Gaussian 16 GINC-HOYO ALCAMI Optimization Benzoximate CONF131 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:1.4939,3.3844,-2.0471;-.1193,.9502,-1.5943;2.3591,-.734,2.0146;-1.0599,-.6257,.6696;1.6929,-2.5401,-.1532;-2.0546,-1.559,-1.1211;.4208,-2.2492,.202;1.1623,.1037,.2045;.9387,1.0777,-.7642;2.2456,.2209,1.0867;.2078,-1.0113,.3201;1.7988,2.1664,-.8607;3.1046,1.3101,.9702;2.8726,2.276,.0038;-3.3521,-.2631,.3909;-2.1181,-.8911,-.1272;-3.3282,.732,1.3673;-4.5709,-.6841,-.1394;.166,.2589,-2.8117;3.4589,-.7014,2.9059;-4.5156,1.2974,1.8045;-5.7545,-.1255,.3121;-5.728,.8672,1.2829;1.8917,-3.9527,-.1587;3.321,-4.2098,-.5627;3.9507,1.4328,1.6314;3.5422,3.1224,-.0698;-2.3927,1.0811,1.7821;-4.5963,-1.4561,-.8972;-.7727,.1692,-3.3533;.566,-.7397,-2.6225;.8771,.8126,-3.4288;3.4569,.1985,3.5254;4.4117,-.7733,2.3762;3.3515,-1.5695,3.5519;-4.493,2.0766,2.5548;-6.6985,-.4638,-.0939;-6.6535,1.3069,1.6318;1.1971,-4.4227,-.8611;1.6921,-4.36,.8368;3.5342,-3.8274,-1.5615;4.0257,-3.7619,.1391;3.5008,-5.2848,-.5731; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461695/Gau-1979920.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461695/" 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 CONF131 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 1.7275 1.3508 1.4288 1.3363 1.4161 1.3704 1.351 1.3524 1.4266 1.1991 1.2616 1.3918 1.402 1.4723 1.3908 1.3921 1.3829 1.3859 1.0808 1.0818 1.4783 1.3944 1.3943 1.3859 1.0812 1.3844 1.0821 1.0874 1.0923 1.0923 1.0925 1.0925 1.0874 1.3882 1.082 1.3888 1.0819 1.0824 1.5073 1.094 1.094 1.0905 1.0908 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 114.3828 119.1143 121.2647 110.1921 113.2301 120.2405 118.7141 120.9882 119.1804 121.0389 119.78 116.2801 124.3925 119.3133 117.1358 113.9956 128.7788 119.3685 120.6967 119.9261 120.0212 121.3779 118.5941 120.7112 120.0083 119.2805 122.2946 117.9144 119.787 123.8315 111.3288 124.8383 119.8259 120.9208 119.2484 120.0963 120.1489 119.7514 106.9709 111.5857 111.4749 109.0861 108.8128 108.8379 111.9938 111.7551 106.1909 109.3149 108.6964 108.7582 120.2238 119.6486 120.1276 120.0088 119.8291 120.1621 120.0518 119.9877 119.9604 107.5826 109.84 109.8567 110.8974 110.6985 107.9693 111.7811 111.7232 109.0955 108.6042 107.7468 107.731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -91.5219 88.7747 176.4245 57.1889 -64.7352 177.7194 -3.6642 62.2452 -60.7971 -179.2478 -62.3918 120.7489 6.1129 -174.3067 175.1429 179.9056 59.1003 -59.5205 179.583 -4.0982 -179.3359 0.3713 -2.0564 177.6509 177.7534 -0.9373 0.5366 -178.1541 -63.0245 120.5613 114.2339 -62.1802 0.8642 179.797 -178.8375 0.0954 -177.5363 1.5092 1.041 -179.9135 178.9292 -1.058 0.0107 -179.9764 -0.5862 179.401 -179.6581 0.3291 14.9006 -165.5242 -165.8374 13.7379 179.2106 0.0253 -0.038 -179.2234 -179.9433 0.7317 -0.662 -179.9871 0.6194 -179.3652 179.8184 -0.1662 0.7805 -179.2663 -179.8918 0.0615 -0.5037 179.5963 179.4808 -0.4192 -0.199 179.7011 179.8479 -0.252 -61.0489 60.8905 179.8932 59.0892 -178.9714 -59.9687 178.9093 -59.1513 59.8514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2397.2139376376 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= 1.34D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.02D-07 NBFU= 662 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00645 0.00692 0.01339 0.01352 0.01505 0.01665 0.01830 0.01861 0.01923 0.02144 0.02172 0.02208 0.02214 0.02227 0.02228 0.02241 0.02245 0.02247 0.02255 0.02260 0.02267 0.02270 0.02284 0.02295 0.02337 0.02432 0.02467 0.03439 0.04509 0.05566 0.05607 0.05736 0.05921 0.06501 0.07037 0.10186 0.10296 0.10665 0.10771 0.11227 0.13544 0.14546 0.15808 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16031 0.16043 0.16077 0.16117 0.16625 0.20902 0.22002 0.22017 0.22082 0.22680 0.23363 0.24451 0.24805 0.24920 0.24943 0.24992 0.24999 0.25014 0.25051 0.25415 0.25602 0.26945 0.29197 0.31562 0.32535 0.33075 0.33571 0.34359 0.34404 0.34489 0.34527 0.34558 0.34702 0.34742 0.34815 0.35051 0.35110 0.35122 0.35352 0.35713 0.35760 0.35763 0.35776 0.35782 0.35891 0.36395 0.36761 0.37845 0.40406 0.41668 0.42857 0.43080 0.43171 0.43389 0.45322 0.46875 0.47136 0.47433 0.47716 0.47887 0.48102 0.48365 0.50281 0.51521 0.53609 0.54923 0.55840 0.59818 0.82148 1.03321 -1.80108302e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.32471 2.58450 2.73495 2.55792 2.71027 2.62233 2.60276 2.61875 2.73410 2.27854 2.40259 2.64498 2.66249 2.79197 2.64228 2.64119 2.62359 2.63022 2.04232 2.04666 2.80039 2.64843 2.64834 2.63002 2.04455 2.62722 2.04692 2.05704 2.06554 2.06615 2.06739 2.06730 2.05759 2.63711 2.04860 2.63853 2.04856 2.04947 2.85852 2.06818 2.06806 2.06616 2.06616 2.06632 2.00091 2.07570 2.11016 1.92030 1.96424 2.09709 2.07659 2.10928 2.07805 2.11905 2.08587 2.02858 2.16855 2.08580 2.03914 1.99621 2.24653 2.08977 2.09418 2.09922 2.09445 2.11068 2.07797 2.10379 2.08988 2.08949 2.13466 2.05583 2.09265 2.15215 1.94119 2.18985 2.09070 2.09596 2.09652 2.09497 2.08366 2.10455 1.85083 1.92632 1.92905 1.91716 1.91843 1.92097 1.93975 1.93529 1.83946 1.92315 1.91168 1.91268 2.09729 2.08963 2.09627 2.09394 2.09210 2.09715 2.09682 2.09312 2.09324 1.86097 1.89933 1.89861 1.95184 1.94889 1.90265 1.93637 1.93546 1.90991 1.89842 1.89109 1.89149 -1.60984 1.55452 3.13718 1.06164 -1.06748 3.08117 -0.08479 1.10651 -1.03894 -3.10724 -1.13431 2.05754 0.12186 -3.01948 3.07705 3.13418 1.02606 -1.04481 3.13049 -0.06979 -3.10563 0.01363 0.01319 3.13246 3.09859 -0.01987 -0.01980 -3.13826 -1.12270 2.07638 1.99596 -1.08814 -0.01846 3.11761 -3.13719 -0.00112 -3.10289 0.02503 0.01359 3.14151 3.13089 -0.00349 -0.00517 -3.13954 -0.00116 3.13322 -3.12934 0.00504 0.09945 -3.04189 -3.05224 0.08961 3.13346 -0.00338 0.00217 -3.13467 -3.13565 0.00839 -0.00390 3.14014 0.00039 -3.13893 3.13723 -0.00208 0.00306 -3.13909 -3.14101 0.00003 -0.00124 3.14110 3.13807 -0.00278 -0.00049 3.14035 -3.14153 -0.00068 -1.05547 1.05626 -3.14124 1.01869 3.13042 -1.06707 -3.12710 -1.01537 1.07032 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00009 -0.00010 -0.00009 -0.00005 -0.00011 0.00009 0.00003 0.00006 -0.00002 -0.00009 0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00008 -0.00000 -0.00005 -0.00003 -0.00006 -0.00004 -0.00002 0.00004 -0.00001 0.00005 -0.00006 -0.00014 -0.00007 -0.00015 0.00001 0.00003 -0.00000 0.00001 0.00005 0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00005 0.00002 0.00007 0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00006 0.00002 0.00006 0.00003 -0.00005 0.00007 0.00005 -0.00002 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00014 0.00001 -0.00007 -0.00006 0.00002 -0.00002 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00006 -0.00003 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00000 -0.00002 -0.00003 0.00014 0.00013 -0.00032 -0.00034 -0.00032 -0.00023 -0.00031 0.00022 0.00018 0.00019 0.00020 0.00013 -0.00027 -0.00027 0.00003 -0.00003 -0.00003 -0.00004 -0.00009 -0.00001 -0.00007 -0.00006 -0.00013 -0.00012 -0.00001 0.00007 0.00006 0.00013 0.00010 0.00002 0.00004 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00005 0.00001 -0.00004 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00006 0.00011 0.00011 0.00006 0.00007 0.00001 0.00002 -0.00006 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00005 -0.00000 -0.00003 0.00000 0.00005 0.00002 3.32471 2.58448 2.73501 2.55794 2.71033 2.62236 2.60271 2.61882 2.73415 2.27852 2.40254 2.64503 2.66249 2.79197 2.64227 2.64120 2.62358 2.63023 2.04231 2.04666 2.80041 2.64843 2.64834 2.63002 2.04455 2.62722 2.04692 2.05704 2.06553 2.06614 2.06738 2.06728 2.05758 2.63711 2.04860 2.63853 2.04856 2.04947 2.85849 2.06817 2.06805 2.06615 2.06616 2.06632 2.00090 2.07584 2.11017 1.92023 1.96418 2.09711 2.07657 2.10928 2.07807 2.11904 2.08585 2.02855 2.16861 2.08577 2.03911 1.99618 2.24659 2.08976 2.09417 2.09924 2.09448 2.11070 2.07793 2.10378 2.08989 2.08949 2.13467 2.05585 2.09263 2.15217 1.94117 2.18985 2.09071 2.09596 2.09650 2.09498 2.08367 2.10453 1.85086 1.92631 1.92902 1.91716 1.91843 1.92098 1.93976 1.93529 1.83946 1.92317 1.91165 1.91267 2.09729 2.08963 2.09626 2.09394 2.09211 2.09714 2.09681 2.09312 2.09325 1.86096 1.89931 1.89858 1.95185 1.94889 1.90267 1.93640 1.93550 1.90989 1.89842 1.89107 1.89146 -1.60970 1.55465 3.13686 1.06131 -1.06781 3.08094 -0.08510 1.10673 -1.03876 -3.10705 -1.13412 2.05767 0.12159 -3.01975 3.07708 3.13414 1.02603 -1.04485 3.13040 -0.06980 -3.10570 0.01357 0.01306 3.13234 3.09858 -0.01980 -0.01975 -3.13813 -1.12260 2.07641 1.99600 -1.08818 -0.01843 3.11763 -3.13717 -0.00110 -3.10284 0.02504 0.01356 3.14144 3.13091 -0.00347 -0.00515 -3.13953 -0.00117 3.13321 -3.12931 0.00507 0.09950 -3.04183 -3.05213 0.08972 3.13353 -0.00331 0.00219 -3.13465 -3.13571 0.00834 -0.00391 3.14013 0.00039 -3.13894 3.13722 -0.00210 0.00306 -3.13906 -3.14102 0.00005 -0.00125 3.14108 3.13807 -0.00278 -0.00048 3.14037 -3.14155 -0.00070 -1.05550 1.05627 -3.14125 1.01864 3.13042 -1.06710 -3.12710 -1.01533 1.07034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001099 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.356499e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7594 1.3677 1.4473 1.3536 1.4342 1.3877 1.3773 1.3858 1.4468 1.2058 1.2714 1.3997 1.4089 1.4774 1.3982 1.3977 1.3883 1.3919 1.0807 1.083 1.4819 1.4015 1.4014 1.3917 1.0819 1.3903 1.0832 1.0885 1.093 1.0934 1.094 1.094 1.0888 1.3955 1.0841 1.3963 1.084 1.0845 1.5127 1.0944 1.0944 1.0934 1.0934 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 114.6439 118.9288 120.9034 110.025 112.5429 120.1544 118.9798 120.8527 119.0633 121.4125 119.5115 116.2291 124.2489 119.5075 116.8338 114.3742 128.7166 119.7353 119.9877 120.2762 120.0034 120.9331 119.0589 120.5384 119.7412 119.7191 122.3071 117.7905 119.8998 123.3091 111.2219 125.469 119.7883 120.0894 120.1217 120.033 119.3848 120.5821 106.0447 110.3699 110.5264 109.8451 109.9179 110.0633 111.1395 110.8838 105.3933 110.1881 109.531 109.5886 120.1657 119.7268 120.1074 119.9738 119.8685 120.1577 120.1391 119.9269 119.934 106.6257 108.8237 108.7821 111.8319 111.6629 109.0138 110.9458 110.8939 109.4299 108.7715 108.3516 108.3743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -92.2369 89.0676 179.7473 60.8276 -61.1622 176.538 -4.8579 63.3985 -59.5268 -178.0317 -64.9914 117.8885 6.9819 -173.0037 176.3022 179.575 58.7892 -59.8631 179.3639 -3.9986 -177.9396 0.7811 0.7558 179.4765 177.536 -1.1382 -1.1346 -179.8089 -64.3259 118.9681 114.3601 -62.3459 -1.0577 178.6258 -179.7475 -0.064 -177.7823 1.4342 0.7789 179.9955 179.3867 -0.1999 -0.296 -179.8826 -0.0667 179.52 -179.2979 0.2888 5.6978 -174.2874 -174.8806 5.1342 179.5343 -0.1936 0.1246 -179.6034 -179.6597 0.4807 -0.2236 179.9168 0.0221 -179.8473 179.75 -0.1194 0.1753 -179.8564 -179.9668 0.0015 -0.0708 179.9719 179.798 -0.1593 -0.0283 179.929 -179.9965 -0.0392 -60.4742 60.5192 -179.9795 58.3665 179.3599 -61.1388 -179.1698 -58.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454325007 PCM SMD-Coulomb. 