Gaussian 16 GINC-GUADALIX ALCAMI Optimization Benzoximate CONF50 octanol EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 95 95 666 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H18ClNO5)] C1[X(C18H18ClNO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 345.64929999999976 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3657,2.4961,2.5459;.8275,.024,2.0452;1.2089,.0356,-2.631;-1.0076,-1.1717,.151;1.9323,-2.3764,-1.135;-1.6479,.3822,-1.32;.6234,-2.3392,-.7822;1.0589,.0344,-.313;1.3162,.6065,.9283;1.5378,.6365,-1.4845;.2582,-1.2008,-.3783;2.0644,1.7784,1.003;2.2891,1.8034,-1.3925;2.5429,2.3677,-.1517;-3.0925,-.1436,.4949;-1.8716,-.2547,-.3263;-3.356,-.9952,1.5674;-3.9997,.8644,.1709;1.704,-.9246,2.6531;1.6543,.5946,-3.8533;-4.5211,-.838,2.3009;-5.1552,1.0239,.9151;-5.4187,.1708,1.9788;2.2448,-3.6157,-1.7647;1.6768,-3.7263,-3.1605;2.6736,2.2977,-2.2734;3.1228,3.2791,-.0933;-2.6658,-1.784,1.8333;-3.7975,1.5312,-.6567;1.9468,-1.7421,1.9702;1.1788,-1.3291,3.5158;2.6324,-.4586,2.9902;1.2501,-.0355,-4.642;2.7447,.5947,-3.9264;1.283,1.6126,-3.9955;-4.7271,-1.504,3.1282;-5.8509,1.8139,.6659;-6.3246,.293,2.5584;1.9104,-4.4458,-1.1358;3.335,-3.6354,-1.7893;1.9769,-4.6788,-3.5994;.5867,-3.6929,-3.1588;2.0473,-2.9297,-3.8075; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461698/Gau-80455.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461698/" 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 Benzoximate CONF50 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 12 13 13 14 15 15 15 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 12 9 19 10 20 11 16 7 24 16 11 9 10 11 12 13 14 14 26 27 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 25 39 40 41 42 43 1.7282 1.3511 1.4275 1.3357 1.416 1.3724 1.3472 1.3561 1.4248 1.2012 1.2619 1.3908 1.4015 1.4735 1.3923 1.3909 1.3819 1.3866 1.0808 1.0818 1.4756 1.3946 1.3943 1.3857 1.0813 1.3836 1.0818 1.0926 1.0879 1.0921 1.0874 1.0928 1.0929 1.3882 1.0819 1.3888 1.0818 1.0824 1.511 1.0937 1.0906 1.0909 1.0906 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 7 5 9 9 10 2 2 8 3 3 8 4 4 7 1 1 9 10 10 14 12 12 13 16 16 17 4 4 6 15 15 21 15 15 22 2 2 2 30 30 31 3 3 3 33 33 34 17 17 23 18 18 23 21 21 22 5 5 5 25 25 39 24 24 24 41 41 42 2 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 16 24 11 10 11 11 8 12 12 8 13 13 7 8 8 9 14 14 14 26 26 13 27 27 17 18 18 6 15 15 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 25 39 40 39 40 40 41 42 43 42 43 43 114.6111 119.0711 117.9877 110.5192 112.7882 120.4006 119.0084 120.5841 119.5702 120.8554 119.572 116.1062 124.5582 119.3276 114.1763 117.7937 127.821 119.4163 120.5651 120.0123 119.9611 121.4651 118.5675 120.7211 119.9869 119.2921 122.5715 117.611 119.8166 122.3154 112.6213 125.0618 119.7801 120.9282 119.2906 120.1128 120.1124 119.7716 111.5609 106.7587 111.7042 108.953 108.8605 108.9237 106.2811 111.8158 111.9114 108.8081 108.6122 109.2832 120.2189 119.6752 120.1057 119.9758 119.824 120.2002 120.0917 119.9351 119.9732 112.9159 109.816 104.178 111.1398 110.707 107.753 109.3984 111.8453 111.5129 107.594 107.7859 108.5452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 20 20 10 10 10 16 16 11 11 24 7 7 7 5 5 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 1 1 9 9 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 36 36 18 18 37 37 5 5 5 39 39 39 40 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 9 9 19 19 19 10 10 20 20 20 11 11 16 16 7 24 24 24 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 8 12 30 31 32 8 13 33 34 35 7 8 6 15 11 25 39 40 4 8 2 12 2 12 3 13 3 13 4 7 4 7 1 14 1 14 14 26 14 26 13 27 13 27 12 27 12 27 4 6 4 6 21 28 21 28 22 29 22 29 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 41 42 43 41 42 43 41 42 43 91.0801 -89.4827 -59.6248 -178.5526 62.4743 179.6931 0.7289 -178.4436 62.9566 -60.0283 -127.8206 57.0183 11.8556 -168.5669 -171.4411 72.6693 -51.9779 -167.1488 -171.8398 2.7396 178.9021 -0.5424 -0.1518 -179.5963 -178.1731 0.8485 0.8659 179.8874 58.1386 -116.2707 -120.9136 64.6771 -0.1678 -179.2574 179.2694 0.1798 178.1404 -0.9285 -0.7927 -179.8616 -179.2084 0.8253 -0.1294 179.9044 0.4408 -179.5927 179.5364 -0.497 -5.7252 173.8386 173.9285 -6.5078 179.9304 -0.4583 0.2842 179.8954 -179.3451 -0.0012 0.3185 179.6624 -0.5834 179.5752 179.7989 -0.0424 -0.6219 179.3763 -179.968 0.0301 0.2817 -179.6503 -179.8776 0.1904 0.3235 -179.7445 -179.6747 0.2573 178.1404 -62.7543 59.0039 -57.9376 61.1677 -177.0741 61.7754 -179.1193 -57.3611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 691 A 666 A 1061 691 2420.0879270456 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 666 RedAO= T EigKep= 1.09D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 6.81D-07 NBFU= 663 Berny optimization. local minimum Step number 40 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00015 0.00220 0.00473 0.00971 0.01138 0.01487 0.01543 0.01627 0.01812 0.01867 0.01946 0.02089 0.02113 0.02217 0.02222 0.02234 0.02241 0.02249 0.02259 0.02260 0.02263 0.02270 0.02282 0.02295 0.02368 0.02456 0.02600 0.02763 0.04538 0.04876 0.05653 0.05759 0.05896 0.07127 0.07900 0.09418 0.10148 0.10496 0.10707 0.11400 0.11935 0.13993 0.14840 0.15629 0.15873 0.15979 0.15993 0.15998 0.15999 0.16001 0.16003 0.16008 0.16016 0.16036 0.16068 0.16224 0.16579 0.17563 0.19552 0.21990 0.22027 0.22550 0.22959 0.23165 0.23579 0.24217 0.24517 0.24763 0.24943 0.24988 0.25094 0.25281 0.26840 0.27400 0.28918 0.29721 0.31295 0.31762 0.32707 0.33707 0.34396 0.34481 0.34522 0.34556 0.34721 0.34730 0.34760 0.34796 0.35056 0.35087 0.35294 0.35582 0.35715 0.35740 0.35760 0.35781 0.35856 0.36220 0.36697 0.38312 0.39951 0.41933 0.42443 0.42942 0.43287 0.43745 0.44192 0.45966 0.47024 0.47444 0.47631 0.47747 0.48030 0.48398 0.49642 0.52123 0.52647 0.57156 0.61976 0.80332 1.05453 1.25305 -4.83652012e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.32585 2.58595 2.73200 2.55205 2.70792 2.62489 2.59086 2.62589 2.73268 2.28556 2.40440 2.64478 2.66323 2.79233 2.64334 2.64024 2.62288 2.63065 2.04214 2.04676 2.79472 2.64876 2.64820 2.62962 2.04491 2.62705 2.04709 2.06730 2.05849 2.06660 2.05721 2.06752 2.06724 2.63727 2.04852 2.63901 2.04847 2.04947 2.86639 2.06771 2.06356 2.06834 2.06542 2.06538 2.00006 2.07899 2.07046 1.92058 1.96043 2.09847 2.08399 2.10067 2.08665 2.11237 2.08392 2.02591 2.17165 2.08543 1.97923 2.06216 2.23787 2.08831 2.09445 2.10042 2.09453 2.11026 2.07834 2.10358 2.09043 2.08917 2.12706 2.06126 2.09472 2.13432 1.95167 2.19714 2.08983 2.09447 2.09882 2.09336 2.08439 2.10543 1.92861 1.85035 1.93155 1.91748 1.91760 1.91730 1.84057 1.93723 1.93802 1.91399 1.90924 1.92296 2.09664 2.09011 2.09644 2.09396 2.09244 2.09678 2.09783 2.09253 2.09282 1.95374 1.89648 1.80746 1.95369 1.94625 1.89979 1.91282 1.93541 1.93284 1.89035 1.89421 1.89721 1.57522 -1.59036 -1.06173 -3.13859 1.06637 -3.13379 0.02938 -3.13521 1.07645 -1.06892 -2.24105 0.98792 0.24776 -2.90476 -2.86553 1.34895 -0.81765 -2.83543 -2.95920 0.08431 3.11743 -0.00057 -0.01338 -3.13138 -3.11572 0.00542 0.01499 3.13613 0.99043 -2.04905 -2.14037 1.10333 0.01989 -3.12096 3.13754 -0.00331 3.11289 -0.01729 -0.00644 -3.13662 -3.13853 -0.00057 0.00232 3.14028 0.00262 -3.13535 3.13300 -0.00496 0.20702 -2.94597 -2.95261 0.17759 3.12412 -0.00548 0.00090 -3.12870 -3.12986 0.01521 -0.00596 3.13912 0.00391 -3.13502 3.13348 -0.00545 0.00619 -3.13624 -3.13893 0.00182 -0.00370 3.13975 3.13522 -0.00451 -0.00138 3.13836 3.14105 -0.00240 3.12072 -1.07636 1.03143 -1.02820 1.05790 -3.11749 1.10491 -3.09217 -0.98438 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00004 0.00002 -0.00003 -0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00004 -0.00004 -0.00004 0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00009 -0.00008 0.00012 0.00015 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00004 -0.00001 -0.00000 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00018 0.00021 0.00016 0.00019 -0.00003 -0.00002 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 3.32584 2.58595 2.73200 2.55205 2.70791 2.62489 2.59086 2.62588 2.73268 2.28557 2.40440 2.64478 2.66323 2.79233 2.64334 2.64024 2.62288 2.63066 2.04215 2.04676 2.79472 2.64876 2.64820 2.62962 2.04491 2.62706 2.04709 2.06731 2.05849 2.06660 2.05721 2.06753 2.06724 2.63727 2.04852 2.63901 2.04847 2.04947 2.86639 2.06771 2.06356 2.06834 2.06542 2.06539 2.00007 2.07899 2.07048 1.92059 1.96045 2.09847 2.08400 2.10067 2.08665 2.11237 2.08392 2.02591 2.17164 2.08543 1.97923 2.06217 2.23785 2.08831 2.09446 2.10042 2.09453 2.11026 2.07834 2.10358 2.09043 2.08916 2.12705 2.06127 2.09473 2.13433 1.95166 2.19714 2.08983 2.09447 2.09882 2.09336 2.08439 2.10543 1.92861 1.85035 1.93155 1.91748 1.91759 1.91729 1.84058 1.93722 1.93803 1.91399 1.90924 1.92296 2.09664 2.09010 2.09644 2.09396 2.09244 2.09678 2.09783 2.09253 2.09282 1.95375 1.89648 1.80746 1.95369 1.94624 1.89979 1.91282 1.93541 1.93284 1.89035 1.89421 1.89721 1.57523 -1.59034 -1.06177 -3.13863 1.06633 -3.13374 0.02943 -3.13521 1.07644 -1.06892 -2.24113 0.98784 0.24788 -2.90460 -2.86555 1.34893 -0.81767 -2.83545 -2.95920 0.08430 3.11744 -0.00057 -0.01341 -3.13142 -3.11573 0.00542 0.01502 3.13616 0.99045 -2.04902 -2.14038 1.10333 0.01990 -3.12096 3.13755 -0.00330 3.11290 -0.01729 -0.00643 -3.13662 -3.13854 -0.00057 0.00231 3.14028 0.00262 -3.13536 3.13301 -0.00497 0.20720 -2.94576 -2.95245 0.17778 3.12409 -0.00550 0.00090 -3.12869 -3.12984 0.01523 -0.00596 3.13911 0.00392 -3.13501 3.13347 -0.00545 0.00620 -3.13623 -3.13893 0.00183 -0.00370 3.13975 3.13522 -0.00452 -0.00139 3.13835 3.14104 -0.00240 3.12070 -1.07639 1.03141 -1.02822 1.05789 -3.11750 1.10489 -3.09220 -0.98440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.000682 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.151882e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 12 13 13 14 15 15 15 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 12 9 19 10 20 11 16 7 24 16 11 9 10 11 12 13 14 14 26 27 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 25 39 40 41 42 43 1.76 1.3684 1.4457 1.3505 1.433 1.389 1.371 1.3896 1.4461 1.2095 1.2724 1.3996 1.4093 1.4776 1.3988 1.3972 1.388 1.3921 1.0807 1.0831 1.4789 1.4017 1.4014 1.3915 1.0821 1.3902 1.0833 1.094 1.0893 1.0936 1.0886 1.0941 1.0939 1.3956 1.084 1.3965 1.084 1.0845 1.5168 1.0942 1.092 1.0945 1.093 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 7 5 9 9 10 2 2 8 3 3 8 4 4 7 1 1 9 10 10 14 12 12 13 16 16 17 4 4 6 15 15 21 15 15 22 2 2 2 30 30 31 3 3 3 33 33 34 17 17 23 18 18 23 21 21 22 5 5 5 25 25 39 24 24 24 41 41 42 2 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 16 24 11 10 11 11 8 12 12 8 13 13 7 8 8 9 14 14 14 26 26 13 27 27 17 18 18 6 15 15 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 25 39 40 39 40 40 41 42 43 42 43 43 114.595 119.1176 118.6284 110.0413 112.3246 120.2337 119.404 120.3594 119.5561 121.0301 119.3997 116.0762 124.4262 119.4862 113.4013 118.153 128.2203 119.6516 120.0033 120.3452 120.0076 120.9091 119.0801 120.5264 119.7728 119.7004 121.8717 118.1015 120.0188 122.2872 111.8226 125.8868 119.7385 120.0044 120.2535 119.9406 119.4268 120.6324 110.501 106.0172 110.6695 109.8634 109.8702 109.853 105.4572 110.995 111.0406 109.6637 109.3915 110.1776 120.1287 119.7542 120.1169 119.9753 119.8883 120.1364 120.1968 119.8934 119.9097 111.9412 108.6602 103.5597 111.9384 111.5118 108.85 109.5963 110.8906 110.7436 108.3092 108.5305 108.7023 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 20 20 10 10 10 16 16 11 11 24 7 7 7 5 5 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 1 1 9 9 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 36 36 18 18 37 37 5 5 5 39 39 39 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 9 9 19 19 19 10 10 20 20 20 11 11 16 16 7 24 24 24 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 8 12 30 31 32 8 13 33 34 35 7 8 6 15 11 25 39 40 4 8 2 12 2 12 3 13 3 13 4 7 4 7 1 14 1 14 14 26 14 26 13 27 13 27 12 27 12 27 4 6 4 6 21 28 21 28 22 29 22 29 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 41 42 43 41 42 43 41 42 90.2534 -91.121 -60.8325 -179.828 61.0984 -179.5527 1.6836 -179.6341 61.6758 -61.2448 -128.4025 56.6035 14.1955 -166.4302 -164.1825 77.289 -46.8479 -162.458 -169.5496 4.8305 178.6157 -0.0325 -0.7667 -179.4149 -178.5177 0.3108 0.8588 179.6873 56.7475 -117.4021 -122.6341 63.2163 1.1398 -178.8177 179.7676 -0.1899 178.3554 -0.9908 -0.3689 -179.715 -179.8245 -0.0324 0.1328 179.9249 0.1498 -179.6424 179.5079 -0.2844 11.8613 -168.7916 -169.172 10.1751 178.9989 -0.314 0.0516 -179.2613 -179.3279 0.8717 -0.3413 179.8583 0.224 -179.6234 179.5351 -0.3123 0.3544 -179.6934 -179.8477 0.1045 -0.2118 179.8945 179.6351 -0.2587 -0.0792 179.8145 179.9687 -0.1376 178.804 -61.671 59.0967 -58.9117 60.6132 -178.619 63.3067 -177.