.0028,.0123;2.1329,-1.5416,-.2614;2.2845,4.2613,.0512;3.3495,-3.5644,-.0407;-4.4868,-.2418,.4358;-3.083,-.9106,-2.3874;-2.0258,-2.111,-1.6342;-3.7379,-2.03,-1.168;-2.6081,2.1388,.892;-4.2503,1.9767,1.5247;-2.9846,.8869,2.0888;-4.6953,.5745,-1.8986;-3.5631,1.8945,-1.5631;-5.1463,1.8558,-.7756;-.0714,-1.2498,1.6914;.0987,2.6351,.0628;4.3026,.0493,-.082;4.3849,2.5057,.0313;2.2246,4.653,-.9707;1.4408,4.6747,.609;3.2119,4.6322,.4933;2.5488,-4.0807,.4911;4.3195,-3.8498,.3609;3.2945,-3.7911,-1.1067; 0.4078793 0.2334863 0.1650737 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= 582 RedAO= T EigKep= 1.10D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 4.76D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.294993596643 -957.294993597 1 9.532001531634e+02 -5.665674603873e+03 2.038138022521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 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 4.4407 279.20 0.0143 0.000 75 78 -0.12778 76 78 0.60849 76 79 0.17590 76 80 -0.11342 77 78 0.23007 -957.131799348 2 Singlet-A 4.5121 274.78 0.0805 0.000 75 78 0.26041 75 79 0.10811 76 78 -0.16605 77 78 0.61520 3 Singlet-A 4.7504 261.00 0.1388 0.000 73 78 -0.11374 74 78 0.32611 74 79 -0.11403 75 78 0.47534 75 79 0.13727 76 78 0.14316 77 78 -0.22287 77 79 -0.19134 4 Singlet-A 4.8701 254.58 0.0574 0.000 73 78 0.31554 74 78 0.48820 75 78 -0.26014 75 79 0.12639 76 78 -0.14481 76 79 0.18502 5 Singlet-A 5.0685 244.62 0.0795 0.000 73 78 0.56477 73 79 -0.10140 74 78 -0.24774 75 78 0.24287 6 Singlet-A 5.1007 243.07 0.0045 0.000 73 78 -0.15734 75 78 0.12249 75 79 -0.18825 75 80 0.13423 76 78 -0.19469 76 79 0.48251 76 80 -0.32136 77 79 0.13264 7 Singlet-A 5.3366 232.33 0.1164 0.000 74 79 -0.13759 75 78 0.10387 75 79 0.14280 77 79 0.64422 8 Singlet-A 5.5781 222.27 0.0397 0.000 72 78 -0.13443 75 80 -0.20722 76 79 0.38190 76 80 0.46363 77 80 0.13509 9 Singlet-A 5.6125 220.91 0.3335 0.000 72 78 0.15863 74 78 -0.20364 74 79 -0.16623 75 78 -0.11948 75 79 0.54059 76 79 0.16730 77 80 0.15050 10 Singlet-A 5.8130 213.29 0.0263 0.000 72 78 0.19376 74 79 -0.35948 75 79 -0.23734 75 80 0.21762 76 80 0.12476 77 80 0.42845 PT14649.600S 2024-09-10T11:24:20.000 -19.17963 -19.12461 -19.11506 -14.36200 -14.30450 -10.31795 -10.28711 -10.26452 -10.22170 -10.21695 -10.21157 -10.20665 -10.20057 -10.19244 -10.18781 -10.18462 -10.17831 -10.16650 -10.16097 -10.15176 -10.15020 -1.12134 -1.06562 -1.03335 -1.00351 -0.88884 -0.88416 -0.81570 -0.80198 -0.77809 -0.74268 -0.74058 -0.69924 -0.68895 -0.67327 -0.63570 -0.62366 -0.61089 -0.59949 -0.58077 -0.55635 -0.54601 -0.51584 -0.50178 -0.49366 -0.48616 -0.48405 -0.46744 -0.46177 -0.45338 -0.44697 -0.44252 -0.43229 -0.42740 -0.42133 -0.41263 -0.40695 -0.39217 -0.39151 -0.38419 -0.38076 -0.37506 -0.37284 -0.36915 -0.36739 -0.35730 -0.35138 -0.33869 -0.33726 -0.32940 -0.32045 -0.31087 -0.29809 -0.27574 -0.26615 -0.25973 -0.25785 -0.06744 -0.03987 -0.01559 0.00293 0.01310 0.01507 0.02149 0.02493 0.02922 0.03011 0.03512 0.03547 0.04134 0.04844 0.04902 0.05191 0.05573 0.05839 0.06243 0.06869 0.07339 0.07724 0.07819 0.08382 0.08534 0.08836 0.09157 0.09570 0.09914 0.10101 0.10606 0.11232 0.11399 0.11952 0.12343 0.12562 0.12677 0.13405 0.13705 0.13920 0.14207 0.14634 0.14861 0.15027 0.15458 0.15803 0.16175 0.16433 0.16897 0.17123 0.17322 0.17556 0.18513 0.18538 0.19047 0.19209 0.19581 0.19840 0.20160 0.20355 0.20525 0.20925 0.21191 0.21768 0.21934 0.22330 0.22539 0.22725 0.23257 0.23635 0.23843 0.24125 0.24261 0.24710 0.25109 0.25273 0.25381 0.25536 0.25869 0.26713 0.26818 0.26949 0.27085 0.27499 0.27597 0.28089 0.28168 0.28660 0.28842 0.29254 0.29426 0.29917 0.30261 0.30502 0.30950 0.31277 0.31699 0.31875 0.32371 0.32900 0.33232 0.33531 0.33979 0.34371 0.34758 0.35217 0.35534 0.36155 0.36673 0.37077 0.37699 0.37765 0.39082 0.39471 0.39933 0.40323 0.40444 0.40872 0.41195 0.42014 0.42848 0.42952 0.43841 0.45321 0.45639 0.46981 0.47570 0.48509 0.49101 0.49656 0.50064 0.50825 