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5.830048 5.727708 9.291380 9.038551 10.126173 0.000000 8.283316 6.147214 3.914979 4.693397 2.076181 5.155457 2.565910 4.563294 5.731400 4.643493 3.730791 6.741436 5.850105 6.787243 6.610089 5.327391 7.182394 7.516720 6.095388 4.596636 8.490714 8.773394 9.207670 1.094371 2.169786 6.264244 7.751459 6.780426 7.380938 6.725340 5.127721 6.700528 5.626893 4.742014 4.277251 9.076831 9.541150 10.244778 1.782094 0.000000 7.408835 5.993817 4.907344 6.048175 2.634400 6.069184 3.924291 4.899023 5.550763 4.986731 4.749073 6.185795 5.684104 6.240987 8.032988 6.561179 8.765624 8.868165 5.422109 5.476885 10.149785 10.237386 10.817026 2.160107 1.093362 6.108051 6.997828 8.378562 8.554306 6.194487 4.439427 5.555037 6.500447 5.037357 5.640571 10.803443 10.948701 11.900154 2.514984 3.078728 0.000000 7.839333 6.519943 3.975021 6.033147 2.634001 6.635136 3.928081 4.811913 5.788286 4.461722 4.724001 6.356392 5.183650 6.087510 8.231824 6.842633 8.727743 9.244270 6.322776 4.191253 10.102213 10.549471 10.936560 2.159461 1.093364 5.361716 6.832069 8.171933 9.109840 7.191943 5.412193 6.533863 5.263267 3.731215 4.165022 10.617895 11.363555 11.998536 3.079799 2.510479 1.777712 0.000000 8.971957 7.305707 5.428273 6.706185 3.330187 6.794432 4.443474 5.951008 6.855960 5.909085 5.515395 7.606131 6.767608 7.561992 8.652241 7.237687 9.355269 9.466714 6.855013 5.807073 10.708910 10.804956 11.370892 2.141077 1.093451 7.060060 8.358249 8.967392 9.158397 7.548878 5.814214 7.146526 6.897496 5.462257 5.632481 11.342735 11.502336 12.436341 2.509594 2.508270 1.773105 1.773359 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:1.2669,4.0683,-.9369;-.1804,1.4494,-1.2187;2.3562,-.959,1.965;-1.0111,-.8241,.4536;2.0286,-2.1069,-.7109;-1.8141,-1.2148,-1.6386;.6869,-2.0817,-.365;1.1446,.2458,.3577;.8599,1.4305,-.331;2.1832,.2124,1.3092;.3223,-.9524,.0913;1.624,2.5742,-.0794;2.941,1.3635,1.5418;2.6568,2.5359,.8476;-3.3313,-.5772,.0978;-2.0116,-.9086,-.4892;-3.4712,-.1165,1.414;-4.4637,-.7261,-.7143;.1863,1.1427,-2.5847;3.4441,-1.0812,2.8917;-4.7356,.1886,1.9091;-5.7242,-.4216,-.2132;-5.8615,.0363,1.0987;2.4047,-3.4365,-1.1399;3.8709,-3.3742,-1.5069;3.7429,1.3637,2.2664;3.2419,3.4274,1.0372;-2.5984,.0057,2.0416;-4.3458,-1.0815,-1.7307;-.7353,1.1921,-3.1619;.6106,.1374,-2.6482;.9027,1.8768,-2.9634;3.3282,-.3875,3.7297;4.4026,-.913,2.3921;3.3981,-2.1055,3.258;-4.8424,.5473,2.9265;-6.5986,-.54,-.8429;-6.845,.2747,1.4886;1.783,-3.7209,-1.9945;2.2232,-4.1363,-.3184;4.0408,-2.6613,-2.3182;4.4761,-3.0781,-.6458;4.2047,-4.3608,-1.8399; 0.2437585 0.1428157 0.1168132 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= 676 676 676 676 676 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= 1.46D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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 1.31996085e+00 -1.70980728e-01 1.53871076e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 -0.001168258 0.010943649 -0.009916123 -0.012582584 0.000872138 -0.001856850 -0.004192619 -0.009560497 0.005199590 0.000103399 0.006478836 0.011648695 0.016514897 0.001788270 -0.004889085 0.000934532 -0.008177706 -0.013206907 -0.014801459 -0.007529242 0.004418598 -0.001660926 -0.001694222 0.000525822 0.005970130 0.000107295 0.003998961 -0.000351542 0.005329551 -0.005089900 0.007002947 0.007427739 -0.000324806 0.001787741 -0.003101511 0.005474740 0.004668295 0.001721468 0.002631472 0.004024630 0.003307852 0.000145673 0.002044292 -0.000871506 -0.000846174 -0.011632513 0.003439482 0.002052655 0.003696965 0.002935644 0.003033816 -0.002155632 -0.003678112 -0.003628840 0.000223527 -0.005037330 -0.010919562 0.008160992 -0.001233611 0.007789874 0.000255185 0.003378760 0.003502808 -0.003981153 -0.001498189 -0.001931269 -0.004604594 0.002305729 0.001696649 0.002441853 -0.012172063 -0.000392063 0.003304181 -0.000946661 -0.000822759 -0.000237616 -0.000719536 0.000434275 0.000157292 0.001113586 -0.000525871 0.001704127 -0.001096056 -0.000656335 0.001648993 -0.000654620 -0.000664375 -0.001803234 0.000355067 0.000476132 -0.000090200 -0.001045352 0.002402053 0.001289186 0.002082449 0.000508403 -0.001210760 0.001849456 0.000263640 0.000655251 -0.000062913 -0.002120773 -0.001058029 -0.001423488 0.000230436 -0.000011073 0.001085128 0.001133476 -0.001418842 -0.000472646 -0.000685119 -0.001351479 0.000689162 0.000547822 -0.001565144 0.001431425 -0.001115130 -0.000726139 0.001700469 0.001652680 -0.000514047 0.001539358 -0.001731191 0.000325922 0.001651742 0.001563591 0.000203504 -0.002558995 -0.000008731 0.016514897 0.004543834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1588.14246333266 -1588.14246647826 -0.000003145596 -1588.14246648382 -0.000000005562 -1588.14246650913 -0.000000025312 -1588.14246651098 -0.000000001854 -1588.14246651152 -0.000000000537 -1588.14246651140 0.000000000124 -1588.14246651153 -0.000000000135 -1588.14246651 8 1.582510524079e+03 -8.490728236585e+03 2.939445802989e+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) PT47020.100S 2024-08-23T13:42:34.000 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 0.345988 -0.040513 -0.111747 0.256417 0.207688 -0.207382 -0.388700 -0.367144 -0.509752 0.011258 0.334951 0.712953 -0.047837 -0.716697 1.010825 -1.038223 -0.124166 -0.212690 -0.309331 -0.279851 -0.478592 -0.320181 -0.163075 -0.125429 -0.512195 0.171374 0.181503 0.173698 0.165167 0.182789 0.185336 0.170481 0.167376 0.181553 0.183378 0.162731 0.163480 0.164931 0.174124 0.171737 0.157278 0.151634 0.164858 -0.00000 -101.56035 -19.18994 -19.17524 -19.16639 -19.15369 -19.12876 -14.37519 -10.32424 -10.28403 -10.25744 -10.25646 -10.23922 -10.22017 -10.21831 -10.21478 -10.20491 -10.19995 -10.19780 -10.18897 -10.18823 -10.18723 -10.18670 -10.18298 -10.18290 -10.15959 -9.47487 -7.23949 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1.54879 1.55327 1.56155 1.56523 1.56727 1.57202 1.58531 1.58779 1.59299 1.59878 1.60504 1.61015 1.61976 1.63404 1.64384 1.64558 1.65482 1.65874 1.66096 1.66364 1.67193 1.68186 1.69382 1.69923 1.70729 1.71593 1.72048 1.73172 1.74421 1.75089 1.75655 1.76120 1.76970 1.77807 1.78060 1.78455 1.78913 1.81435 1.82155 1.82585 1.82843 1.84816 1.86230 1.87068 1.88045 1.88639 1.89382 1.90723 1.91779 1.91883 1.92001 1.92975 1.93475 1.94501 1.94966 1.95878 1.96580 1.98200 1.98725 1.99733 2.01430 2.02340 2.02749 2.04134 2.04370 2.05390 2.06691 2.07278 2.07735 2.08306 2.09340 2.10629 2.11955 2.12941 2.14952 2.16214 2.18128 2.18151 2.18465 2.19625 2.21530 2.21726 2.25588 2.26527 2.27687 2.28590 2.30122 2.30583 2.32357 2.33645 2.35232 2.37950 2.39690 2.40184 2.40432 2.41089 2.42076 2.43224 2.45060 2.45707 2.45966 2.47200 2.48241 2.49534 2.50468 2.52606 2.54402 2.54611 2.56297 2.56656 2.58052 2.58627 2.59133 2.59371 2.60805 2.63293 2.63956 2.64439 2.65270 2.66325 2.66379 2.66753 2.67353 2.68098 2.70256 2.70338 2.71022 2.71696 2.72012 2.73458 2.74341 2.75599 2.75998 2.76750 2.78192 2.78961 2.79290 2.79709 2.80980 2.82336 2.83092 2.83380 2.84199 2.85148 2.85516 2.85816 2.86804 2.88473 2.90057 2.90452 2.92934 2.93115 2.93528 2.94078 2.96445 2.98114 3.02792 3.04293 3.04610 3.05399 3.06095 3.07854 3.08293 3.10446 3.10859 3.11817 3.13186 3.14719 3.15846 3.19279 3.20566 3.21096 3.22721 3.24156 3.25110 3.26815 3.28997 3.30344 3.31219 3.34482 3.36879 3.38065 3.38186 3.39690 3.41829 3.43151 3.44374 3.49817 3.53200 3.53857 3.58055 3.59650 3.61815 3.63234 3.68599 3.76448 3.77617 3.79318 3.81642 3.82046 3.82397 3.83058 3.83743 3.86093 3.89872 3.96311 3.99004 4.00649 4.02862 4.06710 4.07468 4.08572 4.10421 4.13085 4.15374 4.17513 4.21323 4.23871 4.24991 4.29253 4.35206 4.39724 4.71736 4.83964 4.84710 5.03651 5.09787 5.11437 5.12242 5.22856 5.27160 5.40616 5.42692 5.45431 5.49816 5.66896 5.73971 5.80817 5.81793 5.95545 9.80530 23.51952 23.62385 23.87781 23.88538 23.89863 23.90901 23.93047 23.93195 23.94676 23.94958 23.96247 23.98754 24.02047 24.05872 24.06238 24.09527 24.15169 24.18595 25.87169 26.20633 26.68691 35.58769 49.92464 49.94047 49.97674 49.98713 50.03619 215.80198 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 0.351512 -0.069925 -0.124568 0.234807 0.187439 -0.220979 -0.372960 -0.246852 -0.505955 -0.062284 0.096352 0.812902 -0.075936 -0.697773 0.832841 -0.717579 -0.149268 -0.153721 -0.319483 -0.278271 -0.478121 -0.353097 -0.166138 -0.119502 -0.513822 0.173289 0.185173 0.174760 0.166753 0.184665 0.188891 0.172492 0.170232 0.182428 0.184976 0.165396 0.165816 0.167444 0.175908 0.174399 0.158489 0.152839 0.166433 -0.00000 1.24342692e+00 -2.21584666e-01 1.49876602e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1605 -0.5632 3.8095 4.9818 -109.7625 -156.6207 -136.6422 -7.6228 5.2134 2.9927 24.5793 -22.2789 -2.3004 -7.6228 5.2134 2.9927 -62.6082 -61.9108 15.1410 65.0449 -13.7184 64.1451 36.0098 2.3531 -2.5324 4.7618 -6494.9867 -3647.4439 -1707.1408 -102.2055 134.4735 -168.2984 51.5738 74.3130 -53.8134 -1869.4494 -1374.1371 -897.4227 92.8840 16.5768 -73.9059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1588.1424665 7.752E-9 8.804E-6 17.3977319,-12.6299198,-4.7678121,-7.4701609,5.1456697,5.7413106 C01 [X(C18H18Cl1N1O5)] 1.3221744 0.0975378 1.443555 0.000003169 -0.000004671 0.000002123 0.000015071 0.000014014 0.000016951 -0.000005062 0.000007310 -0.000001486 -0.000015963 0.000000643 0.000000463 0.000028114 0.000012325 -0.000008629 -0.000000493 0.000012434 0.000017981 -0.000042166 0.000015814 0.000013365 0.000010715 -0.000000806 0.000006811 -0.000024137 -0.000000024 -0.000020624 -0.000001869 -0.000014147 0.000000205 0.000021300 -0.000027258 -0.000002849 0.000004741 0.000005236 -0.000001020 0.000001838 0.000004738 -0.000003046 0.000002792 0.000003898 -0.000004832 0.000001688 0.000007307 0.000002414 0.000010556 -0.000016337 -0.000018175 -0.000001607 -0.000002840 -0.000006335 0.000004201 0.000002951 0.000003920 0.000000984 -0.000015042 -0.000014719 0.000008331 -0.000008577 0.000007348 0.000002427 0.000003939 0.000000590 -0.000001569 0.000003073 -0.000002019 -0.000002362 0.000004566 -0.000000167 -0.000002523 -0.000017127 -0.000000230 -0.000015004 0.000009341 0.000004438 -0.000002870 0.000003009 -0.000006414 0.000001806 -0.000002683 -0.000000881 0.000001520 0.000004860 0.000000876 -0.000003085 0.000002553 -0.000000608 0.000000530 -0.000001542 -0.000000742 -0.000000117 0.000001237 0.000001112 -0.000001352 0.000000146 0.000000691 0.000000378 -0.000004520 0.000003613 -0.000001044 -0.000003891 0.000002787 0.000001322 0.000000164 0.000001056 0.000001527 0.000003338 -0.000000175 0.000000115 0.000003236 0.000000079 0.000000838 0.000004066 0.000000190 -0.000001446 0.000000147 0.000001914 -0.000001585 0.000001364 0.000001229 0.000001139 -0.000004478 0.000000102 0.000001867 -0.000004564 0.000000648 -0.000002712 -0.000003199 0.000002047 