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462224796 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7536,4.3026,-.0993;.2324,1.7474,-1.3146;-2.2359,-1.1984,1.4475;.9199,-.9997,-.6605;-2.4169,-1.4892,-1.4716;1.0454,-1.2095,1.5877;-1.0624,-1.7624,-1.3247;-1.0478,.2801,.0742;-.6767,1.5747,-.3065;-1.9607,.0851,1.13;-.4636,-.8792,-.6316;-1.2204,2.6718,.3699;-2.497,1.1942,1.7891;-2.123,2.4794,1.4066;3.0549,-.8378,.3344;1.6016,-1.0308,.5286;3.5877,-.4101,-.8894;3.9036,-1.0744,1.4242;-.3463,1.8513,-2.6354;-3.1633,-1.4717,2.5051;4.9607,-.223,-1.0169;5.275,-.8912,1.2881;5.8043,-.4647,.0682;-3.1139,-2.6707,-1.929;-3.3374,-3.6669,-.8071;-3.1953,1.0712,2.6046;-2.5373,3.3354,1.9248;2.9309,-.216,-1.7273;3.4814,-1.4025,2.3662;-.8947,.9385,-2.8863;.4904,1.9806,-3.3208;-1.0141,2.7151,-2.6974;-3.2125,-2.557,2.5747;-4.1545,-1.0725,2.2702;-2.8072,-1.0626,3.4552;5.3724,.1137,-1.9615;5.9312,-1.0792,2.1302;6.874,-.3193,-.0358;-2.5521,-3.1093,-2.7592;-4.059,-2.2788,-2.3106;-3.8849,-4.534,-1.1898;-2.3849,-4.0148,-.3994;-3.9205,-3.2165,.0001; 0.2359191 0.1570711 0.1231591 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= 677 676 676 677 677 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 666 RedAO= T EigKep= 1.26D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 6.87D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 -7.56576721e-01 -3.93516389e-01 3.55042063e-02 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 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003361811 0.006772589 0.012741181 -0.009383981 -0.001904204 0.008069252 -0.004562788 -0.007750669 -0.005400256 -0.002354306 -0.010119463 0.010547263 0.016230887 0.005034982 -0.000538106 0.003104141 0.010007739 -0.013937966 -0.013507646 -0.010148588 0.000944461 -0.001465960 -0.002077070 -0.000546779 0.003429871 0.002709050 -0.006038070 0.002059591 0.002499965 0.004997648 0.004674742 0.008817441 0.000069173 -0.001529495 -0.000946933 -0.006171443 0.002493687 0.003894204 -0.003628409 0.003317115 0.003962556 -0.001066728 0.002150138 -0.000139233 -0.001226892 -0.011292740 0.000581461 0.005588215 0.002697598 -0.004448556 0.002484610 -0.000753482 0.004415687 -0.003551540 0.005246083 -0.007757899 0.006450467 0.002721753 0.003140238 -0.010145908 -0.000767526 -0.003103347 0.003647444 -0.003345696 0.003281175 -0.001162312 -0.004550852 0.000567891 0.003077751 0.005071113 -0.010675733 -0.004345946 -0.001323925 -0.000125899 -0.004075590 -0.000393541 -0.000670142 -0.000471889 0.000412881 0.000981713 0.000657904 0.001802131 0.000015300 -0.001066089 0.001422991 -0.000284486 -0.001104394 -0.000821422 -0.000501399 -0.002506540 -0.001522285 0.000124846 0.000914380 0.000875718 0.002273370 -0.000176609 -0.000959623 -0.001594958 -0.000137563 0.001631985 -0.000526041 0.001312518 -0.001226793 0.001094092 0.001097295 -0.000268556 -0.000940676 0.001244222 -0.001125561 0.001143898 -0.000400909 -0.001342598 0.000199292 0.000895999 -0.001530909 0.000439536 0.001914147 0.001273037 0.001188988 0.000473795 0.000987480 -0.002409836 -0.000625362 -0.001575881 0.000721783 0.001145310 0.000640818 0.002257337 0.000052265 0.016230887 0.004569842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1588.14342548359 -1588.14342677219 -0.000001288593 -1588.14342676085 0.000000011335 -1588.14342679192 -0.000000031065 -1588.14342679218 -0.000000000261 -1588.14342679270 -0.000000000523 -1588.14342679277 -0.000000000065 -1588.14342679274 0.000000000033 -1588.14342679255 0.000000000182 -1588.14342679 9 1.582511317513e+03 -8.543079873210e+03 2.965625337993e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 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) PT149943.500S 2024-08-23T17:18:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.320729 -0.083475 -0.099272 0.199885 0.139160 -0.216009 -0.229533 -0.145166 -1.077641 -0.286227 0.245532 0.965897 -0.105811 -0.663929 0.610167 -0.209733 -0.152452 -0.015395 -0.254156 -0.290212 -0.529542 -0.421390 -0.134936 -0.194391 -0.445675 0.169720 0.181695 0.172801 0.165692 0.182860 0.180240 0.171502 0.186824 0.178621 0.173103 0.163673 0.163857 0.165298 0.171282 0.178648 0.156401 0.158699 0.152660 -0.00000 -101.55977 -19.19256 -19.17476 -19.16435 -19.15367 -19.13159 -14.37532 -10.32525 -10.28627 -10.25629 -10.25605 -10.23845 -10.21868 -10.21864 -10.21707 -10.20508 -10.20048 -10.19696 -10.18955 -10.18911 -10.18778 -10.18548 -10.18348 -10.18326 -10.15557 -9.47429 -7.23890 -7.22913 -7.22877 -1.13930 -1.10194 -1.08098 -1.07081 -1.04875 -0.90022 -0.89116 -0.87233 -0.84758 -0.78557 -0.77843 -0.76068 -0.75934 -0.74799 -0.70639 -0.69813 -0.69088 -0.65076 -0.63272 -0.61813 -0.60388 -0.59558 -0.56250 -0.55224 -0.54446 -0.53176 -0.52320 -0.51046 -0.49795 -0.49364 -0.48186 -0.47936 -0.47236 -0.46794 -0.46227 -0.45715 -0.45312 -0.45049 -0.44304 -0.43434 -0.42720 -0.42276 -0.41881 -0.40921 -0.40438 -0.39761 -0.38113 -0.37932 -0.36963 -0.36897 -0.36547 -0.36170 -0.35460 -0.35389 -0.34942 -0.33771 -0.32262 -0.31479 -0.30749 -0.30145 -0.29370 -0.27379 -0.27199 -0.26900 -0.25249 -0.23321 -0.06941 -0.04886 -0.02353 -0.01536 -0.00571 0.00362 0.00590 0.01230 0.01860 0.02017 0.02890 0.02967 0.03361 0.03456 0.03647 0.04089 0.04555 0.04912 0.05164 0.05650 0.06008 0.06093 0.06490 0.06656 0.06891 0.07165 0.07593 0.08214 0.08288 0.08718 0.09153 0.09383 0.09842 0.10346 0.10449 0.10528 0.10791 0.10864 0.11919 0.11953 0.12102 0.12499 0.12967 0.13319 0.13621 0.13839 0.13988 0.14175 0.14387 0.14749 0.15033 0.15245 0.15700 0.15755 0.16197 0.16527 0.16972 0.17129 0.17436 0.17491 0.17802 0.18136 0.18387 0.19022 0.19298 0.19347 0.19570 0.19726 0.20298 0.20420 0.20602 0.20731 0.21010 0.21479 0.21760 0.22068 0.22327 0.22642 0.22911 0.23104 0.23158 0.23356 0.23435 0.23743 0.23958 0.24522 0.24976 0.25041 0.25416 0.25585 0.25694 0.26186 0.26702 0.26806 0.26896 0.26954 0.27188 0.27938 0.28048 0.28178 0.28654 0.29019 0.29267 0.29377 0.29613 0.30120 0.30507 0.31248 0.31398 0.31844 0.32030 0.32476 0.32642 0.33126 0.33407 0.34197 0.34920 0.35038 0.35657 0.36034 0.36321 0.36418 0.36844 0.37048 0.37661 0.38328 0.38676 0.39249 0.40042 0.40705 0.41021 0.41076 0.42023 0.42656 0.43205 0.43664 0.44226 0.44963 0.45811 0.46347 0.46677 0.46861 0.47550 0.47884 0.48294 0.49650 0.49798 0.50231 0.50946 0.51746 0.52028 0.52450 0.52764 0.53346 0.53589 0.54101 0.54377 0.54700 0.54976 0.55623 0.55691 0.56108 0.56925 0.57311 0.57794 0.58563 0.58761 0.59013 0.59398 0.59882 0.60896 0.61637 0.61997 0.62869 0.62985 0.63485 0.64771 0.65206 0.65559 0.66344 0.66780 0.67801 0.68051 0.68207 0.68765 0.69236 0.69509 0.70219 0.70744 0.70881 0.71412 0.71910 0.72348 0.72495 0.72741 0.73091 0.73902 0.74290 0.75411 0.75524 0.75666 0.76598 0.77477 0.77709 0.78312 0.78610 0.78830 0.80676 0.81871 0.82452 0.82899 0.83391 0.83947 0.84724 0.85510 0.86533 0.86651 0.86857 0.87732 0.88021 0.88416 0.89020 0.89631 0.90798 0.91966 0.92313 0.93477 0.93701 0.95146 0.95589 0.96222 0.97067 0.98771 0.98956 0.99291 1.00059 1.00480 1.00825 1.01729 1.02359 1.02550 1.03007 1.04551 1.04806 1.05515 1.05737 1.07131 1.07348 1.07742 1.08609 1.09893 1.11657 1.11973 1.13259 1.13527 1.14409 1.15698 1.16299 1.17350 1.19088 1.19490 1.19824 1.20734 1.21259 1.22702 1.24056 1.24788 1.25542 1.26470 1.27513 1.28549 1.29626 1.30318 1.31109 1.33050 1.33620 1.35176 1.35470 1.36150 1.37861 1.38475 1.39089 1.41681 1.43064 1.43767 1.44753 1.45037 1.46494 1.47175 1.48195 1.48699 1.49171 1.50079 1.50200 1.51187 1.52493 1.52674 1.53258 1.54040 1.55056 1.55558 1.56636 1.56872 1.57717 1.58179 1.58496 1.58964 1.60163 1.60786 1.61353 1.61870 1.62418 1.63337 1.63562 1.64819 1.65273 1.66008 1.66380 1.67044 1.68081 1.69075 1.69510 1.69980 1.71512 1.71733 1.72692 1.72950 1.74011 1.74529 1.76137 1.76787 1.77596 1.78305 1.78601 1.78760 1.80481 1.80744 1.81608 1.82695 1.84064 1.84889 1.86055 1.87120 1.88607 1.89347 1.89697 1.89911 1.91513 1.92049 1.92560 1.93111 1.93769 1.94953 1.95418 1.95824 1.97222 1.98051 1.99146 1.99434 2.00105 2.01779 2.02888 2.03712 2.04608 2.04825 2.05807 2.06478 2.08339 2.08541 2.09146 2.11668 2.12857 2.13646 2.14738 2.16120 2.16845 2.18830 2.18939 2.20497 2.21388 2.22256 2.24820 2.27552 2.28224 2.29986 2.30795 2.31262 2.32249 2.33655 2.35766 2.36947 2.39249 2.39958 2.40848 2.41037 2.42321 2.43969 2.45534 2.46591 2.46760 2.47332 2.48404 2.50528 2.52533 2.52832 2.54359 2.54717 2.56733 2.57113 2.58780 2.59142 2.59838 2.60920 2.61578 2.62998 2.63619 2.64547 2.65819 2.66266 2.66311 2.66593 2.67429 2.69639 2.70321 2.70411 2.70808 2.71530 2.72150 2.74130 2.75042 2.75626 2.76279 2.76961 2.78377 2.79650 2.79830 2.80986 2.81021 2.82228 2.82859 2.83384 2.83831 2.84371 2.85857 2.86045 2.86943 2.87833 2.88529 2.89567 2.91127 2.92340 2.93262 2.94193 2.95902 2.97758 3.03044 3.03887 3.05274 3.06411 3.07749 3.08271 3.09669 3.10498 3.10724 3.12039 3.14067 3.15059 3.16248 3.18713 3.20038 3.22079 3.23193 3.23875 3.25183 3.26363 3.27646 3.29872 3.30896 3.35203 3.36012 3.36445 3.38243 3.40373 3.41614 3.44224 3.44390 3.49836 3.52683 3.54286 3.58605 3.61189 3.61446 3.63244 3.68347 3.75967 3.78150 3.79523 3.81656 3.81904 3.82812 3.83497 3.84994 3.86920 3.90347 3.98178 3.99333 4.01197 4.02803 4.04292 4.07806 4.09455 4.10967 4.14767 4.15825 4.18080 4.21285 4.24240 4.25401 4.28978 4.36056 4.36743 4.70900 4.84004 4.85029 5.07524 5.09912 5.12709 5.14247 5.21385 5.27072 5.40625 5.42001 5.47604 5.50052 5.65692 5.73776 5.79339 5.82995 5.94405 9.80926 23.54228 23.62057 23.87014 23.88270 23.90080 23.90848 23.93058 23.94204 23.94469 23.94825 23.96522 23.99206 24.02632 24.05702 24.07058 24.09541 24.15361 24.18556 25.87163 26.21394 26.69737 35.58876 49.92286 49.93508 49.98051 49.99683 50.03076 215.80682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327506 -0.079775 -0.109890 0.197846 0.125717 -0.200629 -0.248482 0.131247 -1.051138 -0.374439 0.292319 0.823863 -0.102598 -0.655799 0.625870 -0.478763 -0.067702 -0.052986 -0.256807 -0.279913 -0.540566 -0.370044 -0.145859 -0.184224 -0.455492 0.172563 0.185497 0.181445 0.169296 0.187905 0.185904 0.175169 0.188744 0.182602 0.175066 0.165582 0.166335 0.167811 0.175656 0.178569 0.156944 0.162042 0.153606 -0.00000 -8.07904716e-01 -3.29331856e-01 9.01996067e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0535 -0.8371 0.2293 2.2294 -110.4658 -158.0863 -136.3205 5.2077 -8.6574 -1.7516 24.4918 -23.1288 -1.3630 5.2077 -8.6574 -1.7516 66.5624 -42.2855 -10.4895 -56.6645 -40.1109 34.2751 -34.7861 7.5239 -3.6405 -22.3574 -5798.1176 -3976.9284 -1685.7640 121.0878 -30.7328 150.1438 14.1297 -66.7146 -66.4989 -1785.5081 -1231.2866 -892.3758 -22.9116 14.3013 34.2541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1588.1434268 3.12E-9 1.144E-5 