0.51433 0.52529 0.52940 0.54093 0.54241 0.54803 0.55235 0.55698 0.56349 0.56663 0.57659 0.58163 0.59298 0.59750 0.60107 0.61001 0.61300 0.61851 0.63149 0.63770 0.64055 0.64890 0.65102 0.65242 0.65968 0.66080 0.66674 0.67480 0.67674 0.68724 0.69233 0.69456 0.70080 0.70261 0.70779 0.71009 0.71444 0.71742 0.71801 0.72284 0.72536 0.73375 0.74037 0.74726 0.75068 0.76008 0.76385 0.77072 0.77492 0.78359 0.79155 0.79474 0.80038 0.81769 0.83135 0.83562 0.83993 0.85035 0.85294 0.87066 0.88214 0.89323 0.89736 0.90445 0.92575 0.93356 0.93516 0.93690 0.96066 0.96368 0.97383 0.97734 0.97972 0.99485 1.00068 1.00784 1.01219 1.01909 1.03934 1.04265 1.05563 1.06799 1.07176 1.07444 1.08700 1.09317 1.10059 1.11553 1.13637 1.14218 1.15530 1.16443 1.17208 1.18395 1.19362 1.20329 1.20955 1.21363 1.23237 1.24371 1.25790 1.27064 1.27921 1.29743 1.30918 1.32299 1.33475 1.34136 1.35581 1.36459 1.37296 1.37735 1.38252 1.40200 1.40683 1.42480 1.44879 1.45257 1.46961 1.47383 1.48764 1.49007 1.49364 1.50069 1.50659 1.50984 1.52413 1.52859 1.53851 1.54884 1.55502 1.55634 1.56756 1.57030 1.57815 1.58194 1.58479 1.59288 1.60237 1.60683 1.61173 1.61722 1.62663 1.63549 1.65033 1.65465 1.66059 1.66842 1.67348 1.68142 1.68193 1.69726 1.70636 1.71041 1.71419 1.71817 1.72601 1.74994 1.75592 1.75993 1.77092 1.77568 1.78549 1.79331 1.80254 1.80478 1.83013 1.83456 1.83826 1.84553 1.85072 1.86259 1.87143 1.88168 1.89917 1.90604 1.91746 1.93358 1.93542 1.94753 1.96532 1.97693 1.98409 1.99380 1.99888 2.00951 2.02222 2.03065 2.05948 2.06408 2.06715 2.08718 2.09388 2.09801 2.11112 2.12024 2.12910 2.14482 2.16592 2.17471 2.19353 2.19517 2.22330 2.22920 2.23591 2.24534 2.28135 2.29034 2.30867 2.31980 2.33841 2.34120 2.36583 2.38529 2.38960 2.40576 2.41136 2.41985 2.43416 2.43941 2.45047 2.47123 2.48655 2.50158 2.51455 2.52256 2.52788 2.53072 2.53936 2.54562 2.55247 2.56587 2.57159 2.57697 2.58172 2.59654 2.60421 2.61592 2.62219 2.62854 2.63915 2.64474 2.65548 2.66575 2.67040 2.69228 2.70251 2.70866 2.71857 2.72478 2.73355 2.73876 2.74919 2.76042 2.77472 2.78891 2.81077 2.81755 2.82377 2.83678 2.83873 2.84578 2.85400 2.86904 2.87625 2.89026 2.89563 2.90246 2.90859 2.91237 2.91561 2.93611 2.95109 2.95847 2.96924 3.00130 3.01454 3.02387 3.03308 3.04475 3.04930 3.07022 3.09352 3.10556 3.11302 3.14499 3.16249 3.16837 3.21081 3.22456 3.22951 3.23643 3.24991 3.32398 3.34976 3.35855 3.37175 3.38698 3.40446 3.43860 3.49226 3.52280 3.54266 3.55771 3.58973 3.61861 3.64513 3.66840 3.68649 3.74844 3.78345 3.79535 3.80266 3.81106 3.81360 3.82270 3.82976 3.83643 3.85030 3.85716 3.86301 3.96654 3.98151 4.04216 4.05040 4.06396 4.10408 4.11739 4.18455 4.20346 4.25511 4.30246 4.32550 4.35085 4.38469 4.58045 4.79625 4.84901 4.89543 5.01436 5.09561 5.12113 5.18390 5.26777 5.28276 5.35957 5.64114 5.80091 5.87947 23.58966 23.79761 23.84297 23.84875 23.89883 23.91554 23.92244 23.93028 23.95168 23.97299 23.98170 23.99439 24.01581 24.04954 24.09043 24.16748 35.58172 35.73441 49.89339 50.01884 50.05299 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 O O O N N 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 H -0.478231 -0.116804 -0.278854 0.010314 -0.097078 0.577728 -0.054060 0.019920 -0.352259 -0.463975 -0.692472 -0.661707 0.642349 0.366386 0.036576 -0.037499 -0.094224 -0.774166 -0.438255 -0.476479 -0.206393 0.170415 0.175686 0.173942 0.177156 0.154028 0.157992 0.149833 0.156122 0.159120 0.153581 0.366532 0.174287 0.172700 0.162096 0.193629 0.165559 0.162207 0.181276 0.179201 0.183820 -0.00000 6.5438 3.4964 0.6688 7.4494 -111.1080 -113.3392 -132.5983 -10.4798 6.9919 4.7764 7.9072 5.6760 -13.5832 -10.4798 6.9919 4.7764 81.2468 -0.0533 1.1488 95.1426 6.3680 -29.9422 13.4774 -5.3773 -5.7781 -25.4263 -5160.3685 -2729.1451 -627.6442 -154.2998 41.0614 -157.1738 12.1001 17.0423 9.1642 -1242.3775 -1085.0341 -639.6636 83.9345 41.3542 -49.6916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Electronic spectrum CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2949936 RMSD=8.183e-09 PG=C01 [X(C16H20N2O3)] 0 -2.9622625499 -1.9319025643 0.9723141035 0 2.8873482509 -2.5157845793 -0.453597683 0 0.8934017517 -1.9809307717 -1.3447889091 0 -1.2864321597 0.7979749569 -0.6231811438 0 -0.8773628305 -0.955870992 0.7306877005 0 -2.5668905166 0.0861563318 -0.4319329217 0 -3.6457283123 0.999057461 0.2184178613 0 -2.2211737295 -1.0755631488 0.5127015426 0 -3.0182966539 -0.516161045 -1.7723526024 0 -3.1851808794 1.5483036417 1.5756355617 0 -4.0772970327 2.1439520445 -0.7043543323 0 -0.3913063759 0.1532361734 0.0266613103 0 1.030242827 0.5559733163 0.1372049943 0 2.1065236691 -0.3186832567 -0.1172546273 0 1.2891570248 1.8578220327 0.5656734721 0 2.5946092784 2.3247874091 0.7547599215 0 3.4120690772 0.1410152327 0.0880778883 0 3.6517272222 1.4410378066 0.5174722337 0 1.8765109392 -1.669119121 -0.6989431096 0 2.8458895414 3.7457018086 1.1810209848 0 2.7843290915 -3.8310911737 -1.0491816668 0 -4.5077513203 0.3437710638 0.3894658028 0 -3.1282872529 0.2673440372 -2.5225283554 0 -2.2769022886 -1.2329449223 -2.134933938 0 -3.9733398934 -1.0325829136 -1.6479154932 0 -2.3231782638 2.2115236595 1.4587211587 0 -3.9902093666 2.1253500308 2.0391318566 0 -2.911025215 0.7510469598 2.2729101478 0 -4.526104314 1.7830945459 -1.6323123789 0 -3.2276702011 2.7832200881 -0.9607636694 0 -4.8235825123 2.763853611 -0.1984812764 0 -0.3222001419 -1.5991070265 1.2805947403 0 0.4508796599 2.5137624751 0.7701812038 0 4.2446971291 -0.5202973363 -0.1137738057 0 4.673548056 1.7744136658 0.6635196157 0 2.8737861396 4.4038613975 0.3050198143 0 2.0532716788 4.1109776027 1.8383557915 0 3.8028012162 3.8437115978 1.6984714453 0 1.9022260596 -4.349671715 -0.6704589785 0 3.6909595579 -4.3528221978 -0.7498716614 0 2.7301828943 -3.7500243125 -2.1360195425 Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9623,-1.9319,.9723;2.8873,-2.5158,-.4536;.8934,-1.9809,-1.3448;-1.2864,.798,-.6232;-.8774,-.9559,.7307;-2.5669,.0862,-.4319;-3.6457,.9991,.2184;-2.2212,-1.0756,.5127;-3.0183,-.5162,-1.7724;-3.1852,1.5483,1.5756;-4.0773,2.144,-.7044;-.3913,.1532,.0267;1.0302,.556,.1372;2.1065,-.3187,-.1173;1.2892,1.8578,.5657;2.5946,2.3248,.7548;3.4121,.141,.0881;3.6517,1.441,.5175;1.8765,-1.6691,-.6989;2.8459,3.7457,1.181;2.7843,-3.8311,-1.0492;-4.5078,.3438,.3895;-3.1283,.2673,-2.5225;-2.2769,-1.2329,-2.1349;-3.9733,-1.0326,-1.6479;-2.3232,2.2115,1.4587;-3.9902,2.1254,2.0391;-2.911,.751,2.2729;-4.5261,1.7831,-1.6323;-3.2277,2.7832,-.9608;-4.8236,2.7639,-.1985;-.3222,-1.5991,1.2806;.4509,2.5138,.7702;4.2447,-.5203,-.1138;4.6735,1.7744,.6635;2.8738,4.4039,.305;2.0533,4.111,1.8384;3.8028,3.8437,1.6985;1.9022,-4.3497,-.6705;3.691,-4.3528,-.7499;2.7302,-3.75,-2.136; 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 CONF51 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 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 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 999 A 999 1438 1125 77 77 1717.0825580381 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441396271 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.049140 0.000000 4.498613 2.248580 0.000000 3.578581 5.331998 3.604818 0.000000 2.314698 4.243691 2.914440 2.253059 0.000000 2.490139 6.043119 4.132769 1.477442 2.300437 0.000000 3.102581 7.448947 5.650455 2.512967 3.427537 1.555711 0.000000 1.222200 5.394902 3.737719 2.382040 1.366628 1.536700 2.533774 0.000000 3.088796 6.372931 4.198779 2.459045 3.322974 1.537296 2.579288 2.483910 0.000000 3.539142 7.583549 6.133450 3.000506 3.508682 2.559392 1.534867 2.990621 3.936863 0.000000 4.546109 8.383454 6.490968 3.099544 4.680580 2.567112 1.532496 3.910460 3.055864 2.519727 0.000000 3.442656 4.254867 2.843593 1.280326 1.400722 2.224404 3.368003 2.257121 3.253555 3.485867 4.252512 0.000000 4.777764 3.637799 2.941244 2.450252 2.505365 3.672059 4.697619 3.657133 4.602885 4.563288 5.414505 1.481627 0.000000 5.429754 2.355858 2.396158 3.607636 