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:1.5425,3.3283,-2.1764;-.1601,.9216,-1.5916;2.3633,-.6972,2.0667;-1.077,-.645,.7237;1.7373,-2.545,-.1194;-2.062,-1.5485,-1.117;.4324,-2.2694,.2568;1.1568,.1019,.2204;.9352,1.0522,-.783;2.2537,.2379,1.0942;.2089,-1.0224,.3635;1.8191,2.1267,-.9214;3.1306,1.3145,.9357;2.908,2.2515,-.0692;-3.3834,-.2592,.4044;-2.1464,-.8944,-.1076;-3.3842,.5846,1.5235;-4.5805,-.5162,-.2776;.0767,.1839,-2.814;3.4989,-.6582,2.9418;-4.5756,1.1614,1.9536;-5.7675,.0614,.1584;-5.7663,.9009,1.2741;1.9555,-3.9752,-.1399;3.3907,-4.1879,-.5677;3.9793,1.4412,1.5929;3.5861,3.0883,-.1828;-2.4608,.7903,2.0484;-4.57,-1.1685,-1.1422;-.8754,.1613,-3.3411;.3994,-.8355,-2.5868;.8295,.6879,-3.4262;3.5093,.2616,3.534;4.4305,-.7536,2.3762;3.3839,-1.5156,3.603;-4.5746,1.8159,2.8178;-6.6923,-.1411,-.3697;-6.6925,1.3521,1.6129;1.2498,-4.43,-.8421;1.7691,-4.3744,.8618;3.5676,-3.772,-1.5633;4.0816,-3.7183,.1377;3.6058,-5.2596,-.5991; Gaussian 16 GINC-HOYO ALCAMI Optimization Benzoximate CONF131 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:1.5425,3.3283,-2.1764;-.1601,.9216,-1.5916;2.3633,-.6972,2.0667;-1.077,-.645,.7237;1.7373,-2.545,-.1194;-2.062,-1.5485,-1.117;.4324,-2.2694,.2568;1.1568,.1019,.2204;.9352,1.0522,-.783;2.2537,.2379,1.0942;.2089,-1.0224,.3635;1.8191,2.1267,-.9214;3.1306,1.3145,.9357;2.908,2.2515,-.0692;-3.3834,-.2592,.4044;-2.1464,-.8944,-.1076;-3.3843,.5846,1.5235;-4.5805,-.5162,-.2776;.0767,.1839,-2.814;3.4989,-.6582,2.9418;-4.5756,1.1614,1.9536;-5.7675,.0614,.1584;-5.7663,.9009,1.2741;1.9555,-3.9752,-.1399;3.3907,-4.1879,-.5677;3.9793,1.4412,1.5929;3.5861,3.0883,-.1828;-2.4608,.7903,2.0484;-4.57,-1.1685,-1.1422;-.8754,.1613,-3.3411;.3994,-.8355,-2.5868;.8295,.6879,-3.4262;3.5093,.2616,3.534;4.4305,-.7536,2.3762;3.3839,-1.5156,3.603;-4.5746,1.8159,2.8178;-6.6923,-.1411,-.3697;-6.6925,1.3521,1.6129;1.2498,-4.43,-.8421;1.7691,-4.3744,.8618;3.5676,-3.772,-1.5633;4.0816,-3.7183,.1377;3.6058,-5.2596,-.5991; Optimization Benzoximate CONF131 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 1.7594 1.3677 1.4473 1.3536 1.4342 1.3877 1.3773 1.3858 1.4468 1.2058 1.2714 1.3997 1.4089 1.4774 1.3982 1.3977 1.3883 1.3919 1.0807 1.083 1.4819 1.4015 1.4014 1.3917 1.0819 1.3903 1.0832 1.0885 1.093 1.0934 1.094 1.094 1.0888 1.3955 1.0841 1.3963 1.084 1.0845 1.5127 1.0944 1.0944 1.0934 1.0934 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 114.6439 118.9288 120.9034 110.025 112.5429 120.1544 118.9798 120.8527 119.0633 121.4125 119.5115 116.2291 124.2489 119.5075 116.8338 114.3742 128.7166 119.7353 119.9877 120.2762 120.0034 120.9331 119.0589 120.5384 119.7412 119.7191 122.3071 117.7905 119.8998 123.3091 111.2219 125.469 119.7883 120.0894 120.1217 120.033 119.3848 120.5821 106.0447 110.3699 110.5264 109.8451 109.9179 110.0633 111.1395 110.8838 105.3933 110.1881 109.531 109.5886 120.1657 119.7268 120.1074 119.9738 119.8685 120.1577 120.1391 119.9269 119.934 106.6257 108.8237 108.7821 111.8319 111.6629 109.0138 110.9458 110.8939 109.4299 108.7715 108.3516 108.3743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -92.2369 89.0676 179.7473 60.8276 -61.1622 176.538 -4.8579 63.3985 -59.5268 -178.0317 -64.9914 117.8885 6.9819 -173.0037 176.3022 179.575 58.7892 -59.8631 179.3639 -3.9986 -177.9396 0.7811 0.7558 179.4765 177.536 -1.1382 -1.1346 -179.8089 -64.3259 118.9681 114.3601 -62.3459 -1.0577 178.6258 -179.7475 -0.064 -177.7823 1.4342 0.7789 179.9955 179.3867 -0.1999 -0.296 -179.8826 -0.0667 179.52 -179.2979 0.2888 5.6978 -174.2874 -174.8806 5.1342 179.5343 -0.1936 0.1246 -179.6034 -179.6597 0.4807 -0.2236 179.9168 0.0221 -179.8473 179.75 -0.1194 0.1753 -179.8564 -179.9668 0.0015 -0.0708 179.9719 179.798 -0.1593 -0.0283 179.929 -179.9965 -0.0392 -60.4742 60.5192 -179.9795 58.3665 179.3599 -61.1388 -179.1698 -58.1765 61.3248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00210 0.00276 0.00388 0.00416 0.00452 0.00737 0.00862 0.01032 0.01145 0.01508 0.01551 0.01711 0.01762 0.01780 0.01900 0.01979 0.02107 0.02246 0.02331 0.02506 0.02509 0.02623 0.02707 0.02764 0.02825 0.02849 0.02887 0.03241 0.03559 0.04306 0.04348 0.04451 0.04718 0.06243 0.07029 0.07253 0.08378 0.08477 0.08512 0.08561 0.09539 0.10813 0.11359 0.11426 0.11735 0.11981 0.12108 0.12205 0.12371 0.12520 0.12561 0.12815 0.13298 0.15609 0.15768 0.16485 0.17834 0.18105 0.18405 0.18667 0.18682 0.18967 0.19022 0.19265 0.19366 0.19567 0.19873 0.20119 0.20731 0.21149 0.21353 0.22523 0.22741 0.23596 0.24276 0.24812 0.26088 0.27063 0.27231 0.30222 0.30442 0.30632 0.32010 0.32610 0.32632 0.33087 0.33186 0.33305 0.33362 0.33535 0.33776 0.34114 0.34161 0.34366 0.34711 0.35271 0.35355 0.35496 0.35659 0.35826 0.35895 0.35997 0.36106 0.36353 0.36546 0.37096 0.37943 0.39943 0.41427 0.42272 0.43781 0.44828 0.45507 0.46053 0.46250 0.46879 0.47306 0.49803 0.50520 0.51466 0.54395 0.73889 0.83971 Angle between quadratic step and forces= 76.06 degrees. 1 2 0.00032099 0.00000010 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.32471 2.58450 2.73495 2.55792 2.71027 2.62233 2.60276 2.61875 2.73410 2.27854 2.40259 2.64498 2.66249 2.79197 2.64228 2.64119 2.62359 2.63022 2.04232 2.04666 2.80039 2.64843 2.64834 2.63002 2.04455 2.62722 2.04692 2.05704 2.06554 2.06615 2.06739 2.06730 2.05759 2.63711 2.04860 2.63853 2.04856 2.04947 2.85852 2.06818 2.06806 2.06616 2.06616 2.06632 2.00091 2.07570 2.11016 1.92030 1.96424 2.09709 2.07659 2.10928 2.07805 2.11905 2.08587 2.02858 2.16855 2.08580 2.03914 1.99621 2.24653 2.08977 2.09418 2.09922 2.09445 2.11068 2.07797 2.10379 2.08988 2.08949 2.13466 2.05583 2.09265 2.15215 1.94119 2.18985 2.09070 2.09596 2.09652 2.09497 2.08366 2.10455 1.85083 1.92632 1.92905 1.91716 1.91843 1.92097 1.93975 1.93529 1.83946 1.92315 1.91168 1.91268 2.09729 2.08963 2.09627 2.09394 2.09210 2.09715 2.09682 2.09312 2.09324 1.86097 1.89933 1.89861 1.95184 1.94889 1.90265 