7.3990846,-9.3302159,1.9311313,-3.5440821,-15.6246512,-6.5425526 C01 [X(C18H18Cl1N1O5)] 0.5838371 -0.2268736 -0.6139772 -0.000002064 -0.000001637 0.000020060 0.000022148 -0.000008559 0.000007704 0.000021580 -0.000010798 0.000027266 -0.000028791 -0.000010997 0.000019013 -0.000027179 0.000006793 0.000012576 -0.000020204 0.000006760 -0.000044411 0.000016807 -0.000032875 -0.000027864 0.000005716 -0.000004699 0.000016939 -0.000006265 -0.000002495 -0.000025553 0.000006519 -0.000000954 0.000011049 0.000020310 0.000042865 0.000000085 0.000001321 -0.000006771 -0.000006872 0.000009296 0.000006615 0.000001746 -0.000006018 -0.000015358 -0.000003045 -0.000029849 0.000002930 0.000009651 0.000012150 -0.000002767 0.000007823 0.000008498 -0.000001267 -0.000002557 0.000007129 0.000009307 -0.000008010 -0.000009373 0.000004958 0.000001546 -0.000001639 0.000002653 0.000005203 -0.000008757 0.000006836 -0.000005436 -0.000000085 0.000004979 0.000001989 0.000000163 0.000012597 -0.000004780 -0.000000112 -0.000003693 0.000005824 -0.000004354 -0.000005674 -0.000014526 0.000008668 -0.000008488 0.000000547 0.000006893 -0.000003353 0.000007486 0.000000680 0.000003772 -0.000007448 0.000005973 0.000006518 -0.000008177 -0.000002544 -0.000008044 -0.000003925 -0.000007608 0.000000766 -0.000001720 -0.000000912 -0.000003546 0.000003300 0.000000176 -0.000000086 0.000001292 0.000012017 -0.000000502 0.000008534 0.000006467 -0.000001278 -0.000001537 -0.000001274 0.000003753 -0.000005825 0.000001607 0.000008736 -0.000008074 -0.000001004 0.000009275 -0.000006213 -0.000007688 -0.000005265 0.000001531 -0.000004113 -0.000001359 0.000001959 -0.000002664 -0.000002247 0.000002840 -0.000003413 0.000001923 0.000005101 0.000001793 0.000000678 0.000004911 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3537,2.4891,2.5802;.7388,.0188,2.0629;1.2719,-.0479,-2.6393;-1.0638,-1.1924,.1313;1.9228,-2.4616,-1.0938;-1.7181,.3848,-1.3513;.5677,-2.3893,-.7949;1.0475,-.0098,-.3088;1.2854,.577,.9394;1.5791,.5697,-1.4783;.2231,-1.2334,-.3899;2.0555,1.7423,1.0147;2.3507,1.7304,-1.3811;2.5827,2.31,-.1369;-3.1301,-.1182,.5195;-1.9339,-.2439,-.3409;-3.1959,-.713,1.787;-4.2088,.6393,.0437;1.5709,-.9717,2.7084;1.7864,.4809,-3.8678;-4.3357,-.5487,2.5683;-5.3468,.7943,.827;-5.4108,.2014,2.0897;2.1937,-3.6422,-1.8838;1.7846,-3.4605,-3.3331;2.7657,2.1966,-2.2633;3.1767,3.2131,-.0679;-2.3581,-1.2879,2.1592;-4.1468,1.0966,-.9363;1.7681,-1.8072,2.0303;1.0069,-1.3213,3.5722;2.5153,-.5282,3.0362;1.4021,-.1731,-4.6486;2.8803,.4604,-3.8757;1.4268,1.4999,-4.0379;-4.3843,-1.0034,3.5511;-6.1827,1.3763,.456;-6.2979,.3256,2.7011;1.6902,-4.4963,-1.4209;3.2733,-3.7735,-1.7859;2.0254,-4.366,-3.8988;.7097,-3.2802,-3.415;2.3165,-2.6183,-3.7828; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Benzoximate CONF50 octanol EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3537,2.4891,2.5802;.7388,.0188,2.0629;1.2719,-.0479,-2.6393;-1.0638,-1.1924,.1313;1.9228,-2.4616,-1.0938;-1.7181,.3848,-1.3513;.5677,-2.3893,-.7949;1.0474,-.0098,-.3088;1.2854,.577,.9394;1.5791,.5697,-1.4783;.2231,-1.2334,-.3899;2.0555,1.7423,1.0147;2.3507,1.7304,-1.3811;2.5827,2.31,-.1369;-3.1301,-.1182,.5195;-1.9339,-.2439,-.3409;-3.1959,-.713,1.787;-4.2088,.6393,.0437;1.5709,-.9717,2.7084;1.7864,.4809,-3.8678;-4.3357,-.5487,2.5683;-5.3468,.7943,.827;-5.4108,.2014,2.0897;2.1937,-3.6422,-1.8838;1.7846,-3.4605,-3.3331;2.7657,2.1966,-2.2633;3.1767,3.2131,-.0679;-2.3581,-1.2879,2.1592;-4.1468,1.0966,-.9363;1.7681,-1.8072,2.0303;1.0069,-1.3213,3.5722;2.5153,-.5282,3.0362;1.4021,-.1731,-4.6486;2.8803,.4604,-3.8757;1.4268,1.4999,-4.0379;-4.3843,-1.0034,3.5511;-6.1827,1.3763,.456;-6.2979,.3256,2.7011;1.6902,-4.4963,-1.4209;3.2733,-3.7735,-1.7859;2.0254,-4.366,-3.8988;.7097,-3.2802,-3.415;2.3165,-2.6183,-3.7828; Optimization Benzoximate CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 12 13 13 14 15 15 15 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 12 9 19 10 20 11 16 7 24 16 11 9 10 11 12 13 14 14 26 27 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 25 39 40 41 42 43 1.76 1.3684 1.4457 1.3505 1.433 1.389 1.371 1.3896 1.4461 1.2095 1.2724 1.3996 1.4093 1.4776 1.3988 1.3972 1.388 1.3921 1.0807 1.0831 1.4789 1.4017 1.4014 1.3915 1.0821 1.3902 1.0833 1.094 1.0893 1.0936 1.0886 1.0941 1.0939 1.3956 1.084 1.3965 1.084 1.0845 1.5168 1.0942 1.092 1.0945 1.093 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 10 11 7 5 9 9 10 2 2 8 3 3 8 4 4 7 1 1 9 10 10 14 12 12 13 16 16 17 4 4 6 15 15 21 15 15 22 2 2 2 30 30 31 3 3 3 33 33 34 17 17 23 18 18 23 21 21 22 5 5 5 25 25 39 24 24 24 41 41 42 2 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 16 24 11 10 11 11 8 12 12 8 13 13 7 8 8 9 14 14 14 26 26 13 27 27 17 18 18 6 15 15 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 25 39 40 39 40 40 41 42 43 42 43 43 114.595 119.1176 118.6284 110.0413 112.3246 120.2337 119.404 120.3594 119.5561 121.0301 119.3997 116.0762 124.4262 119.4862 113.4013 118.153 128.2203 119.6516 120.0033 120.3452 120.0076 120.9091 119.0801 120.5264 119.7728 119.7004 121.8717 118.1015 120.0188 122.2872 111.8226 125.8868 119.7385 120.0044 120.2535 119.9406 119.4268 120.6324 110.501 106.0172 110.6695 109.8634 109.8702 109.853 105.4572 110.995 111.0406 109.6637 109.3915 110.1776 120.1287 119.7542 120.1169 119.9753 119.8883 120.1364 120.1968 119.8934 119.9097 111.9412 108.6602 103.5597 111.9384 111.5118 108.85 109.5963 110.8906 110.7436 108.3092 108.5305 108.7023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 9 9 9 20 20 10 10 10 16 16 11 11 24 7 7 7 5 5 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 1 1 9 9 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 36 36 18 18 37 37 5 5 5 39 39 39 40 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 9 9 19 19 19 10 10 20 20 20 11 11 16 16 7 24 24 24 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 8 12 30 31 32 8 13 33 34 35 7 8 6 15 11 25 39 40 4 8 2 12 2 12 3 13 3 13 4 7 4 7 1 14 1 14 14 26 14 26 13 27 13 27 12 27 12 27 4 6 4 6 21 28 21 28 22 29 22 29 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 41 42 43 41 42 43 41 42 43 90.2534 -91.121 -60.8325 -179.828 61.0984 -179.5527 1.6836 -179.6341 61.6758 -61.2448 -128.4025 56.6035 14.1955 -166.4302 -164.1825 77.289 -46.8479 -162.458 -169.5496 4.8305 178.6157 -0.0325 -0.7667 -179.4149 -178.5177 0.3108 0.8588 179.6873 56.7475 -117.4021 -122.6341 63.2163 1.1398 -178.8177 179.7676 -0.1899 178.3554 -0.9908 -0.3689 -179.715 -179.8245 -0.0324 0.1328 179.9249 0.1498 -179.6424 179.5079 -0.2844 11.8613 -168.7916 -169.172 10.1751 178.9989 -0.314 0.0516 -179.2613 -179.3279 0.8717 -0.3413 179.8583 0.224 -179.6234 179.5351 -0.3123 0.3544 -179.6934 -179.8477 0.1045 -0.2118 179.8945 179.6351 -0.2587 -0.0792 179.8145 179.9687 -0.1376 178.804 -61.671 59.0967 -58.9117 60.6132 -178.619 63.3067 -177.1684 -56.4006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00283 0.00301 0.00362 0.00426 0.00701 0.00840 0.00866 0.01188 0.01499 0.01546 0.01576 0.01714 0.01762 0.01808 0.01931 0.02101 0.02158 0.02268 0.02338 0.02512 0.02518 0.02737 0.02745 0.02802 0.02839 0.02882 0.02926 0.03293 0.03902 0.04370 0.04428 0.04587 0.05928 0.06886 0.08365 0.08421 0.08499 0.08520 0.08581 0.09670 0.10811 0.11365 0.11403 0.11739 0.12086 0.12148 0.12222 0.12288 0.12527 0.12550 0.12810 0.13298 0.15608 0.16163 0.16309 0.17696 0.18010 0.18449 0.18570 0.18646 0.18989 0.19109 0.19351 0.19542 0.19619 0.19706 0.20113 0.20387 0.20735 0.21371 0.22088 0.23257 0.23929 0.24355 0.25082 0.25739 0.27155 0.27469 0.30038 0.30375 0.30730 0.32067 0.32617 0.33050 0.33103 0.33146 0.33351 0.33415 0.33518 0.33574 0.34055 0.34225 0.34343 0.35168 0.35249 0.35366 0.35608 0.35705 0.35834 0.35872 0.36035 0.36168 0.36335 0.36625 0.37026 0.37948 0.39329 0.41411 0.42581 0.43744 0.44282 0.45243 0.46072 0.46258 0.46361 0.46828 0.48714 0.50495 0.50996 0.55127 0.74512 0.82911 Angle between quadratic step and forces= 57.98 degrees. 1 2 3 4 0.09957838 0.01222920 0.00009933 0.00000001 0.00331848 0.00003354 0.00000214 0.00000214 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.32585 2.58595 2.73200 2.55205 2.70792 2.62489 2.59086 2.62589 2.73268 2.28556 2.40440 2.64478 2.66323 2.79233 2.64334 2.64024 2.62288 2.63065 2.04214 2.04676 2.79472 2.64876 2.64820 2.62962 2.04491 2.62705 2.04709 2.06730 2.05849 2.06660 2.05721 2.06752 2.06724 2.63727 2.04852 2.63901 2.04847 2.04947 2.86639 2.06771 2.06356 2.06834 2.06542 2.06538 2.00006 2.07899 2.07046 1.92058 1.96043 2.09847 2.08399 2.10067 2.08665 2.11237 2.08392 2.02591 2.17165 2.08543 1.97923 2.06216 2.23787 2.08831 2.09445 2.10042 2.09453 2.11026 2.07834 2.10358 2.09043 2.08917 2.12706 2.06126 2.09472 2.13432 1.95167 2.19714 2.08983 2.09447 2.09882 2.09336 2.08439 2.10543 1.92861 1.85035 1.93155 1.91748 1.91760 1.91730 1.84057 1.93723 1.93802 1.91399 1.90924 1.92296 2.09664 2.09011 2.09644 2.09396 2.09244 2.09678 2.09783 2.09253 2.09282 1.95374 1.89648 1.80746 1.95369 1.94625 1.89979 1.91282 1.93541 1.93284 1.89035 1.89421 1.89721 1.57522 -1.59036 -1.06173 -3.13859 1.06637 -3.13379 0.02938 -3.13521 1.07645 -1.06892 -2.24105 0.98792 0.24776 -2.90476 -2.86553 1.34895 -0.81765 -2.83543 -2.95920 0.08431 3.11743 -0.00057 -0.01338 -3.13138 -3.11572 0.00542 0.01499 3.13613 0.99043 -2.04905 -2.14037 1.10333 0.01989 -3.12096 3.13754 -0.00331 3.11289 -0.01729 -0.00644 -3.13662 -3.13853 -0.00057 0.00232 3.14028 0.00262 -3.13535 3.13300 -0.00496 0.20702 -2.94597 -2.95261 0.17759 3.12412 -0.00548 0.00090 -3.12870 -3.12986 0.01521 -0.00596 3.13912 0.00391 -3.13502 3.13348 -0.00545 0.00619 -3.13624 -3.13893 0.00182 -0.00370 3.13975 3.13522 -0.00451 -0.00138 3.13836 3.14105 -0.00240 3.12072 -1.07636 1.03143 -1.02820 1.05790 -3.11749 1.10491 -3.09217 -0.98438 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00004 0.00002 -0.00003 -0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00005 0.00006 0.00005 0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-2.83580 -2.95795 0.08494 3.12674 0.00442 -0.00226 -3.12458 -3.12482 -0.00007 0.00402 3.12877 0.98344 -2.05642 -2.14551 1.09782 0.01517 -3.12695 3.13723 -0.00489 3.11939 -0.01335 -0.00387 -3.13662 -3.14115 -0.00125 0.00097 3.14086 0.00345 -3.13645 3.13635 -0.00355 0.21247 -2.93795 -2.95622 0.17655 3.11455 -0.01261 0.00055 -3.12661 -3.12021 0.02318 -0.00522 3.13816 0.00294 -3.13428 3.13007 -0.00715 0.00638 -3.13744 -3.13703 0.00234 -0.00179 -3.14132 3.13541 -0.00412 -0.00289 3.13663 3.14093 -0.00273 3.12344 -1.07394 1.03375 -1.02600 1.05981 -3.11569 1.10723 -3.09015 -0.98247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.622847 0.109529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.908151e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 691 A 666 A 666 1061 691 95 95 2406.8427677934 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469099776 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.996349 0.000000 5.903395 4.732776 0.000000 5.588361 2.906401 3.800259 0.000000 6.180142 4.185549 2.939068 3.468639 0.000000 6.038603 4.222241 3.284232 2.261423 4.628617 0.000000 6.195193 3.740994 3.062678 2.225344 1.389561 3.637290 0.000000 4.036959 2.391817 2.341629 2.459604 2.719179 2.981757 2.475609 0.000000 2.736777 1.368427 3.632847 3.049948 3.711241 3.782199 3.510231 1.399558 0.000000 4.555806 3.680937 1.350488 3.561015 3.074860 3.304820 3.200899 1.409320 2.435424 0.000000 5.217095 2.801762 2.750541 1.389033 2.211997 2.703922 1.272353 1.477635 2.484519 2.504922 0.000000 1.759964 2.408870 4.143742 4.372934 4.704907 4.656283 4.749549 2.416081 1.398794 2.795858 3.766320 0.000000 4.033296 4.169979 2.430902 4.742255 4.223612 4.285605 4.527139 2.424169 2.801751 1.397153 3.780672 2.413956 0.000000 2.732571 3.672684 3.679712 5.063202 4.911196 4.866061 