3.166795 4.701459 5.910797 4.438319 5.389075 5.861199 6.681983 2.546090 1.410019 0.000000 5.709811 4.766714 4.306102 3.028252 3.554983 4.359257 5.021071 4.574929 5.445762 4.597339 5.522107 2.453590 1.394787 2.423150 0.000000 7.003254 4.997696 5.083446 4.392307 4.776807 5.749851 6.402112 5.900232 6.779528 5.889205 6.831987 3.763171 2.440762 2.826053 1.399291 0.000000 6.760989 2.761762 3.591580 4.797228 4.473850 6.001781 7.110958 5.778736 6.726268 6.907749 7.792965 3.803891 2.418202 1.399262 2.771692 2.425194 0.000000 7.438311 4.145322 4.773494 5.108820 5.128673 6.434927 7.316942 6.389387 7.318685 6.919142 7.856511 4.271469 2.792870 2.426345 2.399535 1.398148 1.389919 0.000000 5.126001 1.341204 1.216901 4.012045 3.183769 4.784987 6.201278 4.314094 5.142048 6.414534 7.070175 2.998412 2.523163 1.488269 3.792566 4.310476 2.500785 3.782081 0.000000 8.124862 6.471469 6.556390 5.387051 6.014166 6.729939 7.114194 7.026121 7.827808 6.431026 7.351922 4.971699 3.815821 4.330290 2.523125 1.504606 3.809048 2.530049 5.813282 0.000000 6.380962 1.447537 2.661970 6.179064 4.984257 6.660434 8.141424 5.923468 6.721771 8.453556 9.105051 5.207395 4.871413 3.696609 6.099757 6.417557 4.179120 5.567955 2.370849 7.898442 0.000000 2.811928 7.973413 6.130606 3.407147 3.871075 2.123206 1.096240 2.694092 2.762502 2.146413 2.149973 4.136792 5.547796 6.666652 5.993959 7.382506 7.928146 8.233922 6.781974 8.140991 8.524882 0.000000 4.132575 6.943641 4.755606 2.698429 4.140813 2.172230 2.883736 3.440767 1.090294 4.294071 2.779934 3.741985 4.944781 5.790683 5.619646 6.908345 7.043258 7.522483 5.667747 7.842579 7.343497 3.223115 0.000000 3.257798 5.580507 3.351811 2.718651 3.201135 2.173553 3.520481 2.652894 1.093119 4.725319 4.085512 3.185822 4.393183 4.911347 5.437178 6.688753 6.260507 7.023823 4.416238 7.875625 5.791829 3.719585 1.768036 0.000000 2.949009 7.120065 4.967537 3.408885 3.904960 2.169860 2.778145 2.782121 1.092833 4.203980 3.315341 4.128116 5.544908 6.310096 6.399085 7.757754 7.676931 8.303575 5.960410 8.794133 7.338680 2.516122 1.780132 1.776297 0.000000 4.220545 7.290679 5.981867 2.721632 3.557078 2.855023 2.181184 3.422031 4.285241 1.093882 2.785748 3.165355 3.966445 5.339280 3.737861 4.969208 6.249698 6.097466 6.111652 5.399082 8.299964 3.066621 4.503153 4.978038 4.785233 0.000000 4.319268 8.663408 7.222335 4.019981 4.571188 3.505754 2.168456 3.962994 4.738102 1.093564 2.744931 4.570708 5.593318 6.913281 5.487655 6.711872 7.908092 7.821952 7.504229 7.077722 9.534739 2.482594 5.000384 5.624624 4.854600 1.767285 0.000000 2.982012 7.192160 5.918202 3.320971 3.070473 2.806543 2.195959 2.628827 4.240457 1.094062 3.487761 3.428118 4.486968 5.659771 4.667027 5.923973 6.717675 6.828424 6.132668 6.580444 8.029280 2.502553 4.824666 4.875185 4.436521 1.772416 1.762952 0.000000 4.799050 8.650376 6.604665 3.533310 5.137997 2.856401 2.194306 4.252730 2.753120 3.484843 1.092132 4.743963 5.959028 7.120718 6.217233 7.529682 8.286782 8.462594 7.333651 8.130988 9.235884 2.481849 2.245858 3.795791 2.869465 3.819807 3.726101 4.350214 0.000000 5.102902 8.107411 6.310930 2.797064 4.729245 2.826737 2.179100 4.251393 3.404178 2.821373 1.093744 3.992090 4.929096 6.227916 4.856758 6.087045 7.222704 7.163291 6.778240 6.511662 8.938740 3.068002 2.962873 4.290946 3.948234 2.645534 3.164432 3.832315 1.771203 0.000000 5.185113 9.348696 7.517374 4.068966 5.502032 3.509590 2.162325 4.692487 4.061357 2.703592 1.094133 5.148892 6.265356 7.585183 6.226589 7.492064 8.647968 8.607747 8.049408 7.854162 10.104321 2.510424 3.808908 5.119553 4.151711 3.050149 2.471661 3.717128 1.762457 1.768724 0.000000 2.678753 3.761505 2.918239 3.209378 1.012105 3.288084 4.350232 2.114204 4.214522 4.264962 5.661384 2.155883 2.789411 3.080936 3.880457 4.917441 4.288926 5.061318 2.959358 6.213991 4.478854 4.699758 5.081487 3.952312 4.714652 4.307731 5.282163 3.634547 6.131650 5.715788 6.440927 0.000000 5.608416 5.721045 4.987103 2.811341 