1.93637 1.93546 1.90991 1.89842 1.89109 1.89149 -1.60984 1.55452 3.13718 1.06164 -1.06748 3.08117 -0.08479 1.10651 -1.03894 -3.10724 -1.13431 2.05754 0.12186 -3.01948 3.07705 3.13418 1.02606 -1.04481 3.13049 -0.06979 -3.10563 0.01363 0.01319 3.13246 3.09859 -0.01987 -0.01980 -3.13826 -1.12270 2.07638 1.99596 -1.08814 -0.01846 3.11761 -3.13719 -0.00112 -3.10289 0.02503 0.01359 3.14151 3.13089 -0.00349 -0.00517 -3.13954 -0.00116 3.13322 -3.12934 0.00504 0.09945 -3.04189 -3.05224 0.08961 3.13346 -0.00338 0.00217 -3.13467 -3.13565 0.00839 -0.00390 3.14014 0.00039 -3.13893 3.13723 -0.00208 0.00306 -3.13909 -3.14101 0.00003 -0.00124 3.14110 3.13807 -0.00278 -0.00049 3.14035 -3.14153 -0.00068 -1.05547 1.05626 -3.14124 1.01869 3.13042 -1.06707 -3.12710 -1.01537 1.07032 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00007 -0.00000 0.00004 0.00004 -0.00002 0.00012 0.00003 -0.00003 -0.00004 0.00005 -0.00000 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00010 -0.00002 -0.00007 -0.00006 0.00004 -0.00001 -0.00003 0.00004 -0.00000 -0.00004 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00006 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00005 -0.00002 -0.00000 -0.00003 -0.00004 0.00022 0.00022 -0.00049 -0.00051 -0.00050 -0.00049 -0.00058 0.00046 0.00042 0.00043 -0.00001 -0.00004 0.00007 0.00005 0.00001 -0.00006 -0.00006 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00005 0.00003 0.00002 0.00010 0.00003 -0.00001 -0.00004 -0.00008 -0.00002 -0.00000 -0.00002 -0.00000 0.00006 0.00004 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00030 0.00029 0.00036 0.00034 0.00008 0.00011 0.00002 0.00005 -0.00008 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00006 0.00003 -0.00002 -0.00006 0.00007 -0.00000 0.00004 0.00004 -0.00002 0.00012 0.00003 -0.00003 -0.00004 0.00005 -0.00000 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00010 -0.00002 -0.00007 -0.00006 0.00004 -0.00001 -0.00003 0.00004 -0.00000 -0.00004 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00006 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00005 -0.00002 -0.00000 -0.00003 -0.00004 0.00022 0.00022 -0.00049 -0.00051 -0.00050 -0.00049 -0.00058 0.00046 0.00042 0.00043 -0.00001 -0.00004 0.00007 0.00005 0.00001 -0.00006 -0.00006 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00005 0.00003 0.00002 0.00010 0.00003 -0.00001 -0.00004 -0.00008 -0.00002 -0.00000 -0.00002 -0.00000 0.00006 0.00004 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00030 0.00029 0.00036 0.00034 0.00008 0.00011 0.00002 0.00005 -0.00008 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00006 0.00003 3.32469 2.58444 2.73502 2.55792 2.71031 2.62237 2.60274 2.61887 2.73413 2.27851 2.40255 2.64502 2.66249 2.79199 2.64229 2.64121 2.62359 2.63022 2.04231 2.04666 2.80041 2.64842 2.64834 2.63002 2.04456 2.62723 2.04693 2.05704 2.06553 2.06615 2.06739 2.06729 2.05758 2.63712 2.04860 2.63854 2.04856 2.04947 2.85848 2.06818 2.06806 2.06616 2.06616 2.06633 2.00093 2.07580 2.11014 1.92023 1.96418 2.09713 2.07658 2.10925 2.07809 2.11904 2.08583 2.02857 2.16859 2.08577 2.03910 1.99619 2.24659 2.08977 2.09418 2.09923 2.09447 2.11070 2.07794 2.10379 2.08988 2.08948 2.13466 2.05585 2.09263 2.15217 1.94116 2.18986 2.09071 2.09597 2.09650 2.09498 2.08368 2.10452 1.85083 1.92631 1.92900 1.91718 1.91845 1.92100 1.93976 1.93529 1.83945 1.92317 1.91165 1.91267 2.09729 2.08962 2.09627 2.09394 2.09210 2.09715 2.09681 2.09312 2.09325 1.86096 1.89932 1.89859 1.95184 1.94889 1.90267 1.93641 1.93551 1.90989 1.89842 1.89106 1.89145 -1.60961 1.55475 3.13669 1.06113 -1.06798 3.08068 -0.08536 1.10697 -1.03852 -3.10681 -1.13432 2.05750 0.12193 -3.01943 3.07707 3.13411 1.02600 -1.04488 3.13044 -0.06980 -3.10565 0.01362 0.01311 3.13237 3.09854 -0.01984 -0.01978 -3.13816 -1.12267 2.07637 1.99592 -1.08822 -0.01848 3.11761 -3.13721 -0.00112 -3.10283 0.02507 0.01357 3.14146 3.13092 -0.00346 -0.00516 -3.13953 -0.00116 3.13322 -3.12931 0.00507 0.09975 -3.04160 -3.05188 0.08995 3.13354 -0.00327 0.00220 -3.13462 -3.13573 0.00833 -0.00393 3.14013 0.00039 -3.13894 3.13720 -0.00212 0.00306 -3.13906 -3.14103 0.00004 -0.00126 3.14107 3.13806 -0.00280 -0.00047 3.14038 -3.14153 -0.00068 -1.05549 1.05630 -3.14123 1.01866 3.13045 -1.06707 -3.12710 -1.01531 1.07035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001289 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.664316e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7594 1.3677 1.4473 1.3536 1.4342 1.3877 1.3773 1.3858 1.4468 1.2058 1.2714 1.3997 1.4089 1.4774 1.3982 1.3977 1.3883 1.3919 1.0807 1.083 1.4819 1.4015 1.4014 1.3917 1.0819 1.3903 1.0832 1.0885 1.093 1.0934 1.094 1.094 1.0888 1.3955 1.0841 1.3963 1.084 1.0845 1.5127 1.0944 1.0944 1.0934 1.0934 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 114.6439 118.9288 120.9034 110.025 112.5429 120.1544 118.9798 120.8527 119.0633 121.4125 119.5115 116.2291 124.2489 119.5075 116.8338 114.3742 128.7166 119.7353 119.9877 120.2762 120.0034 120.9331 119.0589 120.5384 119.7412 119.7191 122.3071 117.7905 119.8998 123.3091 111.2219 125.469 119.7883 120.0894 120.1217 120.033 119.3848 120.5821 106.0447 110.3699 110.5264 109.8451 109.9179 110.0633 111.1395 110.8838 105.3933 110.1881 109.531 109.5886 120.1657 119.7268 120.1074 119.9738 119.8685 120.1577 120.1391 119.9269 119.934 106.6257 108.8237 108.7821 111.8319 111.6629 109.0138 110.9458 110.8939 109.4299 108.7715 108.3516 108.3743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -92.2369 89.0676 179.7473 60.8276 -61.1622 176.538 -4.8579 63.3985 -59.5268 -178.0317 -64.9914 117.8885 6.9819 -173.0037 176.3022 179.575 58.7892 -59.8631 179.3639 -3.9986 -177.9396 0.7811 0.7558 179.4765 177.536 -1.1382 -1.1346 -179.8089 -64.3259 118.9681 114.3601 -62.3459 -1.0577 178.6258 -179.7475 -0.064 -177.7823 1.4342 0.7789 179.9955 179.3867 -0.1999 -0.296 -179.8826 -0.0667 179.52 -179.2979 0.2888 5.6978 -174.2874 -174.8806 5.1342 179.5343 -0.1936 0.1246 -179.6034 -179.6597 0.4807 -0.2236 179.9168 0.0221 -179.8473 179.75 -0.1194 0.1753 -179.8564 -179.9668 0.0015 -0.0708 179.9719 179.798 -0.1593 -0.0283 179.929 -179.9965 -0.0392 -60.4742 60.5192 -179.9795 58.3665 179.3599 -61.1388 -179.1698 -58.