5.155306 2.787135 2.417598 2.415644 4.264715 1.387968 1.392082 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5.250407 2.722224 5.646642 4.876165 4.921244 5.293197 3.411828 3.882196 2.161249 4.662559 3.384691 1.080656 2.137299 6.918303 5.633629 7.772471 7.509416 6.015247 2.545013 9.017191 8.793694 9.475489 5.878971 5.840362 0.000000 2.865993 4.548314 4.568856 6.118006 5.901450 5.797045 6.222739 3.870231 3.397172 3.395432 5.347794 2.143020 2.145948 1.083101 7.156726 6.176076 7.711352 7.821964 5.272459 4.882317 8.805454 8.905167 9.352613 7.159488 7.558855 2.453962 0.000000 6.053403 3.362637 6.143253 2.407542 5.503188 3.940938 4.301104 4.395651 4.270853 5.672989 3.628062 5.474574 6.619341 6.529008 2.156992 2.742287 1.082118 3.408007 3.979758 7.525212 2.150506 3.878547 3.397377 6.527361 7.214338 7.612650 7.473438 0.000000 7.520745 5.833224 5.794176 3.985549 7.037432 2.564679 5.864971 5.347738 5.770333 5.775587 4.982337 6.533916 6.543439 6.884629 2.151510 2.654924 3.405237 1.083274 7.089033 6.646442 3.876228 2.154231 3.399448 7.972168 7.854515 7.124143 7.672530 4.297391 0.000000 4.370816 2.096346 5.014665 3.464614 3.195700 5.328596 3.124373 3.036684 2.666027 4.242133 2.928059 3.703091 4.948959 4.723560 5.397000 4.665962 5.088977 6.756887 1.093971 6.326387 6.255306 7.670601 7.454848 4.343776 5.612455 5.954899 5.620523 4.160690 7.226288 0.000000 4.161394 2.036110 6.346277 4.017964 4.889956 5.880290 4.517267 4.096828 3.257766 5.423189 4.039851 4.126225 5.971120 5.424668 5.280259 5.012147 4.606546 6.595296 1.089306 7.694756 5.490656 7.237529 6.760410 6.046779 7.270823 7.037206 6.206386 3.649753 7.261814 1.786943 0.000000 3.055841 2.098136 5.829886 4.657123 4.598491 6.164823 4.683380 3.689417 2.670322 4.739387 4.181994 3.074486 4.963923 4.257690 6.194507 5.592897 5.849095 7.451930 1.093596 7.015245 6.866907 8.272979 8.015669 5.831489 7.049799 5.964156 4.906085 5.009556 7.924897 1.790527 1.786523 0.000000 7.762033 6.746939 2.017432 5.474296 4.259697 4.573727 4.523178 4.357393 5.639331 3.261034 4.544392 6.014081 3.898729 5.283555 6.874151 5.448876 7.927869 7.359388 7.402181 1.088630 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6.388367 5.400617 6.935113 10.070174 10.491669 9.880736 0.000000 8.866841 7.234155 8.196411 5.736503 9.101152 4.917594 7.830246 7.401474 7.526287 8.039792 6.968566 8.265253 8.736079 8.834955 3.399433 4.616611 3.880463 2.146979 8.408659 9.110644 3.402814 1.084004 2.155304 10.041135 10.061356 9.388383 9.552354 4.962550 2.482317 8.707980 8.287241 9.270360 9.272965 10.086649 8.838280 4.298512 0.000000 8.918875 7.072317 9.271597 6.025315 9.473658 6.115646 8.168807 7.945242 7.789324 8.920480 7.382994 8.638920 9.666259 9.531972 3.871881 5.350087 3.396582 3.394813 7.975078 10.417823 2.152335 2.153335 1.084535 10.434181 10.773753 10.502179 10.284677 4.291810 4.295714 8.370156 7.538645 8.860806 10.656383 11.292141 10.318185 2.480036 2.481526 0.000000 8.077428 5.781640 4.631158 4.572699 2.073858 5.953671 2.468059 4.666747 5.610058 5.067523 3.723139 6.707078 6.261766 6.983620 6.794739 5.690594 6.962654 7.957264 5.430273 5.546934 8.234581 9.086458 9.209648 1.094186 2.176735 6.830864 7.967084 6.284835 8.098527 4.375827 5.956437 6.024266 5.402896 5.657845 6.547699 8.591924 9.999694 10.200593 0.000000 7.689567 5.968094 4.314419 5.398931 2.006003 6.511103 3.196664 4.615415 5.505089 4.672106 4.207722 6.304790 5.595420 6.340800 7.725303 6.454521 7.998983 8.877101 5.563012 4.964371 9.341038 10.099475 10.307029 1.091991 2.169787 6.010639 7.195379 7.311244 8.916173 4.549240 6.313492 5.861670 4.965862 4.737942 6.024133 9.736369 10.998367 11.337769 1.778138 0.000000 9.438119 7.511520 4.560748 5.988072 3.391895 6.563052 3.958086 5.728994 6.956199 5.515395 5.037273 7.839291 6.603901 7.683248 8.009065 6.732468 8.540239 8.914177 7.441948 4.852910 9.841668 10.164272 10.584023 2.147644 1.094519 6.803743 8.569952 8.086309 8.758601 6.462790 8.131672 7.941169 4.304849 4.901641 5.898074 10.387153 10.923050 11.612423 2.503823 2.524364 0.000000 8.481166 6.394609 3.371286 4.481155 2.743953 4.856446 2.771046 4.523080 5.845486 4.396421 3.684771 6.830706 5.651191 6.745733 6.342168 5.065319 6.993269 7.177555 6.600505 3.938267 8.289556 8.442634 8.937824 2.162796 1.092971 5.962276 7.710504 6.667214 6.991862 5.739434 7.262730 7.242301 3.414006 4.349231 4.873581 8.925234 9.174643 9.975769 2.533105 3.077214 1.773179 0.000000 8.159336 6.604163 3.000934 5.364709 2.722149 5.586444 3.469640 4.525876 5.794119 4.002227 4.220457 6.488339 4.967962 6.136110 7.377410 5.962371 8.064744 8.236142 6.738157 3.145307 9.427137 9.571980 10.106877 2.160945 1.092954 5.068883 6.967434 7.676486 7.979799 5.894990 7.582493 7.134858 2.750405 3.131264 4.220919 10.064567 10.303478 11.176604 3.081842 2.497531 1.775637 1.776292 0.000000 C18H18ClNO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7536,4.3026,-.0993;.2324,1.7474,-1.3146;-2.2359,-1.1984,1.4475;.9199,-.9997,-.6605;-2.4169,-1.4892,-1.4716;1.0454,-1.2095,1.5877;-1.0624,-1.7624,-1.3247;-1.0478,.2801,.0742;-.6767,1.5747,-.3065;-1.9607,.0851,1.13;-.4636,-.8792,-.6316;-1.2204,2.6718,.3699;-2.497,1.1942,1.7891;-2.123,2.4794,1.4066;3.0549,-.8378,.3344;1.6016,-1.0308,.5286;3.5877,-.4101,-.8894;3.9036,-1.0744,1.4242;-.3463,1.8513,-2.6354;-3.1633,-1.4717,2.5051;4.9607,-.223,-1.0169;5.275,-.8912,1.2881;5.8043,-.4647,.0682;-3.1139,-2.6707,-1.929;-3.3374,-3.6669,-.8071;-3.1953,1.0712,2.6046;-2.5373,3.3354,1.9248;2.9309,-.216,-1.7273;3.4814,-1.4025,2.3662;-.8947,.9385,-2.8863;.4904,1.9806,-3.3208;-1.0141,2.7151,-2.6974;-3.2125,-2.557,2.5747;-4.1545,-1.0725,2.2702;-2.8072,-1.0626,3.4552;5.3724,.1137,-1.9615;5.9312,-1.0792,2.1302;6.874,-.3193,-.0358;-2.5521,-3.1093,-2.7592;-4.059,-2.2788,-2.3106;-3.8849,-4.534,-1.1898;-2.3849,-4.0148,-.3994;-3.9205,-3.2165,.0001; 0.2359191 0.1570711 0.1231591 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= 666 RedAO= T EigKep= 1.26D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 6.87D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14342679248 -1588.14342679 1 1.582511317417e+03 -8.543079870893e+03 2.965625335772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13312 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 760000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 2.86D+02 7.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 5.16D+01 1.77D+00. 129 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 4.44D-01 7.02D-02. 129 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 2.29D-03 4.12D-03. 129 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 6.86D-06 2.16D-04. 118 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 1.25D-08 1.06D-05. 54 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 1.99D-11 3.70D-07. 4 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 3.02D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 821 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.658 33.526 333.797 -27.025 -11.672 332.121 401.762 33.333 367.238 -34.786 -15.645 378.787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31849.800S 2024-08-23T18:25:05.000 -101.55977 -19.19256 -19.17476 -19.16435 -19.15367 -19.13159 -14.37532 -10.32525 -10.28627 -10.25629 -10.25605 -10.23845 -10.21868 -10.21864 -10.21707 -10.20508 -10.20048 -10.19696 -10.18955 -10.18911 -10.18778 -10.18548 -10.18348 -10.18326 -10.15557 -9.47429 -7.23890 -7.22913 -7.22877 -1.13930 -1.10194 -1.08098 -1.07081 -1.04875 -0.90022 -0.89116 -0.87233 -0.84758 -0.78557 -0.77843 -0.76068 -0.75934 -0.74799 -0.70639 -0.69813 -0.69088 -0.65076 -0.63272 -0.61813 -0.60388 -0.59558 -0.56250 -0.55224 -0.54446 -0.53176 -0.52320 -0.51046 -0.49795 -0.49364 -0.48186 -0.47936 -0.47236 -0.46794 -0.46227 -0.45715 -0.45312 -0.45049 -0.44304 -0.43434 -0.42720 -0.42276 -0.41881 -0.40921 -0.40438 -0.39761 -0.38113 -0.37932 -0.36963 -0.36897 -0.36547 -0.36170 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1.99434 2.00105 2.01779 2.02888 2.03712 2.04608 2.04825 2.05807 2.06478 2.08339 2.08541 2.09146 2.11668 2.12857 2.13646 2.14738 2.16120 2.16845 2.18830 2.18939 2.20497 2.21388 2.22256 2.24820 2.27552 2.28224 2.29986 2.30795 2.31262 2.32249 2.33655 2.35766 2.36947 2.39249 2.39958 2.40848 2.41037 2.42321 2.43969 2.45534 2.46591 2.46760 2.47332 2.48404 2.50528 2.52533 2.52832 2.54359 2.54717 2.56733 2.57113 2.58780 2.59142 2.59838 2.60920 2.61578 2.62998 2.63619 2.64547 2.65819 2.66266 2.66311 2.66593 2.67429 2.69639 2.70321 2.70411 2.70808 2.71530 2.72150 2.74130 2.75042 2.75626 2.76279 2.76961 2.78377 2.79650 2.79830 2.80986 2.81021 2.82228 2.82859 2.83384 2.83831 2.84371 2.85857 2.86045 2.86943 2.87833 2.88529 2.89567 2.91127 2.92340 2.93262 2.94193 2.95902 2.97758 3.03044 3.03887 3.05274 3.06411 3.07749 3.08271 3.09669 3.10498 3.10724 3.12039 3.14067 3.15059 3.16248 3.18713 3.20038 3.22079 3.23193 3.23875 3.25183 3.26363 3.27646 3.29872 3.30896 3.35203 3.36012 3.36445 3.38243 3.40373 3.41614 3.44224 3.44390 3.49836 3.52683 3.54286 3.58605 3.61189 3.61446 3.63244 3.68347 3.75967 3.78150 3.79523 3.81656 3.81904 3.82812 3.83497 3.84994 3.86920 3.90347 3.98178 3.99333 4.01197 4.02803 4.04292 4.07806 4.09455 4.10967 4.14767 4.15825 4.18080 4.21285 4.24240 4.25401 4.28978 4.36056 4.36743 4.70900 4.84004 4.85029 5.07524 5.09912 5.12709 5.14247 5.21385 5.27072 5.40625 5.42001 5.47604 5.50052 5.65692 5.73776 5.79339 5.82995 5.94405 9.80926 23.54228 23.62057 23.87014 23.88270 23.90080 23.90848 23.93058 23.94204 23.94469 23.94825 23.96522 23.99206 24.02632 24.05702 24.07058 24.09541 24.15361 24.18556 25.87163 26.21394 26.69737 35.58876 49.92286 49.93508 49.98051 49.99683 50.03076 215.80682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327507 -0.079775 -0.109890 0.197846 0.125717 -0.200629 -0.248482 0.131247 -1.051138 -0.374439 0.292318 0.823863 -0.102598 -0.655799 0.625870 -0.478763 -0.067702 -0.052986 -0.256807 -0.279913 -0.540566 -0.370044 -0.145859 -0.184224 -0.455492 0.172563 0.185497 0.181445 0.169296 0.187905 0.185904 0.175169 0.188744 0.182602 0.175066 0.165582 0.166336 0.167811 0.175656 0.178569 0.156944 0.162042 0.153606 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O O O N C C C C C C C C C C C C C C C C C C 0.327507 -0.079775 -0.109890 0.197846 0.125717 -0.200629 -0.248482 0.131247 -1.051138 -0.374439 0.292318 0.823863 0.069966 -0.470301 0.625870 -0.478763 0.113743 0.116310 0.292171 0.266498 -0.374984 -0.203709 0.021952 0.170001 0.017101 0.00000 -8.07904853e-01 -3.29331887e-01 9.01992873e-02 3.75657683e+02 3.35256641e+01 3.33796875e+02 -2.70253884e+01 -1.16720280e+01 3.32120934e+02 -14.8734 -0.0004 0.0004 0.0012 3.9171 7.3227 14.7920 21.1359 33.8094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9349 19.4411 33.5558 40.0391 45.8973 48.6159 69.9208 83.7625 87.2864 98.7200 107.0693 126.8150 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 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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 Benzoximate CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 691 A 666 A 666 1061 691 95 95 2406.8427677934 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469099776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.996349 0.000000 5.903395 4.732776 0.000000 5.588361 2.906401 3.800259 0.000000 6.180142 4.185549 2.939068 3.468639 0.000000 6.038603 4.222241 3.284232 2.261423 4.628617 0.000000 6.195193 3.740994 3.062678 2.225344 1.389561 3.637290 0.000000 4.036959 2.391817 2.341629 2.459604 2.719179 2.981757 2.475609 0.000000 2.736777 1.368427 3.632847 3.049948 3.711241 3.782199 3.510231 1.399558 0.000000 4.555806 3.680937 1.350488 3.561015 3.074860 3.304820 3.200899 1.409320 2.435424 0.000000 5.217095 2.801762 2.750541 1.389033 2.211997 2.703922 1.272353 