3.715393 4.055279 4.402382 4.482123 5.261188 3.847311 4.776547 2.614227 2.137583 3.398742 1.083877 2.152098 3.855365 3.385266 4.656957 2.724433 7.000874 5.426032 5.357123 5.469763 6.164209 2.874166 4.635124 4.082617 5.574605 4.074372 5.368501 4.215907 0.000000 7.423778 2.437180 3.857464 5.708829 5.209447 6.845929 8.042239 6.519837 7.449965 7.895334 8.758002 4.686779 3.399127 2.147661 3.853870 3.401713 1.082288 2.144043 2.696390 4.672462 3.737515 8.809382 7.796369 6.864708 8.375689 7.285093 8.913368 7.649637 9.194484 8.213823 9.645026 4.895370 4.937605 0.000000 8.493394 4.779567 5.694332 6.174981 6.186403 7.514930 8.367177 7.462058 8.387174 7.914714 8.864814 5.355983 3.877535 3.402981 3.386832 2.152492 2.142534 1.084706 4.640866 2.737539 6.158261 9.296134 8.561004 8.073680 9.380332 7.055324 8.779303 7.820689 9.481800 8.129283 9.587363 6.059614 4.288233 2.460446 0.000000 8.639829 6.961120 6.885446 5.583134 6.555840 6.984743 7.355560 7.485041 7.952279 6.817606 7.378590 5.367134 4.270018 4.803065 3.010200 2.145403 4.302170 3.070611 6.235671 1.096052 8.346035 8.424877 7.818612 8.016018 8.958349 5.757240 7.437284 7.118967 8.085793 6.438669 7.886230 6.870350 3.107945 5.128560 3.206503 0.000000 7.900760 7.061353 6.970585 5.309310 5.957223 6.534470 6.692298 6.850434 7.756831 5.837611 6.922314 4.992185 4.071677 4.842432 2.698203 2.158171 4.546472 3.380588 6.314954 1.092593 8.482262 7.703126 7.787129 7.943233 8.656232 4.785955 6.364487 6.010176 7.794406 6.122610 7.297573 6.209592 2.501950 5.482870 3.702110 1.763560 0.000000 8.924747 6.775887 7.186967 6.369213 6.773222 7.696156 8.109452 7.867248 8.808092 7.356350 8.411819 5.831389 4.575353 4.847654 3.397852 2.158113 4.056599 2.681497 6.312646 1.092264 8.215198 9.111990 8.868327 8.799445 9.769592 6.344221 7.987480 7.414177 9.203854 7.591028 8.898259 6.842115 3.723690 4.745954 2.472108 1.765940 1.775346 0.000000 5.675171 2.092997 2.661462 6.055414 4.605129 6.301307 7.757500 5.396488 6.334155 8.106341 8.827400 5.101220 5.047577 4.073897 6.358998 6.859960 4.798049 6.164759 2.680827 8.357844 1.091083 8.014964 7.074819 5.415144 6.817681 8.089298 9.164529 7.605797 8.936410 8.790805 9.801097 4.039838 7.161605 4.523403 6.853039 8.861142 8.826072 8.738166 0.000000 7.286435 2.026888 3.715659 7.163881 5.882253 7.678952 9.132754 6.876615 7.796124 9.354816 10.126992 6.129638 5.653547 4.380059 6.787593 6.932270 4.579794 5.930979 3.239920 8.368308 1.088011 9.517087 8.425579 6.875130 8.400712 9.172697 10.428116 8.875409 10.293120 9.941580 11.110740 5.273632 7.743298 3.924219 6.364446 8.857769 9.000936 8.555119 1.790498 0.000000 6.735818 2.092509 2.670113 6.253493 5.388849 6.758637 8.291526 6.219678 6.605690 8.765854 9.117588 5.445762 5.157418 4.029698 6.389338 6.728917 4.533406 5.902321 2.669103 8.197686 1.091201 8.690508 7.114092 5.604158 7.249824 8.602248 9.854724 8.457040 9.139083 8.919671 10.160907 5.061298 7.271606 4.100533 6.491032 8.512646 8.834547 8.574302 1.786885 1.791051 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6317,-2.0276,1.5657;3.2539,-2.136,.173;1.212,-2.1546,-.7683;-1.3565,.3748,-.76;-.7091,-.8669,1.0051;-2.5213,-.4334,-.344;-3.7279,.4583,.0674;-2.019,-1.2321,.8689;-2.8672,-1.4361,-1.4568;-3.3653,1.4164,1.2104;-4.3128,1.2347,-1.1173;-.3832,.0662,.0125;.9633,.6825,-.0337;2.158,-.0653,-.0746;1.0256,2.075,.018;2.2471,2.7573,.0336;3.3805,.6146,-.0414;3.424,2.0028,.0123;2.1329,-1.5416,-.2614;2.2845,4.2613,.0512;3.3495,-3.5644,-.0407;-4.4868,-.2418,.4358;-3.083,-.9106,-2.3874;-2.0258,-2.111,-1.6342;-3.7379,-2.03,-1.168;-2.6081,2.1388,.892;-4.2503,1.9767,1.5247;-2.9846,.8869,2.0888;-4.6953,.5745,-1.8986;-3.5631,1.8945,-1.5631;-5.1463,1.8558,-.7756;-.0714,-1.2498,1.6914;.0987,2.6351,.0628;4.3026,.0493,-.082;4.3849,2.5057,.0313;2.2246,4.653,-.9707;1.4408,4.6747,.609;3.2119,4.6322,.4933;2.5488,-4.0807,.4911;4.3195,-3.8498,.3609;3.2945,-3.7911,-1.1067; 0.4078793 0.2334863 0.1650737 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= 