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 691 A 666 A 666 1061 691 95 95 2380.6713849707 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 -0.0454341789 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.005480 0.000000 5.906091 4.729794 0.000000 5.572983 2.941952 3.693454 0.000000 6.226116 4.217183 2.930117 3.498755 0.000000 6.156014 3.153298 5.517577 2.274822 4.052526 0.000000 6.203751 3.734946 3.078300 2.266032 1.385785 2.937515 0.000000 4.037668 2.385235 2.345854 2.408470 2.731044 3.856524 2.479734 0.000000 2.736911 1.367658 3.636048 3.033033 3.744819 3.982199 3.516680 1.399663 0.000000 4.555526 3.675176 1.353593 3.465494 3.079583 5.167685 3.210070 1.408927 2.434205 0.000000 5.211252 2.781604 2.765486 1.387677 2.210829 2.761466 1.271394 1.477449 2.479060 2.510572 0.000000 1.759359 2.412243 4.147186 4.333079 4.740768 5.348646 4.757828 2.417064 1.398234 2.796230 3.763005 0.000000 4.032693 4.167823 2.432096 4.646343 4.236854 6.274856 4.537198 2.424525 2.800531 1.397656 3.784837 2.414225 0.000000 2.732128 3.674211 3.681510 4.989796 4.937567 6.343375 5.164637 2.787730 2.416602 2.415829 4.265019 1.388342 1.391853 0.000000 6.617757 3.970920 5.998321 2.360233 5.632231 2.392386 4.315497 4.558301 4.666958 5.700864 3.672780 5.875105 6.722520 6.790456 0.000000 5.976523 3.073357 5.010366 1.377320 4.219951 1.205751 2.945081 3.465751 3.707010 4.699680 2.405387 5.051240 5.815107 5.953626 1.481904 0.000000 6.744540 4.495803 5.913719 2.734064 6.222886 3.642896 4.931179 4.748911 4.918971 5.664860 4.103506 5.952335 6.581953 6.701318 1.401491 2.525910 0.000000 7.475007 4.830489 7.331031 3.646060 6.637462 2.848380 5.337430 5.791921 5.756571 7.011116 4.858554 6.953729 8.017800 7.986312 1.401444 2.469143 2.426187 0.000000 3.527341 1.447272 5.461337 3.812257 4.179148 3.233383 3.946526 3.221943 2.369766 4.473903 3.401335 3.223772 4.966427 4.452574 4.746323 3.664676 5.563519 5.349151 0.000000 6.776081 6.036187 1.434215 5.085159 4.004289 6.941907 4.382771 3.670051 4.834506 2.401526 4.195747 5.049888 2.837539 4.228634 7.346058 6.420622 7.136834 8.698342 6.749058 0.000000 7.692995 5.667662 7.184320 4.125043 7.608406 4.805269 6.303113 6.081664 6.153843 6.944777 5.494419 7.077375 7.774646 7.828405 2.416436 3.791568 1.391747 2.791515 6.732744 8.335755 0.000000 8.340229 5.936814 8.386133 4.777045 7.949464 4.236731 6.624324 6.924738 6.840667 8.077534 6.077404 7.936544 9.019549 8.950618 2.418099 3.754609 2.795919 1.390265 6.557888 9.702194 2.419420 0.000000 8.438903 6.296172 8.322961 4.968146 8.373809 5.043711 7.036289 7.048242 7.011738 8.049316 6.342811 7.991290 8.912953 8.880976 2.789262 4.270352 2.415840 2.412876 7.167117 9.542333 1.395500 1.396251 0.000000 7.593260 5.528171 3.972509 4.586038 1.446822 4.794095 2.320955 4.170130 5.169977 4.400165 3.467414 6.153210 5.524403 6.299482 6.527572 5.130041 7.216035 7.396090 5.289410 4.783461 8.568660 8.719416 9.241285 0.000000 7.905514 6.305823 4.492376 5.846408 2.373565 6.082772 3.621093 4.900416 5.790919 4.862354 4.583871 6.516885 5.710114 6.476716 7.891112 6.458984 8.546953 8.780987 5.927981 4.978705 9.921405 10.122155 10.636698 1.512662 0.000000 4.868910 5.248338 2.721879 5.538302 4.883450 7.264844 5.304131 3.412289 3.881052 2.162033 4.668600 3.384890 1.080750 2.136942 7.649385 6.772783 7.413490 8.977694 6.019238 2.541207 8.566990 9.947943 9.765701 6.036153 6.058196 0.000000 2.865019 4.551209 4.570105 6.041800 5.929274 7.367032 6.232516 3.870775 3.396085 3.395760 5.348031 2.142977 2.145897 1.083048 7.754060 6.980680 7.600407 8.927199 5.260660 4.879261 8.653935 9.837153 9.714665 7.249354 7.289024 2.453709 0.000000 6.349524 4.308148 5.048232 2.393704 5.783433 3.955846 4.576241 4.111288 4.429301 4.841708 3.640333 5.378059 5.725160 5.953473 2.157582 2.754165 1.081929 3.407319 5.518157 6.197970 2.149149 3.877841 3.396735 6.855786 8.115852 6.488906 6.842893 0.000000 7.658538 4.900813 7.654417 3.994660 6.536336 2.536813 5.309749 6.022231 5.947119 7.317252 5.012682 7.192269 8.353680 8.292726 2.151055 2.649435 3.403733 1.083185 5.120196 9.058014 3.874648 2.153708 3.398856 7.173842 8.533477 9.347820 9.250081 4.297166 0.000000 4.151200 2.037245 6.361633 4.148827 4.952737 3.045875 4.534684 4.100910 3.258154 5.428475 4.037400 4.120500 5.972407 5.421142 4.527202 3.631140 5.489704 4.855034 1.088541 7.699403 6.536418 6.015718 6.765123 5.947386 6.693814 7.039171 6.200584 5.652903 4.500373 0.000000 4.337244 2.095376 5.052892 3.629793 3.286470 2.954126 3.184913 3.054971 2.665327 4.259128 2.962381 3.682927 4.948823 4.707569 4.856908 3.554027 5.764282 5.498514 1.093038 6.340691 7.025185 6.809671 7.479105 4.273931 4.925855 5.955559 5.597353 5.684112 5.185835 1.785354 0.000000 3.007004 2.097552 5.868864 4.757382 4.712841 4.323655 4.740047 3.707882 2.670264 4.760754 4.203811 3.053524 4.971398 4.246772 5.772304 4.730000 