1.477635 2.484519 2.504922 0.000000 1.759964 2.408870 4.143742 4.372934 4.704907 4.656283 4.749549 2.416081 1.398794 2.795858 3.766320 0.000000 4.033296 4.169979 2.430902 4.742255 4.223612 4.285605 4.527139 2.424169 2.801751 1.397153 3.780672 2.413956 0.000000 2.732571 3.672684 3.679712 5.063202 4.911196 4.866061 5.155306 2.787135 2.417598 2.415644 4.264715 1.387968 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6.993269 7.177555 6.600505 3.938267 8.289556 8.442634 8.937824 2.162796 1.092971 5.962276 7.710504 6.667214 6.991862 5.739434 7.262730 7.242301 3.414006 4.349231 4.873581 8.925234 9.174643 9.975769 2.533105 3.077214 1.773179 0.000000 8.159336 6.604163 3.000934 5.364709 2.722149 5.586444 3.469640 4.525876 5.794119 4.002227 4.220457 6.488339 4.967962 6.136110 7.377410 5.962371 8.064744 8.236142 6.738157 3.145307 9.427137 9.571980 10.106877 2.160945 1.092954 5.068883 6.967434 7.676486 7.979799 5.894990 7.582493 7.134858 2.750405 3.131264 4.220919 10.064567 10.303478 11.176604 3.081842 2.497531 1.775637 1.776292 0.000000 C18H18ClNO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 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0.2359191 0.1570711 0.1231591 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= 666 RedAO= T EigKep= 1.26D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 6.87D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14342679258 -1588.14342679263 -0.000000000053 -1588.14342679 2 1.582511317514e+03 -8.543079870673e+03 2.965625335455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 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. PT434.800S 2024-08-23T18:26:01.000 -101.55977 -19.19256 -19.17476 -19.16435 -19.15367 -19.13159 -14.37532 -10.32525 -10.28627 -10.25629 -10.25605 -10.23845 -10.21868 -10.21864 -10.21707 -10.20508 -10.20048 -10.19696 -10.18955 -10.18911 -10.18778 -10.18548 -10.18348 -10.18326 -10.15557 -9.47429 -7.23890 -7.22913 -7.22877 -1.13930 -1.10194 -1.08098 -1.07081 -1.04875 -0.90022 -0.89116 -0.87233 -0.84758 -0.78557 -0.77843 -0.76068 -0.75934 -0.74799 -0.70639 -0.69813 -0.69088 -0.65076 -0.63272 -0.61813 -0.60388 -0.59558 -0.56250 -0.55224 -0.54446 -0.53176 -0.52320 -0.51046 -0.49795 -0.49364 -0.48186 -0.47936 -0.47236 -0.46794 -0.46227 -0.45715 -0.45312 -0.45049 -0.44304 -0.43434 -0.42720 -0.42276 -0.41881 -0.40921 -0.40438 -0.39761 -0.38113 -0.37932 -0.36963 -0.36897 -0.36547 -0.36170 -0.35460 -0.35389 -0.34942 -0.33771 -0.32262 -0.31479 -0.30749 -0.30145 -0.29370 -0.27379 -0.27199 -0.26900 -0.25249 -0.23321 -0.06941 -0.04886 -0.02353 -0.01536 -0.00571 0.00362 0.00590 0.01230 0.01860 0.02017 0.02890 0.02967 0.03361 0.03456 0.03647 0.04089 0.04555 0.04912 0.05164 0.05650 0.06008 0.06093 0.06490 0.06656 0.06891 0.07165 0.07593 0.08214 0.08288 0.08718 0.09153 0.09383 0.09842 0.10346 0.10449 0.10528 0.10791 0.10864 0.11919 0.11953 0.12102 0.12499 0.12967 0.13319 0.13621 0.13839 0.13988 0.14175 0.14387 0.14749 0.15033 0.15245 0.15700 0.15755 0.16197 0.16527 0.16972 0.17129 0.17436 0.17491 0.17802 0.18136 0.18387 0.19022 0.19298 0.19347 0.19570 0.19726 0.20298 0.20420 0.20602 0.20731 0.21010 0.21479 0.21760 0.22068 0.22327 0.22642 0.22911 0.23104 0.23158 0.23356 0.23435 0.23743 0.23958 0.24522 0.24976 0.25041 0.25416 0.25585 0.25694 0.26186 0.26702 0.26806 0.26896 0.26954 0.27188 0.27938 0.28048 0.28178 0.28654 0.29019 0.29267 0.29377 0.29613 0.30120 0.30507 0.31248 0.31398 0.31844 0.32030 0.32476 0.32642 0.33126 0.33407 0.34197 0.34920 0.35038 0.35657 0.36034 0.36321 0.36418 0.36844 0.37048 0.37661 0.38328 0.38676 0.39249 0.40042 0.40705 0.41021 0.41076 0.42023 0.42656 0.43205 0.43664 0.44226 0.44963 0.45811 0.46347 0.46677 0.46861 0.47550 0.47884 0.48294 0.49650 0.49798 0.50231 0.50946 0.51746 0.52028 0.52450 0.52764 0.53346 0.53589 0.54101 0.54377 0.54700 0.54976 0.55623 0.55691 0.56108 0.56925 0.57311 0.57794 0.58563 0.58761 0.59013 0.59398 0.59882 0.60896 0.61637 0.61997 0.62869 0.62985 0.63485 0.64771 0.65206 0.65559 0.66344 0.66780 0.67801 0.68051 0.68207 0.68765 0.69236 0.69509 0.70219 0.70744 0.70881 0.71412 0.71910 0.72348 0.72495 0.72741 0.73091 0.73902 0.74290 0.75411 0.75524 0.75666 0.76598 0.77477 0.77709 0.78312 0.78610 0.78830 0.80676 0.81871 0.82452 0.82899 0.83391 0.83947 0.84724 0.85510 0.86533 0.86651 0.86857 0.87732 0.88021 0.88416 0.89020 0.89631 0.90798 0.91966 0.92313 0.93477 0.93701 0.95146 0.95589 0.96222 0.97067 0.98771 0.98956 0.99291 1.00059 1.00480 1.00825 1.01729 1.02359 1.02550 1.03007 1.04551 1.04806 1.05515 1.05737 1.07131 1.07348 1.07742 1.08609 1.09893 1.11657 1.11973 1.13259 1.13527 1.14409 1.15698 1.16299 1.17350 1.19088 1.19490 1.19824 1.20734 1.21259 1.22702 1.24056 1.24788 1.25542 1.26470 1.27513 1.28549 1.29626 1.30318 1.31109 1.33050 1.33620 1.35176 1.35470 1.36150 1.37861 1.38475 1.39089 1.41681 1.43064 1.43767 1.44753 1.45037 1.46494 1.47175 1.48195 1.48699 1.49171 1.50079 1.50200 1.51187 1.52493 1.52674 1.53258 1.54040 1.55056 1.55558 1.56636 1.56872 1.57717 1.58179 1.58496 1.58964 1.60163 1.60786 1.61353 1.61870 1.62418 1.63337 1.63562 1.64819 1.65273 1.66008 1.66380 1.67044 1.68081 1.69075 1.69510 1.69980 1.71512 1.71733 1.72692 1.72950 1.74011 1.74529 1.76137 1.76787 1.77596 1.78305 1.78601 1.78760 1.80481 1.80744 1.81608 1.82695 1.84064 1.84889 1.86055 1.87120 1.88607 1.89347 1.89697 1.89911 1.91513 1.92049 1.92560 1.93111 1.93769 1.94953 1.95418 1.95824 1.97222 1.98051 1.99146 1.99434 2.00105 2.01779 2.02888 2.03712 2.04608 2.04825 2.05807 2.06478 2.08339 2.08541 2.09146 2.11668 2.12857 2.13646 2.14738 2.16120 2.16845 2.18830 2.18939 2.20497 2.21388 2.22256 2.24820 2.27552 2.28224 2.29986 2.30795 2.31262 2.32249 2.33655 2.35766 2.36947 2.39249 2.39958 2.40848 2.41037 2.42321 2.43969 2.45534 2.46591 2.46760 2.47332 2.48404 2.50528 2.52533 2.52832 2.54359 2.54717 2.56733 2.57113 2.58780 2.59142 2.59838 2.60920 2.61578 2.62998 2.63619 2.64547 2.65819 2.66266 2.66311 2.66593 2.67429 2.69639 2.70321 2.70411 2.70808 2.71530 2.72150 2.74130 2.75042 2.75626 2.76279 2.76961 2.78377 2.79650 2.79830 2.80986 2.81021 2.82228 2.82859 2.83384 2.83831 2.84371 2.85857 2.86045 2.86943 2.87833 2.88529 2.89567 2.91127 2.92340 2.93262 2.94193 2.95902 2.97758 3.03044 3.03887 3.05274 3.06411 3.07749 3.08271 3.09669 3.10498 3.10724 3.12039 3.14067 3.15059 3.16248 3.18713 3.20038 3.22079 3.23193 3.23875 3.25183 3.26363 3.27646 3.29872 3.30896 3.35203 3.36012 3.36445 3.38243 3.40373 3.41614 3.44224 3.44390 3.49836 3.52683 3.54286 3.58605 3.61189 3.61446 3.63244 3.68347 3.75967 3.78150 3.79523 3.81656 3.81904 3.82812 3.83497 3.84994 3.86920 3.90347 3.98178 3.99333 4.01197 4.02803 4.04292 4.07806 4.09455 4.10967 4.14767 4.15825 4.18080 4.21285 4.24240 4.25401 4.28978 4.36056 4.36743 4.70900 4.84004 4.85029 5.07524 5.09912 5.12709 5.14247 5.21385 5.27072 5.40625 5.42001 5.47604 5.50052 5.65692 5.73776 5.79339 5.82995 5.94405 9.80926 23.54228 23.62057 23.87014 23.88270 23.90080 23.90848 23.93058 23.94204 23.94469 23.94825 23.96522 23.99206 24.02632 24.05702 24.07058 24.09541 24.15361 24.18556 25.87163 26.21394 26.69737 35.58876 49.92286 49.93508 49.98051 49.99683 50.03076 215.80682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327506 -0.079775 -0.109890 0.197846 0.125717 -0.200629 -0.248482 0.131247 -1.051138 -0.374439 0.292318 0.823863 -0.102598 -0.655799 0.625870 -0.478763 -0.067702 -0.052986 -0.256807 -0.279913 -0.540566 -0.370044 -0.145859 -0.184224 -0.455492 0.172563 0.185497 0.181445 0.169296 0.187905 0.185904 0.175169 0.188744 0.182602 0.175066 0.165582 0.166335 0.167811 0.175656 0.178569 0.156944 0.162042 0.153606 -0.00000 -2.0535 -0.8371 0.2293 2.2294 -110.4658 -158.0863 -136.3205 5.2077 -8.6574 -1.7516 24.4918 -23.1288 -1.3630 5.2077 -8.6574 -1.7516 66.5624 -42.2855 -10.4895 -56.6645 -40.1109 34.2751 -34.7861 7.5239 -3.6405 -22.3574 -5798.1175 -3976.9283 -1685.7640 121.0878 -30.7328 150.1438 14.1297 -66.7146 -66.4989 -1785.5080 -1231.2866 -892.3758 -22.9116 14.3013 34.2541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction BenzoximateCONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.1434268 RMSD=2.397e-09 Dipole=0.5838372,-0.2268737,-0.6139772 Quadrupole=7.3990849,-9.3302158,1.9311309,-3.544082,-15.6246516,-6.5425522 PG=C01 [X(C18H18Cl1N1O5)] 0 2.3536804657 2.4891346349 2.5802001302 0 0.7388258351 0.0187660779 2.0628707961 0 1.2719062413 -0.0478902039 -2.6393148826 0 -1.063791256 -1.192410258 0.1313455716 0 1.9227618123 -2.4616080619 -1.093845218 0 -1.7180958427 0.3847830852 -1.3513480141 0 0.567662923 -2.3893049449 -0.7949132565 0 1.0474500324 -0.0097848063 -0.3087796665 0 1.2853586848 0.5769941503 0.939360387 0 1.579104248 0.5697085247 -1.4782723813 0 0.2230904704 -1.233410826 -0.389870048 0 2.0554908489 1.7422584994 1.0147186352 0 2.350654423 1.7304430669 -1.3810946723 0 2.5827187247 2.3100243101 -0.136857807 0 -3.1301195521 -0.1182018713 0.5195247817 0 -1.9338918015 -0.2439434383 -0.3409276164 0 -3.1959028643 -0.7129638984 1.7870412426 0 -4.2088298559 0.6393023839 0.0437052685 0 1.5709120866 -0.9717004229 2.7083923949 0 1.7863848268 0.4808801182 -3.8677728379 0 -4.3356500336 -0.548678391 2.5682922693 0 -5.3468323994 0.7943423518 0.8269714814 0 -5.4108229132 0.2014103937 2.0897283684 0 2.1936799508 -3.6421623618 -1.8837988274 0 1.7846055529 -3.4605092502 -3.3330858472 0 2.7656914806 2.1965951058 -2.2632876528 0 3.17671724 3.2130847196 -0.0678977363 0 -2.3580623288 -1.287885863 2.1591530122 0 -4.1468102772 1.0966126426 -0.9363471314 0 1.7680769015 -1.8072267757 2.0303117151 0 1.0068671114 -1.321264175 3.572247392 0 2.5152693447 -0.5281750858 3.0361533451 0 1.4020939115 -0.1730883118 -4.6486453988 0 2.8802517949 0.4604332663 -3.8757162723 0 1.4267891114 1.4999251353 -4.0378792891 0 -4.3843486726 -1.0034463878 3.5511101442 0 -6.1827347575 1.3763389773 0.4560121143 0 -6.2979465146 0.3255599488 2.7011316271 0 1.6902275692 -4.4962708638 -1.4208976035 0 3.2733139553 -3.7735148348 -1.7859115271 0 2.0254358702 -4.3660396583 -3.8987602068 0 0.7097259532 -3.2802029281 -3.4149923508 0 2.3165128554 -2.6182649501 -3.7828064841 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3537,2.4891,2.5802;.7388,.0188,2.0629;1.2719,-.0479,-2.6393;-1.0638,-1.1924,.1313;1.9228,-2.4616,-1.0938;-1.7181,.3848,-1.3513;.5677,-2.3893,-.7949;1.0474,-.0098,-.3088;1.2854,.577,.9394;1.5791,.5697,-1.4783;.2231,-1.2334,-.3899;2.0555,1.7423,1.0147;2.3507,1.7304,-1.3811;2.5827,2.31,-.1369;-3.1301,-.1182,.5195;-1.9339,-.2439,-.3409;-3.1959,-.713,1.787;-4.2088,.6393,.0437;1.5709,-.9717,2.7084;1.7864,.4809,-3.8678;-4.3357,-.5487,2.5683;-5.3468,.7943,.827;-5.4108,.2014,2.0897;2.1937,-3.6422,-1.8838;1.7846,-3.4605,-3.3331;2.7657,2.1966,-2.2633;3.1767,3.2131,-.0679;-2.3581,-1.2879,2.1592;-4.1468,1.0966,-.9363;1.7681,-1.8072,2.0303;1.0069,-1.3213,3.5722;2.5153,-.5282,3.0362;1.4021,-.1731,-4.6486;2.8803,.4604,-3.8757;1.4268,1.4999,-4.0379;-4.3843,-1.0034,3.5511;-6.1827,1.3763,.456;-6.2979,.3256,2.7011;1.6902,-4.4963,-1.4209;3.2733,-3.7735,-1.7859;2.0254,-4.366,-3.8988;.7097,-3.2802,-3.415;2.3165,-2.6183,-3.7828; 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 Benzoximate CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 691 A 666 A 666 1061 691 95 95 2406.8427677934 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469099776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.996349 0.000000 5.903395 4.732776 0.000000 5.588361 2.906401 3.800259 0.000000 6.180142 4.185549 2.939068 3.468639 0.000000 6.038603 4.222241 3.284232 2.261423 4.628617 0.000000 6.195193 3.740994 3.062678 2.225344 1.389561 3.637290 0.000000 4.036959 2.391817 2.341629 2.459604 2.719179 2.981757 2.475609 0.000000 2.736777 1.368427 3.632847 3.049948 3.711241 3.782199 3.510231 1.399558 