999 RedAO= T EigKep= 1.29D-06 NBF= 999 NBsUse= 994 1.00D-06 EigRej= 9.41D-07 NBFU= 994 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= 1115 1115 1115 1115 1115 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.300586784436 -957.358507677094 -0.057920892658 -957.358525999648 -0.000018322554 -957.358753997802 -0.000227998154 -957.358786650798 -0.000032652997 -957.358790631444 -0.000003980646 -957.358790886233 -0.000000254789 -957.358790909863 -0.000000023630 -957.358790911929 -0.000000002066 -957.358790912168 -0.000000000239 -957.358790912046 0.000000000122 -957.358790912145 -0.000000000099 -957.358790912 12 9.529208566780e+02 -5.665724662823e+03 2.038403580641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322070132 LenY= 11320803382 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. PT14073.100S 2024-09-10T11:53:54.000 -19.17891 -19.12274 -19.11360 -14.36018 -14.30286 -10.31439 -10.28397 -10.26222 -10.21958 -10.21508 -10.20998 -10.20495 -10.19941 -10.19094 -10.18632 -10.18316 -10.17708 -10.16521 -10.15945 -10.15052 -10.14900 -1.11726 -1.06174 -1.02949 -0.99985 -0.88625 -0.88201 -0.81394 -0.80022 -0.77640 -0.74108 -0.73878 -0.69776 -0.68764 -0.67212 -0.63414 -0.62214 -0.60930 -0.59748 -0.57891 -0.55469 -0.54418 -0.51412 -0.50021 -0.49233 -0.48459 -0.48272 -0.46597 -0.46036 -0.45202 -0.44574 -0.44160 -0.43107 -0.42682 -0.41999 -0.41153 -0.40630 -0.39139 -0.39057 -0.38377 -0.37999 -0.37442 -0.37193 -0.36844 -0.36632 -0.35621 -0.35041 -0.33798 -0.33683 -0.32874 -0.31973 -0.31000 -0.29690 -0.27524 -0.26563 -0.25887 -0.25714 -0.06681 -0.03958 -0.01490 0.00191 0.01202 0.01399 0.02113 0.02511 0.02835 0.02923 0.03393 0.03542 0.04032 0.04729 0.04787 0.05106 0.05415 0.05703 0.06107 0.06704 0.07180 0.07604 0.07689 0.08218 0.08360 0.08661 0.08996 0.09442 0.09761 0.09988 0.10452 0.11053 0.11232 0.11744 0.12204 0.12349 0.12478 0.13134 0.13452 0.13700 0.14042 0.14472 0.14619 0.14795 0.15161 0.15504 0.15938 0.16313 0.16593 0.16817 0.16916 0.17291 0.18002 0.18123 0.18731 0.18841 0.19165 0.19425 0.19736 0.19903 0.20076 0.20523 0.20834 0.21192 0.21431 0.21838 0.21960 0.22194 0.22624 0.23026 0.23129 0.23284 0.23538 0.24127 0.24388 0.24478 0.24557 0.25114 0.25288 0.25853 0.26048 0.26122 0.26374 0.26565 0.27124 0.27294 0.27392 0.27800 0.28146 0.28257 0.28802 0.28894 0.29376 0.29542 0.29765 0.29959 0.30224 0.30662 0.30914 0.31432 0.31747 0.31920 0.32279 0.32720 0.33155 0.33329 0.33674 0.33949 0.34358 0.34724 0.35084 0.35328 0.35566 0.36507 0.36792 0.37053 0.37414 0.37818 0.37991 0.38227 0.38639 0.38890 0.39609 0.40065 0.40591 0.41401 0.41856 0.42141 0.42278 0.42789 0.43145 0.43811 0.44468 0.44840 0.45196 0.45339 0.45501 0.45923 0.46416 0.46837 0.47397 0.47641 0.47879 0.48393 0.49199 0.49506 0.49559 0.50203 0.50530 0.50899 0.51168 0.51910 0.52173 0.52857 0.53502 0.53810 0.54085 0.54327 0.54981 0.55444 0.56224 0.56750 0.56888 0.57577 0.57834 0.58167 0.58311 0.58702 0.59131 0.59371 0.59712 0.60378 0.60855 0.61014 0.61851 0.62296 0.62737 0.63035 0.63302 0.63503 0.63885 0.64138 0.64582 0.65277 0.65335 0.65673 0.66229 0.66692 0.66978 0.67172 0.67477 0.67980 0.68282 0.68650 0.68861 0.69477 0.70255 0.70742 0.71059 0.71604 0.72065 0.72280 0.72675 0.72972 0.73222 0.73562 0.73851 0.74379 0.74782 0.75318 0.75769 0.76782 0.77418 0.77938 0.78795 0.79063 0.79365 0.79749 0.80354 0.81066 0.81754 0.82142 0.82302 0.82865 0.83385 0.83801 0.84256 0.84760 0.85492 0.85696 0.86683 0.86960 0.87407 0.87876 0.88090 0.88899 0.89146 0.89586 0.89951 0.90360 0.91674 0.91959 0.92985 0.93104 0.93842 0.94086 0.94950 0.95777 0.96113 0.97181 0.97580 0.98143 0.98878 0.99476 0.99709 1.00249 1.00353 1.01543 1.02006 1.02995 1.03172 1.03925 1.04484 1.05043 1.05650 1.06009 1.06802 1.07059 1.07510 1.08112 1.08533 1.08996 1.09554 1.10054 1.10632 1.11203 1.11914 1.12250 1.12838 1.13413 1.13647 1.14259 1.14559 1.15381 1.15946 1.16538 1.16851 1.17252 1.17525 1.17880 1.18835 1.19077 1.19590 1.19700 1.20417 1.20550 