0.000000 4.555806 3.680937 1.350488 3.561015 3.074860 3.304820 3.200899 1.409320 2.435424 0.000000 5.217095 2.801762 2.750541 1.389033 2.211997 2.703922 1.272353 1.477635 2.484519 2.504922 0.000000 1.759964 2.408870 4.143742 4.372934 4.704907 4.656283 4.749549 2.416081 1.398794 2.795858 3.766320 0.000000 4.033296 4.169979 2.430902 4.742255 4.223612 4.285605 4.527139 2.424169 2.801751 1.397153 3.780672 2.413956 0.000000 2.732571 3.672684 3.679712 5.063202 4.911196 4.866061 5.155306 2.787135 2.417598 2.415644 4.264715 1.387968 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7.967084 6.284835 8.098527 4.375827 5.956437 6.024266 5.402896 5.657845 6.547699 8.591924 9.999694 10.200593 0.000000 7.689567 5.968094 4.314419 5.398931 2.006003 6.511103 3.196664 4.615415 5.505089 4.672106 4.207722 6.304790 5.595420 6.340800 7.725303 6.454521 7.998983 8.877101 5.563012 4.964371 9.341038 10.099475 10.307029 1.091991 2.169787 6.010639 7.195379 7.311244 8.916173 4.549240 6.313492 5.861670 4.965862 4.737942 6.024133 9.736369 10.998367 11.337769 1.778138 0.000000 9.438119 7.511520 4.560748 5.988072 3.391895 6.563052 3.958086 5.728994 6.956199 5.515395 5.037273 7.839291 6.603901 7.683248 8.009065 6.732468 8.540239 8.914177 7.441948 4.852910 9.841668 10.164272 10.584023 2.147644 1.094519 6.803743 8.569952 8.086309 8.758601 6.462790 8.131672 7.941169 4.304849 4.901641 5.898074 10.387153 10.923050 11.612423 2.503823 2.524364 0.000000 8.481166 6.394609 3.371286 4.481155 2.743953 4.856446 2.771046 4.523080 5.845486 4.396421 3.684771 6.830706 5.651191 6.745733 6.342168 5.065319 6.993269 7.177555 6.600505 3.938267 8.289556 8.442634 8.937824 2.162796 1.092971 5.962276 7.710504 6.667214 6.991862 5.739434 7.262730 7.242301 3.414006 4.349231 4.873581 8.925234 9.174643 9.975769 2.533105 3.077214 1.773179 0.000000 8.159336 6.604163 3.000934 5.364709 2.722149 5.586444 3.469640 4.525876 5.794119 4.002227 4.220457 6.488339 4.967962 6.136110 7.377410 5.962371 8.064744 8.236142 6.738157 3.145307 9.427137 9.571980 10.106877 2.160945 1.092954 5.068883 6.967434 7.676486 7.979799 5.894990 7.582493 7.134858 2.750405 3.131264 4.220919 10.064567 10.303478 11.176604 3.081842 2.497531 1.775637 1.776292 0.000000 C18H18ClNO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 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0.2359191 0.1570711 0.1231591 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= 666 RedAO= T EigKep= 1.26D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 6.87D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14342679258 -1588.14342679269 -0.000000000119 -1588.14342679 2 1.582511317514e+03 -8.543079870673e+03 2.965625335455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 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 3.8868 318.99 0.0116 0.000 95 96 0.70256 -1588.00058846 2 Singlet-A 4.2952 288.66 0.1063 0.000 94 96 0.40659 95 97 0.55580 3 Singlet-A 4.3558 284.64 0.0552 0.000 94 96 0.56165 95 97 -0.39630 4 Singlet-A 4.6851 264.63 0.0403 0.000 91 98 -0.15886 92 98 -0.15472 93 96 0.66121 5 Singlet-A 4.8392 256.21 0.1255 0.000 92 97 -0.10093 94 97 0.67399 95 99 0.11008 6 Singlet-A 4.8737 254.39 0.0078 0.000 91 96 -0.47348 92 96 0.50243 7 Singlet-A 4.9790 249.01 0.2489 0.000 88 96 0.39657 89 96 0.18729 91 96 0.38852 92 96 0.34051 8 Singlet-A 5.1904 238.87 0.1433 0.000 88 96 0.39953 89 96 0.21324 90 96 -0.13505 91 96 -0.23191 91 97 -0.17265 92 96 -0.31794 92 97 0.16855 95 99 0.13375 95 100 0.10854 9 Singlet-A 5.2266 237.22 0.0177 0.000 88 96 -0.19565 91 96 0.20629 91 97 -0.21179 92 97 0.28825 94 99 -0.10729 95 98 -0.13210 95 99 0.32861 95 100 0.33770 10 Singlet-A 5.2717 235.19 0.0017 0.000 95 98 0.68709 PT12270.500S 2024-08-23T18:51:42.000 -101.55977 -19.19256 -19.17476 -19.16435 -19.15367 -19.13159 -14.37532 -10.32525 -10.28627 -10.25629 -10.25605 -10.23845 -10.21868 -10.21864 -10.21707 -10.20508 -10.20048 -10.19696 -10.18955 -10.18911 -10.18778 -10.18548 -10.18348 -10.18326 -10.15557 -9.47429 -7.23890 -7.22913 -7.22877 -1.13930 -1.10194 -1.08098 -1.07081 -1.04875 -0.90022 -0.89116 -0.87233 -0.84758 -0.78557 -0.77843 -0.76068 -0.75934 -0.74799 -0.70639 -0.69813 -0.69088 -0.65076 -0.63272 -0.61813 -0.60388 -0.59558 -0.56250 -0.55224 -0.54446 -0.53176 -0.52320 -0.51046 -0.49795 -0.49364 -0.48186 -0.47936 -0.47236 -0.46794 -0.46227 -0.45715 -0.45312 -0.45049 -0.44304 -0.43434 -0.42720 -0.42276 -0.41881 -0.40921 -0.40438 -0.39761 -0.38113 -0.37932 -0.36963 -0.36897 -0.36547 -0.36170 -0.35460 -0.35389 -0.34942 -0.33771 -0.32262 -0.31479 -0.30749 -0.30145 -0.29370 -0.27379 -0.27199 -0.26900 -0.25249 -0.23321 -0.06941 -0.04886 -0.02353 -0.01536 -0.00571 0.00362 0.00590 0.01230 0.01860 0.02017 0.02890 0.02967 0.03361 0.03456 0.03647 0.04089 0.04555 0.04912 0.05164 0.05650 0.06008 0.06093 0.06490 0.06656 0.06891 0.07165 0.07593 0.08214 0.08288 0.08718 0.09153 0.09383 0.09842 0.10346 0.10449 0.10528 0.10791 0.10864 0.11919 0.11953 0.12102 0.12499 0.12967 0.13319 0.13621 0.13839 0.13988 0.14175 0.14387 0.14749 0.15033 0.15245 0.15700 0.15755 0.16197 0.16527 0.16972 0.17129 0.17436 0.17491 0.17802 0.18136 0.18387 0.19022 0.19298 0.19347 0.19570 0.19726 0.20298 0.20420 0.20602 0.20731 0.21010 0.21479 0.21760 0.22068 0.22327 0.22642 0.22911 0.23104 0.23158 0.23356 0.23435 0.23743 0.23958 0.24522 0.24976 0.25041 0.25416 0.25585 0.25694 0.26186 0.26702 0.26806 0.26896 0.26954 0.27188 0.27938 0.28048 0.28178 0.28654 0.29019 0.29267 0.29377 0.29613 0.30120 0.30507 0.31248 0.31398 0.31844 0.32030 0.32476 0.32642 0.33126 0.33407 0.34197 0.34920 0.35038 0.35657 0.36034 0.36321 0.36418 0.36844 0.37048 0.37661 0.38328 0.38676 0.39249 0.40042 0.40705 0.41021 0.41076 0.42023 0.42656 0.43205 0.43664 0.44226 0.44963 0.45811 0.46347 0.46677 0.46861 0.47550 0.47884 0.48294 0.49650 0.49798 0.50231 0.50946 0.51746 0.52028 0.52450 0.52764 0.53346 0.53589 0.54101 0.54377 0.54700 0.54976 0.55623 0.55691 0.56108 0.56925 0.57311 0.57794 0.58563 0.58761 0.59013 0.59398 0.59882 0.60896 0.61637 0.61997 0.62869 0.62985 0.63485 0.64771 0.65206 0.65559 0.66344 0.66780 0.67801 0.68051 0.68207 0.68765 0.69236 0.69509 0.70219 0.70744 0.70881 0.71412 0.71910 0.72348 0.72495 0.72741 0.73091 0.73902 0.74290 0.75411 0.75524 0.75666 0.76598 0.77477 0.77709 0.78312 0.78610 0.78830 0.80676 0.81871 0.82452 0.82899 0.83391 0.83947 0.84724 0.85510 0.86533 0.86651 0.86857 0.87732 0.88021 0.88416 0.89020 0.89631 0.90798 0.91966 0.92313 0.93477 0.93701 0.95146 0.95589 0.96222 0.97067 0.98771 0.98956 0.99291 1.00059 1.00480 1.00825 1.01729 1.02359 1.02550 1.03007 1.04551 1.04806 1.05515 1.05737 1.07131 1.07348 1.07742 1.08609 1.09893 1.11657 1.11973 1.13259 1.13527 1.14409 1.15698 1.16299 1.17350 1.19088 1.19490 1.19824 1.20734 1.21259 1.22702 1.24056 1.24788 1.25542 1.26470 1.27513 1.28549 1.29626 1.30318 1.31109 1.33050 1.33620 1.35176 1.35470 1.36150 1.37861 1.38475 1.39089 1.41681 1.43064 1.43767 1.44753 1.45037 1.46494 1.47175 1.48195 1.48699 1.49171 1.50079 1.50200 1.51187 1.52493 1.52674 1.53258 1.54040 1.55056 1.55558 1.56636 1.56872 1.57717 1.58179 1.58496 1.58964 1.60163 1.60786 1.61353 1.61870 1.62418 1.63337 1.63562 1.64819 1.65273 1.66008 1.66380 1.67044 1.68081 1.69075 1.69510 1.69980 1.71512 1.71733 1.72692 1.72950 1.74011 1.74529 1.76137 1.76787 1.77596 1.78305 1.78601 1.78760 1.80481 1.80744 1.81608 1.82695 1.84064 1.84889 1.86055 1.87120 1.88607 1.89347 1.89697 1.89911 1.91513 1.92049 1.92560 1.93111 1.93769 1.94953 1.95418 1.95824 1.97222 1.98051 1.99146 1.99434 2.00105 2.01779 2.02888 2.03712 2.04608 2.04825 2.05807 2.06478 2.08339 2.08541 2.09146 2.11668 2.12857 2.13646 2.14738 2.16120 2.16845 2.18830 2.18939 2.20497 2.21388 2.22256 2.24820 2.27552 2.28224 2.29986 2.30795 2.31262 2.32249 2.33655 2.35766 2.36947 2.39249 2.39958 2.40848 2.41037 2.42321 2.43969 2.45534 2.46591 2.46760 2.47332 2.48404 2.50528 2.52533 2.52832 2.54359 2.54717 2.56733 2.57113 2.58780 2.59142 2.59838 2.60920 2.61578 2.62998 2.63619 2.64547 2.65819 2.66266 2.66311 2.66593 2.67429 2.69639 2.70321 2.70411 2.70808 2.71530 2.72150 2.74130 2.75042 2.75626 2.76279 2.76961 2.78377 2.79650 2.79830 2.80986 2.81021 2.82228 2.82859 2.83384 2.83831 2.84371 2.85857 2.86045 2.86943 2.87833 2.88529 2.89567 2.91127 2.92340 2.93262 2.94193 2.95902 2.97758 3.03044 3.03887 3.05274 3.06411 3.07749 3.08271 3.09669 3.10498 3.10724 3.12039 3.14067 3.15059 3.16248 3.18713 3.20038 3.22079 3.23193 3.23875 3.25183 3.26363 3.27646 3.29872 3.30896 3.35203 3.36012 3.36445 3.38243 3.40373 3.41614 3.44224 3.44390 3.49836 3.52683 3.54286 3.58605 3.61189 3.61446 3.63244 3.68347 3.75967 3.78150 3.79523 3.81656 3.81904 3.82812 3.83497 3.84994 3.86920 3.90347 3.98178 3.99333 4.01197 4.02803 4.04292 4.07806 4.09455 4.10967 4.14767 4.15825 4.18080 4.21285 4.24240 4.25401 4.28978 4.36056 4.36743 4.70900 4.84004 4.85029 5.07524 5.09912 5.12709 5.14247 5.21385 5.27072 5.40625 5.42001 5.47604 5.50052 5.65692 5.73776 5.79339 5.82995 5.94405 9.80926 23.54228 23.62057 23.87014 23.88270 23.90080 23.90848 23.93058 23.94204 23.94469 23.94825 23.96522 23.99206 24.02632 24.05702 24.07058 24.09541 24.15361 24.18556 25.87163 26.21394 26.69737 35.58876 49.92286 49.93508 49.98051 49.99683 50.03076 215.80682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327506 -0.079775 -0.109890 0.197846 0.125717 -0.200629 -0.248482 0.131247 -1.051138 -0.374439 0.292318 0.823863 -0.102598 -0.655799 0.625870 -0.478763 -0.067702 -0.052986 -0.256807 -0.279913 -0.540566 -0.370044 -0.145859 -0.184224 -0.455492 0.172563 0.185497 0.181445 0.169296 0.187905 0.185904 0.175169 0.188744 0.182602 0.175066 0.165582 0.166335 0.167811 0.175656 0.178569 0.156944 0.162042 0.153606 -0.00000 -2.0535 -0.8371 0.2293 2.2294 -110.4658 -158.0863 -136.3205 5.2077 -8.6574 -1.7516 24.4918 -23.1288 -1.3630 5.2077 -8.6574 -1.7516 66.5624 -42.2855 -10.4895 -56.6645 -40.1109 34.2751 -34.7861 7.5239 -3.6405 -22.3574 -5798.1175 -3976.9283 -1685.7640 121.0878 -30.7328 150.1438 14.1297 -66.7146 -66.4989 -1785.5080 -1231.2866 -892.3758 -22.9116 14.3013 34.2541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Benzoximate CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.1434268 RMSD=2.412e-09 PG=C01 [X(C18H18Cl1N1O5)] 0 2.3536804657 2.4891346349 2.5802001302 0 0.7388258351 0.0187660779 2.0628707961 0 1.2719062413 -0.0478902039 -2.6393148826 0 -1.063791256 -1.192410258 0.1313455716 0 1.9227618123 -2.4616080619 -1.093845218 0 -1.7180958427 0.3847830852 -1.3513480141 0 0.567662923 -2.3893049449 -0.7949132565 0 1.0474500324 -0.0097848063 -0.3087796665 0 1.2853586848 0.5769941503 0.939360387 0 1.579104248 0.5697085247 -1.4782723813 0 0.2230904704 -1.233410826 -0.389870048 0 2.0554908489 1.7422584994 1.0147186352 0 2.350654423 1.7304430669 -1.3810946723 0 2.5827187247 2.3100243101 -0.136857807 0 -3.1301195521 -0.1182018713 0.5195247817 0 -1.9338918015 -0.2439434383 -0.3409276164 0 -3.1959028643 -0.7129638984 1.7870412426 0 -4.2088298559 0.6393023839 0.0437052685 0 1.5709120866 -0.9717004229 2.7083923949 0 1.7863848268 0.4808801182 -3.8677728379 0 -4.3356500336 -0.548678391 2.5682922693 0 -5.3468323994 0.7943423518 0.8269714814 0 -5.4108229132 0.2014103937 2.0897283684 0 2.1936799508 -3.6421623618 -1.8837988274 0 1.7846055529 -3.4605092502 -3.3330858472 0 2.7656914806 2.1965951058 -2.2632876528 0 3.17671724 3.2130847196 -0.0678977363 0 -2.3580623288 -1.287885863 2.1591530122 0 -4.1468102772 1.0966126426 -0.9363471314 0 1.7680769015 -1.8072267757 2.0303117151 0 1.0068671114 -1.321264175 3.572247392 0 2.5152693447 -0.5281750858 3.0361533451 0 1.4020939115 -0.1730883118 -4.6486453988 0 2.8802517949 0.4604332663 -3.8757162723 0 1.4267891114 1.4999251353 -4.0378792891 0 -4.3843486726 -1.0034463878 3.5511101442 0 -6.1827347575 1.3763389773 0.4560121143 0 -6.2979465146 0.3255599488 2.7011316271 0 1.6902275692 -4.4962708638 -1.4208976035 0 3.2733139553 -3.7735148348 -1.7859115271 0 2.0254358702 -4.3660396583 -3.8987602068 0 0.7097259532 -3.2802029281 -3.4149923508 0 2.3165128554 -2.6182649501 -3.7828064841 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3537,2.4891,2.5802;.7388,.0188,2.0629;1.2719,-.0479,-2.6393;-1.0638,-1.1924,.1313;1.9228,-2.4616,-1.0938;-1.7181,.3848,-1.3513;.5677,-2.3893,-.7949;1.0474,-.0098,-.3088;1.2854,.577,.9394;1.5791,.5697,-1.4783;.2231,-1.2334,-.3899;2.0555,1.7423,1.0147;2.3507,1.7304,-1.3811;2.5827,2.31,-.1369;-3.1301,-.1182,.5195;-1.9339,-.2439,-.3409;-3.1959,-.713,1.787;-4.2088,.6393,.0437;1.5709,-.9717,2.7084;1.7864,.4809,-3.8678;-4.3357,-.5487,2.5683;-5.3468,.7943,.827;-5.4108,.2014,2.0897;2.1937,-3.6422,-1.8838;1.7846,-3.4605,-3.3331;2.7657,2.1966,-2.2633;3.1767,3.2131,-.0679;-2.3581,-1.2879,2.1592;-4.1468,1.0966,-.9363;1.7681,-1.8072,2.0303;1.0069,-1.3213,3.5722;2.5153,-.5282,3.0362;1.4021,-.1731,-4.6486;2.8803,.4604,-3.8757;1.4268,1.4999,-4.0379;-4.3843,-1.0034,3.5511;-6.1827,1.3763,.456;-6.2979,.3256,2.7011;1.6902,-4.4963,-1.4209;3.2733,-3.7735,-1.7859;2.0254,-4.366,-3.8988;.7097,-3.2802,-3.415;2.3165,-2.6183,-3.7828; 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 Benzoximate CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1295 A 1145 A 1145 1665 1295 95 95 2406.8427677934 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469099776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.996349 0.000000 5.903395 4.732776 0.000000 5.588361 2.906401 3.800259 0.000000 6.180142 4.185549 2.939068 3.468639 0.000000 6.038603 4.222241 3.284232 2.261423 4.628617 0.000000 6.195193 3.740994 3.062678 2.225344 1.389561 3.637290 0.000000 4.036959 2.391817 2.341629 2.459604 2.719179 2.981757 2.475609 0.000000 2.736777 1.368427 3.632847 3.049948 3.711241 3.782199 3.510231 1.399558 0.000000 4.555806 3.680937 1.350488 3.561015 3.074860 3.304820 3.200899 1.409320 2.435424 0.000000 5.217095 2.801762 2.750541 1.389033 2.211997 2.703922 1.272353 1.477635 2.484519 2.504922 0.000000 1.759964 2.408870 4.143742 4.372934 4.704907 4.656283 4.749549 2.416081 1.398794 2.795858 3.766320 0.000000 4.033296 4.169979 2.430902 4.742255 4.223612 4.285605 4.527139 2.424169 2.801751 1.397153 3.780672 2.413956 0.000000 2.732571 3.672684 3.679712 5.063202 4.911196 4.866061 5.155306 2.787135 2.417598 2.415644 4.264715 1.387968 1.392082 0.000000 6.412227 4.167663 5.418583 2.361000 5.798804 2.397284 4.534231 4.260273 4.489544 5.161512 3.648932 5.531463 6.088409 6.242086 0.000000 5.863956 3.604259 3.949451 1.371024 4.512061 1.209469 3.326628 2.990696 3.560428 3.781101 2.373608 4.658106 4.830889 5.192703 1.478902 0.000000 6.456037 4.011683 6.324260 2.741732 6.128457 3.638468 4.862205 4.784660 4.739648 5.925219 4.086481 5.848225 6.838978 6.799435 1.401666 2.518115 0.000000 7.274766 5.379720 6.140790 3.640621 6.964631 2.866131 5.717572 5.307922 5.567063 5.985102 4.830834 6.434368 6.800550 6.996360 1.401368 2.470508 2.427728 0.000000 3.550569 1.445714 5.435145 3.692092 4.098858 5.398066 3.910149 3.209770 2.368432 4.461409 3.388856 3.235571 4.963213 4.459699 5.255407 4.702301 4.861929 6.565158 0.000000 6.777261 6.040154 1.432967 5.188097 4.046172 4.315439 4.377866 3.667862 4.834128 2.400118 4.180728 5.049972 2.839608 4.230797 6.616592 5.177303 7.630555 7.160123 6.738128 0.000000 7.346808 5.131057 7.669071 4.130153 7.499218 4.804843 6.224270 6.127456 5.959555 7.253261 5.477381 6.964816 8.093128 7.959513 2.415794 3.784821 1.391534 2.793013 5.923348 8.942161 0.000000 8.077378 6.258131 7.518790 4.772371 8.193763 4.252122 6.909948 6.543959 6.636703 7.302959 6.051159 7.465131 8.062453 8.130439 2.416832 3.753690 2.796463 1.390177 7.383349 8.545272 2.420412 0.000000 8.109362 6.152419 8.190535 4.967362 8.426641 5.050828 7.125676 6.892513 6.804650 7.856549 6.320451 7.699071 8.638581 8.561580 2.787346 4.265616 2.415279 2.413037 7.106586 9.347177 1.395584 1.396502 0.000000 7.585888 5.576307 3.786722 4.546780 1.446075 5.639307 2.323630 4.121734 5.157185 4.275747 3.452120 6.116575 5.398355 6.215439 6.821811 5.564638 7.148627 7.939669 5.348591 4.593639 8.486631 9.159158 9.401619 0.000000 8.407679 6.505026 3.519964 5.025925 2.455828 5.566190 3.011768 4.647292 5.899532 4.441308 4.007595 6.785689 5.574645 6.644691 7.082948 5.755565 7.653115 8.008273 6.537530 3.977492 8.986799 9.288016 9.725778 1.516830 0.000000 4.869775 5.250407 2.722224 5.646642 4.876165 4.921244 5.293197 3.411828 3.882196 2.161249 4.662559 3.384691 1.080656 2.137299 6.918303 5.633629 7.772471 7.509416 6.015247 2.545013 9.017191 8.793694 9.475489 5.878971 5.840362 0.000000 2.865993 4.548314 4.568856 6.118006 5.901450 5.797045 6.222739 3.870231 3.397172 3.395432 5.347794 2.143020 2.145948 1.083101 7.156726 6.176076 7.711352 7.821964 5.272459 4.882317 8.805454 8.905167 9.352613 7.159488 7.558855 2.453962 0.000000 6.053403 3.362637 6.143253 2.407542 5.503188 3.940938 4.301104 4.395651 4.270853 5.672989 3.628062 5.474574 6.619341 6.529008 2.156992 2.742287 1.082118 3.408007 3.979758 7.525212 2.150506 3.878547 3.397377 6.527361 7.214338 7.612650 7.473438 0.000000 7.520745 5.833224 5.794176 3.985549 7.037432 2.564679 5.864971 5.347738 5.770333 5.775587 4.982337 6.533916 6.543439 6.884629 2.151510 2.654924 3.405237 1.083274 7.089033 6.646442 3.876228 2.154231 3.399448 7.972168 7.854515 7.124143 7.672530 4.297391 0.000000 4.370816 2.096346 5.014665 3.464614 3.195700 5.328596 3.124373 3.036684 2.666027 4.242133 2.928059 3.703091 4.948959 4.723560 5.397000 4.665962 5.088977 6.756887 1.093971 6.326387 6.255306 7.670601 7.454848 4.343776 5.612455 5.954899 5.620523 4.160690 7.226288 0.000000 4.161394 2.036110 6.346277 4.017964 4.889956 5.880290 4.517267 4.096828 3.257766 5.423189 4.039851 4.126225 5.971120 5.424668 5.280259 5.012147 4.606546 6.595296 1.089306 7.694756 5.490656 7.237529 6.760410 6.046779 7.270823 7.037206 6.206386 3.649753 7.261814 1.786943 0.000000 3.055841 2.098136 5.829886 4.657123 4.598491 6.164823 4.683380 3.689417 2.670322 4.739387 4.181994 3.074486 4.963923 4.257690 6.194507 5.592897 5.849095 7.451930 1.093596 7.015245 6.866907 8.272979 8.015669 5.831489 7.049799 5.964156 4.906085 5.009556 7.924897 1.790527 1.786523 0.000000 7.762033 6.746939 2.017432 5.474296 4.259697 4.573727 4.523178 4.357393 5.639331 3.261034 4.544392 6.014081 3.898729 5.283555 6.874151 5.448876 7.927869 7.359388 7.402181 1.088630 9.227511 8.744502 9.589670 4.506158 3.561481 3.628323 5.966465 7.856696 6.795854 6.885697 8.310090 7.773119 0.000000 6.787618 6.328317 2.091377 5.860368 4.146555 5.246233 4.791703 4.037735 5.073680 2.729957 4.699015 5.122466 2.848953 4.181934 7.468435 6.013889 8.388286 8.102403 6.864100 1.094087 9.726911 9.482177 10.217414 4.611985 4.107150 2.372195 4.707915 8.180232 7.643574 6.423424 7.883919 6.991745 1.784298 0.000000 6.755489 6.315558 2.091818 5.552846 4.960551 4.283841 5.136247 4.040954 5.064062 2.727653 4.714657 5.097326 2.822263 4.148542 6.644824 5.291758 7.758599 7.011434 7.186229 1.093937 9.002443 8.369383 9.272899 5.627544 5.023015 2.329632 4.664538 7.778187 6.391179 6.919297 8.127083 7.439080 1.781185 1.794267 0.000000 7.651263 5.432006 8.439649 4.770388 7.967527 5.750668 6.732826 6.737251 6.439302 7.958158 6.067347 7.446053 8.784137 8.551036 3.398126 4.661496 2.146794 3.877025 6.014675 9.763248 1.084028 3.402845 2.154290 8.931490 9.564795 9.755540 9.383287 2.474730 4.960236 6.388367 5.400617 6.935113 10.070174 10.491669 9.880736 0.000000 8.866841 7.234155 8.196411 5.736503 9.101152 4.917594 7.830246 7.401474 7.526287 8.039792 6.968566 8.265253 8.736079 8.834955 3.399433 4.616611 3.880463 2.146979 8.408659 9.110644 3.402814 1.084004 2.155304 10.041135 10.061356 9.388383 9.552354 4.962550 2.482317 8.707980 8.287241 9.270360 9.272965 10.086649 8.838280 4.298512 0.000000 8.918875 7.072317 9.271597 6.025315 9.473658 6.115646 8.168807 7.945242 7.789324 8.920480 7.382994 8.638920 9.666259 9.531972 3.871881 5.350087 3.396582 3.394813 7.975078 10.417823 2.152335 2.153335 1.084535 10.434181 10.773753 10.502179 10.284677 4.291810 4.295714 8.370156 7.538645 8.860806 10.656383 11.292141 10.318185 2.480036 2.481526 0.000000 8.077428 5.781640 4.631158 4.572699 2.073858 5.953671 2.468059 4.666747 5.610058 5.067523 3.723139 6.707078 6.261766 6.983620 6.794739 5.690594 6.962654 7.957264 5.430273 5.546934 8.234581 9.086458 9.209648 1.094186 2.176735 6.830864 7.967084 6.284835 8.098527 4.375827 5.956437 6.024266 5.402896 5.657845 6.547699 8.591924 9.999694 10.200593 0.000000 7.689567 5.968094 4.314419 5.398931 2.006003 6.511103 3.196664 4.615415 5.505089 4.672106 4.207722 6.304790 5.595420 6.340800 7.725303 6.454521 7.998983 8.877101 5.563012 4.964371 9.341038 10.099475 10.307029 1.091991 2.169787 6.010639 7.195379 7.311244 8.916173 4.549240 6.313492 5.861670 4.965862 4.737942 6.024133 9.736369 10.998367 11.337769 1.778138 0.000000 9.438119 7.511520 4.560748 5.988072 3.391895 6.563052 3.958086 5.728994 6.956199 5.515395 5.037273 7.839291 6.603901 7.683248 8.009065 6.732468 8.540239 8.914177 7.441948 4.852910 9.841668 10.164272 10.584023 2.147644 1.094519 6.803743 8.569952 8.086309 8.758601 6.462790 8.131672 7.941169 4.304849 4.901641 5.898074 10.387153 10.923050 11.612423 2.503823 2.524364 0.000000 8.481166 6.394609 3.371286 4.481155 2.743953 4.856446 2.771046 4.523080 5.845486 4.396421 3.684771 6.830706 5.651191 6.745733 6.342168 5.065319 6.993269 7.177555 6.600505 3.938267 8.289556 8.442634 8.937824 2.162796 1.092971 5.962276 7.710504 6.667214 6.991862 5.739434 7.262730 7.242301 3.414006 4.349231 4.873581 8.925234 9.174643 9.975769 2.533105 3.077214 1.773179 0.000000 8.159336 6.604163 3.000934 5.364709 2.722149 5.586444 3.469640 4.525876 5.794119 4.002227 4.220457 6.488339 4.967962 6.136110 7.377410 5.962371 8.064744 8.236142 6.738157 3.145307 9.427137 9.571980 10.106877 2.160945 1.092954 5.068883 6.967434 7.676486 7.979799 5.894990 7.582493 7.134858 2.750405 3.131264 4.220919 10.064567 10.303478 11.176604 3.081842 2.497531 1.775637 1.776292 0.000000 C18H18ClNO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.64929999999976 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0.2359191 0.1570711 0.1231591 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= 1145 RedAO= T EigKep= 1.24D-06 NBF= 1145 NBsUse= 1138 1.00D-06 EigRej= 9.95D-07 NBFU= 1138 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= 1265 1264 1264 1265 1265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14860693218 -1588.22739585610 -0.078788923922 -1588.22744353047 -0.000047674367 -1588.22780322023 -0.000359689766 -1588.22785597462 -0.000052754384 -1588.22786098345 -0.000005008832 -1588.22786168327 -0.000000699826 -1588.22786173160 -0.000000048325 -1588.22786173937 -0.000000007768 -1588.22786173963 -0.000000000266 -1588.22786173983 -0.000000000200 -1588.22786173982 0.000000000011 -1588.22786174 12 1.582135867605e+03 -8.543107806317e+03 2.965944286060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546371065 LenY= 7544692745 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. PT12561.500S 2024-08-23T19:17:59.000 -101.55735 -19.19138 -19.17392 -19.16377 -19.15302 -19.12962 -14.37315 -10.32167 -10.28291 -10.25351 -10.25339 -10.23563 -10.21655 -10.21649 -10.21504 -10.20242 -10.19891 -10.19461 -10.18824 -10.18772 -10.18647 -10.18312 -10.18215 -10.18197 -10.15415 -9.47197 -7.23587 -7.22720 -7.22685 -1.13505 -1.09762 -1.07773 -1.06739 -1.04459 -0.89674 -0.88754 -0.87037 -0.84447 -0.78322 -0.77618 -0.75917 -0.75667 -0.74640 -0.70416 -0.69604 -0.68838 -0.64836 -0.63085 -0.61669 -0.60202 -0.59370 -0.56033 -0.55056 -0.54253 -0.52974 -0.52096 -0.50883 -0.49580 -0.49212 -0.48057 -0.47767 -0.47128 -0.46686 -0.46041 -0.45598 -0.45181 -0.44917 -0.44172 -0.43310 -0.42587 -0.42153 -0.41741 -0.40753 -0.40204 -0.39650 -0.38082 -0.37865 -0.36864 -0.36780 -0.36462 -0.36081 -0.35348 -0.35316 -0.34863 -0.33673 -0.32137 -0.31414 -0.30630 -0.30021 -0.29292 -0.27316 -0.27116 -0.26879 -0.25124 -0.23220 -0.06874 -0.04796 -0.02382 -0.01540 -0.00535 0.00321 0.00450 0.01130 0.01695 0.01905 0.02744 0.02826 0.03231 0.03493 0.03550 0.03962 0.04452 0.04782 0.05018 0.05548 0.05888 0.06031 0.06400 0.06526 0.06737 0.06985 0.07463 0.08076 0.08136 0.08596 0.08973 0.09221 0.09683 0.10228 0.10287 0.10439 0.10640 0.10721 0.11766 0.11799 0.11934 0.12404 0.12808 0.13138 0.13441 0.13689 0.13851 0.14050 0.14222 0.14505 0.14934 0.15113 0.15511 0.15598 0.16009 0.16259 0.16649 0.16816 0.17009 0.17098 0.17612 0.17857 0.18148 0.18559 0.18723 0.18899 0.18989 0.19305 0.19784 0.19866 0.20009 0.20167 0.20428 0.20956 0.21151 0.21406 0.21615 0.22008 0.22163 0.22358 0.22507 0.22900 0.23037 0.23295 0.23526 0.23862 0.24203 0.24475 0.24706 0.24874 0.24935 0.25512 0.25855 0.25951 0.26175 0.26349 0.26510 0.26773 0.27078 0.27303 0.27898 0.28065 0.28442 0.28514 0.29248 0.29272 0.29416 0.29771 0.30329 0.30731 0.30831 0.31277 0.31557 0.31794 0.32059 0.32493 0.32560 0.32925 0.33341 0.33529 0.33595 0.34028 0.34304 0.34657 0.35026 0.35366 0.35691 0.36196 0.36470 0.36879 0.37064 0.37938 0.38070 0.38701 0.38995 0.39043 0.39505 0.39757 0.40190 0.40309 0.40627 0.40849 0.41281 0.41542 0.41968 0.42141 0.42480 0.42696 0.43350 0.43634 0.43954 0.44379 0.44580 0.44986 0.45027 0.45359 0.45995 0.46169 0.46346 0.46514 0.47000 0.47483 0.47951 0.48022 0.48439 0.48852 0.49304 0.49900 0.50109 0.50159 0.50581 0.50921 0.51340 0.51763 0.51854 0.52572 0.52789 0.53201 0.53912 0.54252 0.54413 0.54632 0.55338 0.55720 0.56267 0.56351 0.56511 0.56767 0.57167 0.57750 0.58107 0.58292 0.58387 0.58813 0.59179 0.59567 0.60032 0.60117 0.60808 0.61007 0.61709 0.61943 0.62144 0.62479 0.62699 0.63009 0.63262 0.63431 0.63951 0.64067 0.64211 0.64769 0.65292 0.65640 0.66139 0.66775 0.67172 0.67552 0.67716 0.68479 0.68697 0.69343 0.69738 0.70353 0.70441 0.70666 0.70957 0.71363 0.71638 0.71800 0.72414 0.72708 0.73213 0.73575 0.73702 0.74008 0.74265 0.75425 0.75944 0.76160 0.76702 0.76951 0.77185 0.77719 0.78225 0.78822 0.79660 0.79917 0.80227 0.80623 0.81166 0.82196 0.82519 0.82911 0.83196 0.84161 0.84285 0.84706 0.85820 0.86162 0.86501 0.87077 0.87973 0.88437 0.88881 0.88960 0.89483 0.90249 0.90634 0.91429 0.91560 0.91808 0.91947 0.93071 0.93416 0.93497 0.93614 0.94843 0.95159 0.95385 0.96231 0.96453 0.96902 0.97741 0.97923 0.98904 0.99385 0.99512 1.00129 1.00760 1.01354 1.01595 1.02156 1.02336 1.03327 1.03775 1.04000 1.05389 1.05744 1.06530 1.06808 1.07731 1.07966 1.09062 1.09325 1.09856 1.09933 1.10407 1.10945 1.11438 1.11683 1.11847 1.12394 1.13008 1.13254 1.13745 1.14221 1.14254 1.14565 1.15224 1.15778 1.15856 1.16061 1.16527 1.16822 1.17141 1.17684 1.17872 1.18769 1.18822 1.19140 1.19316 1.19955 1.20219 1.20474 1.21415 1.21784 1.21895 1.22361 1.22901 1.23412 1.23479 1.24012 1.24658 1.24887 1.25277 1.25498 1.26327 1.26454 1.26851 1.27302 1.27995 1.28206 1.28591 1.28895 1.29300 1.29472 1.29813 1.30074 1.30636 1.30929 1.31431 1.31855 1.32696 1.32718 1.33144 1.33572 1.33970 1.34682 1.34764 1.35080 1.35381 1.35725 1.36067 1.36750 1.37198 1.37731 1.37844 1.38205 1.38724 1.39030 1.39348 1.39684 1.40266 1.40740 1.41268 1.42055 1.42254 1.42976 1.43263 1.43851 1.44319 1.44756 1.45931 1.46190 1.46498 1.46783 1.47219 1.47648 1.47793 1.48034 1.48952 1.49606 1.50164 1.50240 1.50604 1.51054 1.51426 1.52132 1.52275 1.52508 1.53679 1.54019 1.55042 1.55369 1.55984 1.56560 1.56842 1.57652 1.58338 1.58802 1.59089 1.60131 1.61096 1.61192 1.62365 1.63129 1.63523 1.64326 1.65074 1.65952 1.66936 1.67670 1.69337 1.70697 1.71655 1.72784 1.73238 1.73430 1.74512 1.75140 1.75753 1.76921 1.77302 1.78397 1.79521 1.80350 1.81102 1.82374 1.82809 1.84710 1.85796 1.86339 1.86482 1.87621 1.88076 1.88904 1.89864 1.91252 1.91810 1.92279 1.92795 1.93153 1.94792 1.95730 1.96920 1.97292 1.97865 1.98477 1.99396 1.99935 2.01000 2.01304 2.01537 2.02700 2.02928 2.03710 2.04765 2.05099 2.06093 2.06555 2.07603 2.08311 2.08580 2.09460 2.09715 2.10446 2.11150 2.12427 2.12900 2.13610 2.14054 2.15200 2.16018 2.16838 2.17463 2.18545 2.19010 2.19840 2.20275 2.20918 2.21362 2.22503 2.22868 2.23856 2.24374 2.25145 2.26693 2.26717 2.27954 2.28517 2.29188 2.31181 2.32977 2.33968 2.34746 2.35988 2.36064 2.37345 2.38335 2.39160 2.40814 2.41196 2.42429 2.43715 2.44530 2.46074 2.46745 2.48299 2.49805 2.50816 2.51762 2.52444 2.54913 2.55743 2.56471 2.57752 2.59816 2.61334 2.62443 2.63873 2.65012 2.65827 2.68075 2.68298 2.68528 2.69418 2.70631 2.72624 2.73748 2.73990 2.75909 2.76802 2.77149 2.78227 2.78456 2.79377 2.79499 2.79763 2.80581 2.81600 2.82540 2.82747 2.83873 2.84188 2.85025 2.85515 2.86059 2.86986 2.87361 2.88422 2.88854 2.89562 2.89634 2.90075 2.90396 2.90836 2.91062 2.91794 2.92490 2.94270 2.94369 2.94950 2.95209 2.95877 2.96629 2.96979 2.97110 2.97719 2.98786 3.00027 3.00237 3.01182 3.01435 3.02628 3.03960 3.04574 3.04720 3.05447 3.05943 3.06699 3.07431 3.07639 3.08713 3.09432 3.10791 3.11234 3.11845 3.12998 3.14282 3.14666 3.14953 3.16216 3.16847 3.17229 3.19303 3.19877 3.20055 3.21214 3.21975 3.22587 3.23098 3.23844 3.24528 3.25214 3.25487 3.26773 3.27009 3.28143 3.28403 3.29094 3.29441 3.30672 3.31382 3.32334 3.33094 3.33879 3.34525 3.35068 3.35634 3.35942 3.36148 3.36549 3.37460 3.37808 3.38625 3.39161 3.39575 3.40412 3.41187 3.41495 3.42132 3.43607 3.44199 3.44623 3.45709 3.45973 3.46269 3.47565 3.48514 3.49526 3.50734 3.52014 3.52969 3.54490 3.55133 3.56139 3.56852 3.58509 3.58807 3.60242 3.60554 3.60750 3.61370 3.62016 3.62555 3.62924 3.63845 3.64417 3.65706 3.66878 3.67309 3.67996 3.68849 3.69166 3.70163 3.70721 3.71867 3.72695 3.73950 3.74267 3.75003 3.75818 3.76115 3.77855 3.77929 3.78723 3.79248 3.80615 3.81310 3.81790 3.83234 3.84125 3.85216 3.86588 3.86804 3.88117 3.89730 3.90491 3.92291 3.93957 3.94801 3.96146 3.96467 3.98516 3.99514 4.01498 4.02831 4.05197 4.06481 4.08049 4.09500 4.10095 4.11315 4.11461 4.13233 4.14423 4.16096 4.17294 4.18051 4.19100 4.19597 4.20003 4.20278 4.21641 4.23905 4.25600 4.26106 4.26586 4.28117 4.28601 4.29171 4.30187 4.30769 4.30875 4.31302 4.31980 4.32613 4.32840 4.33300 4.33699 4.34261 4.34957 4.35746 4.36688 4.37174 4.37445 4.37770 4.38890 4.39444 4.40084 4.41802 4.42285 4.43707 4.45749 4.46935 4.47097 4.47412 4.48650 4.49065 4.49225 4.49637 4.51185 4.51398 4.51593 4.53113 4.53683 4.54664 4.54868 4.55130 4.56356 4.57418 4.58852 4.59933 4.60770 4.61072 4.61444 4.62527 4.63799 4.65392 4.65862 4.66509 4.68586 4.70565 4.72454 4.74323 4.75024 4.76349 4.77943 4.79595 4.80104 4.81632 4.85918 4.88981 4.90297 4.93180 4.99952 5.04853 5.05658 5.09686 5.11398 5.13342 5.15012 5.16552 5.17505 5.17958 5.18600 5.21632 5.23002 5.23956 5.27030 5.27569 5.28754 5.29459 5.31829 5.34469 5.35214 5.36194 5.38165 5.39746 5.40046 5.40829 5.42549 5.44900 5.49743 5.50386 5.52473 5.53860 5.55961 5.56662 5.57925 5.59182 5.59887 5.63025 5.65557 5.68033 5.68912 5.69448 5.70071 5.71951 5.73085 5.74170 5.75831 5.76390 5.78101 5.80739 5.83292 5.83911 5.85325 5.86588 5.87241 5.87894 5.88341 5.92535 5.93784 5.94907 5.95022 5.95884 5.97477 5.99061 6.01713 6.02595 6.03878 6.08446 6.09691 6.16731 6.21708 6.26112 6.29894 6.35590 6.36559 6.42329 6.45341 6.47069 6.53938 6.54897 6.62183 6.68795 6.74578 6.78376 6.87055 7.00222 7.03092 7.06032 7.07811 7.08705 7.10817 7.12929 7.14915 7.16677 7.16840 7.19085 7.20449 7.22410 7.24092 7.24697 7.26952 7.28722 7.30020 7.30766 7.32211 7.33125 7.34493 7.35503 7.35799 7.37001 7.37302 7.37742 7.39247 7.41085 7.42543 7.43517 7.43966 7.44622 7.45591 7.46106 7.47559 7.50337 7.51216 7.52850 7.54360 7.55432 7.56934 7.58687 7.61452 7.63052 7.65523 7.68770 7.70213 7.70587 7.72848 7.74825 7.77411 7.85610 7.86600 7.90457 7.90786 7.92223 7.93446 7.94308 7.95370 7.96689 7.97043 7.97683 7.98371 7.98922 7.99672 7.99761 8.00331 8.03460 8.05696 8.06650 8.14394 8.16282 8.21491 8.23440 8.24850 8.26441 8.27566 8.30259 8.32293 8.33005 8.34527 8.37125 8.43659 8.45362 8.47242 8.50265 8.51189 8.55955 8.75761 8.83704 9.37910 9.38749 10.10033 10.32242 10.46926 10.65866 11.17708 11.27230 14.42145 14.45149 14.45696 14.46965 14.48053 14.49796 14.50174 14.51808 14.53659 14.55263 14.56905 14.58992 14.61398 14.65607 14.69442 14.82880 14.88944 14.91477 14.98043 15.03965 15.09789 15.12195 15.15120 15.16953 15.22328 23.99180 24.09458 24.26050 24.31535 24.33843 24.50802 24.92863 24.94611 24.95464 24.97667 25.10379 25.14387 25.34903 25.37039 25.38203 25.40964 25.76022 25.79121 26.15474 27.11329 28.37072 36.32665 50.23124 50.28008 50.29181 50.29455 50.50214 216.11798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.334539 -0.593100 -0.598377 -0.477404 -0.316150 -0.774307 -0.640948 0.261322 -0.052220 0.413640 1.021228 0.969412 -0.216086 -0.628464 0.411460 0.501766 0.131177 -0.350473 -0.290608 -0.184197 -0.269265 -0.252380 -0.290995 0.028037 -0.491815 0.155471 0.161715 0.186334 0.171835 0.193639 0.167668 0.169840 0.166441 0.180228 0.174774 0.155548 0.155434 0.155604 0.168924 0.155667 0.158071 0.172418 0.173675 -0.00000 -1.8614 -0.8768 0.1564 2.0635 -110.6977 -158.2020 -136.5812 5.2581 -8.4893 -1.7752 24.4626 -23.0417 -1.4209 5.2581 -8.4893 -1.7752 66.3775 -43.1707 -10.5217 -54.1423 -39.2834 32.5887 -33.4881 7.5355 -3.1929 -21.4580 -5810.7137 -3986.2380 -1691.3390 116.7727 -27.2397 147.2654 13.0937 -64.7341 -65.1162 -1785.4068 -1238.0307 -893.7303 -23.0237 12.7751 33.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzoximate CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.2278617 RMSD=3.182e-09 Dipole=0.5156477,-0.250957,-0.5746595 Quadrupole=7.4122349,-9.3210302,1.9087953,-3.6302737,-15.5561318,-6.4526677 PG=C01[X(C18H18Cl1N1O5)] 0 2.3536804657 2.4891346349 2.5802001302 0 0.7388258351 0.0187660779 2.0628707961 0 1.2719062413 -0.0478902039 -2.6393148826 0 -1.063791256 -1.192410258 0.1313455716 0 1.9227618123 -2.4616080619 -1.093845218 0 -1.7180958427 0.3847830852 -1.3513480141 0 0.567662923 -2.3893049449 -0.7949132565 0 1.0474500324 -0.0097848063 -0.3087796665 0 1.2853586848 0.5769941503 0.939360387 0 1.579104248 0.5697085247 -1.4782723813 0 0.2230904704 -1.233410826 -0.389870048 0 2.0554908489 1.7422584994 1.0147186352 0 2.350654423 1.7304430669 -1.3810946723 0 2.5827187247 2.3100243101 -0.136857807 0 -3.1301195521 -0.1182018713 0.5195247817 0 -1.9338918015 -0.2439434383 -0.3409276164 0 -3.1959028643 -0.7129638984 1.7870412426 0 -4.2088298559 0.6393023839 0.0437052685 0 1.5709120866 -0.9717004229 2.7083923949 0 1.7863848268 0.4808801182 -3.8677728379 0 -4.3356500336 -0.548678391 2.5682922693 0 -5.3468323994 0.7943423518 0.8269714814 0 -5.4108229132 0.2014103937 2.0897283684 0 2.1936799508 -3.6421623618 -1.8837988274 0 1.7846055529 -3.4605092502 -3.3330858472 0 2.7656914806 2.1965951058 -2.2632876528 0 3.17671724 3.2130847196 -0.0678977363 0 -2.3580623288 -1.287885863 2.1591530122 0 -4.1468102772 1.0966126426 -0.9363471314 0 1.7680769015 -1.8072267757 2.0303117151 0 1.0068671114 -1.321264175 3.572247392 0 2.5152693447 -0.5281750858 3.0361533451 0 1.4020939115 -0.1730883118 -4.6486453988 0 2.8802517949 0.4604332663 -3.8757162723 0 1.4267891114 1.4999251353 -4.0378792891 0 -4.3843486726 -1.0034463878 3.5511101442 0 -6.1827347575 1.3763389773 0.4560121143 0 -6.2979465146 0.3255599488 2.7011316271 0 1.6902275692 -4.4962708638 -1.4208976035 0 3.2733139553 -3.7735148348 -1.7859115271 0 2.0254358702 -4.3660396583 -3.8987602068 0 0.7097259532 -3.2802029281 -3.4149923508 0 2.3165128554 -2.6182649501 -3.7828064841