1.20853 1.21480 1.21853 1.22206 1.22642 1.23084 1.23239 1.23802 1.24197 1.25908 1.26185 1.26857 1.26961 1.27515 1.28044 1.28636 1.29236 1.29534 1.30256 1.30885 1.31038 1.31473 1.32247 1.33156 1.33566 1.33905 1.34244 1.35070 1.35228 1.35487 1.36018 1.36311 1.37700 1.38485 1.38652 1.39143 1.39859 1.40274 1.40980 1.41215 1.41452 1.42082 1.42309 1.43156 1.43320 1.44094 1.44988 1.45313 1.46219 1.46598 1.47099 1.47633 1.47683 1.47951 1.48658 1.49200 1.49478 1.49984 1.51395 1.51754 1.52023 1.52809 1.53497 1.54360 1.54766 1.55344 1.55545 1.56014 1.56819 1.57163 1.57779 1.58317 1.58454 1.59307 1.60716 1.61985 1.62757 1.63182 1.64477 1.64634 1.65892 1.66459 1.66759 1.68146 1.68611 1.68999 1.69479 1.71105 1.71740 1.73089 1.73480 1.74535 1.74651 1.75613 1.76600 1.77006 1.77866 1.78642 1.79769 1.80773 1.82579 1.83527 1.84023 1.85724 1.87104 1.88904 1.89493 1.90263 1.91658 1.92065 1.92592 1.93188 1.94093 1.94610 1.95643 1.96186 1.96997 1.97665 1.98389 1.98857 2.00042 2.00733 2.01574 2.01788 2.03172 2.04210 2.05694 2.06254 2.07155 2.08438 2.08505 2.09693 2.10376 2.11002 2.11428 2.11773 2.12657 2.13399 2.14435 2.14733 2.16026 2.16818 2.18062 2.18123 2.19015 2.19721 2.20609 2.21642 2.22243 2.23477 2.24696 2.25226 2.26992 2.27854 2.28499 2.30961 2.32631 2.33222 2.33868 2.34772 2.35928 2.37661 2.39156 2.40990 2.42087 2.43239 2.43958 2.44672 2.45012 2.46569 2.49828 2.50472 2.53440 2.53983 2.54525 2.56832 2.58024 2.59022 2.59501 2.63618 2.64452 2.65466 2.66437 2.70593 2.71278 2.71592 2.72675 2.73236 2.74749 2.74887 2.75623 2.77124 2.77470 2.78122 2.80434 2.82050 2.82290 2.83714 2.85071 2.85326 2.85773 2.86096 2.87524 2.87974 2.88311 2.89866 2.90016 2.91493 2.91921 2.92572 2.92828 2.93499 2.94002 2.94752 2.95604 2.95959 2.96224 2.96376 2.97342 2.98209 2.98940 2.99059 3.00949 3.02140 3.02720 3.03616 3.03870 3.04243 3.04944 3.05646 3.06978 3.08080 3.08683 3.09773 3.10089 3.10534 3.11535 3.12712 3.13812 3.14484 3.15642 3.16493 3.17021 3.18534 3.19393 3.19475 3.20504 3.20932 3.22019 3.22336 3.22992 3.23424 3.24218 3.25002 3.25616 3.26706 3.27316 3.28337 3.29415 3.30353 3.31117 3.31981 3.32451 3.33678 3.33938 3.34475 3.35338 3.35530 3.36556 3.37892 3.38439 3.39269 3.39941 3.40841 3.41320 3.42348 3.43020 3.44226 3.44654 3.45101 3.45598 3.46423 3.47827 3.48673 3.49101 3.50382 3.51488 3.51936 3.52606 3.54592 3.55490 3.55877 3.57304 3.57601 3.57693 3.59593 3.59747 3.61964 3.62553 3.62999 3.64306 3.65870 3.66224 3.66990 3.68052 3.68772 3.69872 3.71537 3.71717 3.73247 3.73424 3.74265 3.75696 3.76630 3.77646 3.78395 3.79908 3.81007 3.81926 3.82363 3.84292 3.84883 3.86068 3.86323 3.88817 3.89693 3.90221 3.91601 3.93773 3.93877 3.94621 3.96116 3.96243 3.96577 3.98617 3.99075 4.00462 4.00735 4.02598 4.05448 4.06569 4.07223 4.08932 4.10906 4.12529 4.13009 4.15092 4.16042 4.17429 4.18021 4.19656 4.21709 4.22560 4.23322 4.24300 4.24875 4.26200 4.26456 4.26782 4.28294 4.30201 4.30695 4.31440 4.32424 4.32912 4.33702 4.34330 4.34407 4.34970 4.36022 4.36829 4.37138 4.37853 4.38467 4.39553 4.40317 4.40898 4.41129 4.42149 4.43533 4.44010 4.44445 4.44912 4.46088 4.46946 4.48628 4.49298 4.49648 4.50667 4.51729 4.52244 4.53745 4.55238 4.55748 4.56367 4.58113 4.58340 4.60260 4.60750 4.61845 4.62497 4.62737 4.64222 4.65269 4.66180 4.68389 4.69053 4.70835 4.71008 4.72481 4.73303 4.74497 4.76209 4.77520 4.78113 4.80239 4.80874 4.82089 4.85720 4.85965 4.87042 4.88047 4.88942 4.90464 4.93706 4.94701 4.98642 4.99189 5.01420 5.03153 5.07575 5.10448 5.11657 5.12722 5.13104 5.14079 5.18345 5.19460 5.19929 5.22742 5.24859 5.29287 5.32774 5.39241 5.42048 5.43819 5.45031 5.47689 5.48118 5.49383 5.50745 5.53277 5.56162 5.57233 5.61466 5.63163 5.64453 5.64972 5.66115 5.68629 5.71983 5.73153 5.75427 5.76738 5.78480 5.78958 5.80823 5.81454 5.82910 5.83220 5.83726 5.84648 5.85549 5.86209 5.87557 5.89168 5.91374 5.92517 6.01238 6.02306 6.07288 6.12162 6.13668 6.19840 6.26936 6.33134 6.34696 6.38984 6.48413 6.51276 6.55639 6.80061 6.93008 6.98780 7.03249 7.11569 7.15416 7.17787 7.18830 7.19373 7.19821 7.25446 7.27062 7.27967 7.28212 7.31472 7.31843 7.31969 7.32564 7.33035 7.34097 7.34387 7.35755 7.37366 7.37788 7.38535 7.40465 7.42343 7.44694 7.45768 7.48752 7.49088 7.51693 7.54548 7.56305 7.58363 7.60147 7.61853 7.62770 7.64357 7.67053 7.68431 7.70114 7.71370 7.73617 7.75953 7.77425 7.80061 7.82588 7.85535 7.87171 7.91806 7.92725 7.94026 7.94922 7.96179 7.97636 7.99184 8.00545 8.02536 8.03787 8.08503 8.09865 8.13209 8.14488 8.16056 8.17001 8.19538 8.21019 8.23246 8.25108 8.30268 8.33410 8.35942 8.41016 8.44161 8.49517 8.51672 8.58078 8.60789 8.63891 8.77421 8.84564 8.90254 9.38939 10.42800 10.47331 10.59328 10.63431 10.76333 10.88655 11.13392 11.21002 11.31938 11.79047 14.41701 14.42771 14.44416 14.45081 14.46829 14.50822 14.54171 14.68548 14.69515 14.77565 14.83526 14.93379 15.07933 15.09348 15.22062 24.09612 24.30312 24.32970 24.39015 24.42067 24.43983 24.52073 24.53520 24.93983 24.98772 25.11278 25.13413 25.21710 25.34857 25.41681 25.76167 36.18741 36.43178 50.21706 50.47362 50.48530 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 O O O N N 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 H -0.943600 -0.577841 -0.759164 -0.997461 -0.769578 -0.249504 0.295234 1.364183 -0.345764 -0.528100 -0.546558 0.525030 0.377188 0.241234 -0.538244 0.567815 -0.194396 -0.387312 0.727980 -0.520475 -0.064547 0.133438 0.168445 0.175075 0.170330 0.180451 0.151420 0.163714 0.160995 0.159708 0.152694 0.236668 0.163758 0.160415 0.150256 0.184694 0.158734 0.150565 0.172270 0.158025 0.172225 -0.00000 6.5853 3.5140 0.6902 7.4961 -110.9734 -113.7152 -132.1948 -10.3039 7.0308 4.6360 7.9877 5.2460 -13.2337 -10.3039 7.0308 4.6360 82.3405 0.2334 1.3518 93.4803 5.6035 -28.9519 13.9560 -5.3039 -5.4740 -25.3692 -5156.9089 -2741.9253 -626.8778 -153.9688 40.4737 -152.6547 11.6146 16.4671 8.6442 -1246.7053 -1083.1828 -638.7840 81.7000 41.6535 -48.9127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Single Point CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.3587909 RMSD=2.188e-09 Dipole=2.7522477,0.8642947,0.6129917 Quadrupole=3.3707851,3.6971861,-7.0679713,-9.0702429,3.7530507,6.1387452 PG=C01 [X(C16H20N2O3)] 0 -2.9622625499 -1.9319025643 0.9723141035 0 2.8873482509 -2.5157845793 -0.453597683 0 0.8934017517 -1.9809307717 -1.3447889091 0 -1.2864321597 0.7979749569 -0.6231811438 0 -0.8773628305 -0.955870992 0.7306877005 0 -2.5668905166 0.0861563318 -0.4319329217 0 -3.6457283123 0.999057461 0.2184178613 0 -2.2211737295 -1.0755631488 0.5127015426 0 -3.0182966539 -0.516161045 -1.7723526024 0 -3.1851808794 1.5483036417 1.5756355617 0 -4.0772970327 2.1439520445 -0.7043543323 0 -0.3913063759 0.1532361734 0.0266613103 0 1.030242827 0.5559733163 0.1372049943 0 2.1065236691 -0.3186832567 -0.1172546273 0 1.2891570248 1.8578220327 0.5656734721 0 2.5946092784 2.3247874091 0.7547599215 0 3.4120690772 0.1410152327 0.0880778883 0 3.6517272222 1.4410378066 0.5174722337 0 1.8765109392 -1.669119121 -0.6989431096 0 2.8458895414 3.7457018086 1.1810209848 0 2.7843290915 -3.8310911737 -1.0491816668 0 -4.5077513203 0.3437710638 0.3894658028 0 -3.1282872529 0.2673440372 -2.5225283554 0 -2.2769022886 -1.2329449223 -2.134933938 0 -3.9733398934 -1.0325829136 -1.6479154932 0 -2.3231782638 2.2115236595 1.4587211587 0 -3.9902093666 2.1253500308 2.0391318566 0 -2.911025215 0.7510469598 2.2729101478 0 -4.526104314 1.7830945459 -1.6323123789 0 -3.2276702011 2.7832200881 -0.9607636694 0 -4.8235825123 2.763853611 -0.1984812764 0 -0.3222001419 -1.5991070265 1.2805947403 0 0.4508796599 2.5137624751 0.7701812038 0 4.2446971291 -0.5202973363 -0.1137738057 0 4.673548056 1.7744136658 0.6635196157 0 2.8737861396 4.4038613975 0.3050198143 0 2.0532716788 4.1109776027 1.8383557915 0 3.8028012162 3.8437115978 1.6984714453 0 1.9022260596 -4.349671715 -0.6704589785 0 3.6909595579 -4.3528221978 -0.7498716614 0 2.7301828943 -3.7500243125 -2.1360195425