6.501190 6.374283 1.093359 7.034884 7.640765 7.534093 8.101983 5.814769 6.205214 5.973275 4.886779 6.388118 6.149604 1.786413 1.791683 0.000000 6.773562 6.338111 2.094176 5.454683 4.936049 7.479809 5.158815 4.066912 5.088007 2.744082 4.753227 5.117173 2.828958 4.159798 7.587860 6.825311 7.188035 8.976506 7.217054 1.094017 8.286883 9.873944 9.568307 5.819145 6.052830 2.319521 4.670216 6.174871 9.443945 8.154903 6.952687 7.470470 0.000000 6.762290 6.294683 2.091014 5.751040 4.085383 7.415275 4.772225 4.012035 5.045669 2.713893 4.684522 5.097990 2.835822 4.162751 8.074028 7.031685 7.974212 9.396607 6.839042 1.093966 9.217085 10.468172 10.388745 4.778592 4.641389 2.373697 4.692766 7.069730 9.672677 7.853473 6.394405 6.979512 1.794349 0.000000 7.762402 6.744119 2.017810 5.380281 4.198501 7.206731 4.525099 4.360977 5.641525 3.262856 4.562672 6.015364 3.897190 5.282247 7.589869 6.688676 7.385306 8.915625 7.416438 1.088827 8.557991 9.904574 9.746205 4.701023 4.953460 3.624584 5.963997 6.472564 9.268340 8.317073 6.905365 7.796823 1.782945 1.783535 0.000000 8.040387 6.303241 7.417135 4.761820 8.214977 5.754618 6.951160 6.521783 6.626286 7.217108 6.079614 7.413365 7.947620 8.032082 3.398423 4.669084 2.146730 3.875583 7.484406 8.445036 1.084073 3.402030 2.154151 9.215585 10.533497 8.649257 8.787541 2.472262 4.958715 7.372486 7.809015 8.334552 8.263088 9.374922 8.663292 0.000000 9.116572 6.729947 9.394113 5.742987 8.769313 4.896893 7.462170 7.875029 7.731360 9.072892 6.995827 8.825639 10.015680 9.898556 3.400285 4.615375 3.879968 2.146886 7.204191 10.728247 3.402228 1.084050 2.155342 9.462434 10.866646 10.965315 10.775457 4.961890 2.481240 6.538836 7.462571 8.161295 10.930451 11.473110 10.917952 4.298259 0.000000 9.277815 7.288772 9.295798 6.026033 9.447238 6.108004 8.106668 8.069277 8.000750 9.030171 7.404622 8.914579 9.846499 9.788141 3.873793 5.354805 3.397259 3.394850 8.172194 10.472431 2.152614 2.153366 1.084531 10.307254 11.709738 10.672117 10.577748 4.290935 4.295254 7.732905 8.527467 9.078201 10.438204 11.346219 10.663799 2.480364 2.482043 0.000000 7.877578 5.584659 4.861539 4.710810 2.076754 4.398466 2.558080 4.655658 5.491488 5.152216 3.761472 6.581829 6.300597 6.927404 6.357401 4.957185 7.226084 7.044759 5.152888 5.796747 8.544849 8.391481 9.062130 1.094436 2.171924 6.917319 7.900454 7.026692 6.678149 5.642811 4.085099 5.748658 6.801923 5.830048 5.727708 9.291380 9.038551 10.126173 0.000000 8.283316 6.147214 3.914979 4.693397 2.076181 5.155457 2.565910 4.563294 5.731400 4.643493 3.730791 6.741436 5.850105 6.787243 6.610089 5.327391 7.182394 7.516720 6.095388 4.596636 8.490714 8.773394 9.207670 1.094371 2.169786 6.264244 7.751459 6.780426 7.380938 6.725340 5.127721 6.700528 5.626893 4.742014 4.277251 9.076831 9.541150 10.244778 1.782094 0.000000 7.408835 5.993817 4.907344 6.048175 2.634400 6.069184 3.924291 4.899023 5.550763 4.986731 4.749073 6.185795 5.684104 6.240987 8.032988 6.561179 8.765624 8.868165 5.422109 5.476885 10.149785 10.237386 10.817026 2.160107 1.093362 6.108051 6.997828 8.378562 8.554306 6.194487 4.439427 5.555037 6.500447 5.037357 5.640571 10.803443 10.948701 11.900154 2.514984 3.078728 0.000000 7.839333 6.519943 3.975021 6.033147 2.634001 6.635136 3.928081 4.811913 5.788286 4.461722 4.724001 6.356392 5.183650 6.087510 8.231824 6.842633 8.727743 9.244270 6.322776 4.191253 10.102213 10.549471 10.936560 2.159461 1.093364 5.361716 6.832069 8.171933 9.109840 7.191943 5.412193 6.533863 5.263267 3.731215 4.165022 10.617895 11.363555 11.998536 3.079799 2.510479 1.777712 0.000000 8.971957 7.305707 5.428273 6.706185 3.330187 6.794432 4.443474 5.951008 6.855960 5.909085 5.515395 7.606131 6.767608 7.561992 8.652241 7.237687 9.355269 9.466714 6.855013 5.807073 10.708910 10.804956 11.370892 2.141077 1.093451 7.060060 8.358249 8.967392 9.158397 7.548878 5.814214 7.146526 6.897496 5.462257 5.632481 11.342735 11.502336 12.436341 2.509594 2.508270 1.773105 1.773359 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:1.2669,4.0683,-.9369;-.1804,1.4494,-1.2187;2.3562,-.959,1.965;-1.0111,-.8241,.4536;2.0286,-2.1069,-.7109;-1.8141,-1.2148,-1.6386;.6869,-2.0817,-.365;1.1446,.2458,.3577;.8599,1.4305,-.331;2.1832,.2124,1.3092;.3223,-.9524,.0913;1.624,2.5742,-.0794;2.941,1.3635,1.5418;2.6568,2.5359,.8476;-3.3313,-.5772,.0978;-2.0116,-.9086,-.4892;-3.4712,-.1165,1.414;-4.4637,-.7261,-.7143;.1863,1.1427,-2.5847;3.4441,-1.0812,2.8917;-4.7356,.1886,1.9091;-5.7242,-.4216,-.2132;-5.8615,.0363,1.0987;2.4047,-3.4365,-1.1399;3.8709,-3.3742,-1.5069;3.7429,1.3637,2.2664;3.2419,3.4274,1.0372;-2.5984,.0057,2.0416;-4.3458,-1.0815,-1.7307;-.7353,1.1921,-3.1619;.6106,.1374,-2.6482;.9027,1.8768,-2.9634;3.3282,-.3875,3.7297;4.4026,-.913,2.3921;3.3981,-2.1055,3.258;-4.8424,.5473,2.9265;-6.5986,-.54,-.8429;-6.845,.2747,1.4886;1.783,-3.7209,-1.9945;2.2232,-4.1363,-.3184;4.0408,-2.6613,-2.3182;4.4761,-3.0781,-.6458;4.2047,-4.3608,-1.8399; 0.2437585 0.1428157 0.1168132 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= 1.46D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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 -1588.14246651125 -1588.14246651 1 1.582510525280e+03 -8.490728241141e+03 2.939445806345e+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. 13319 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= 750000000 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= 5.39D-14 1.00D-09 XBig12= 2.84D+02 7.01D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.39D-14 1.00D-09 XBig12= 5.06D+01 1.58D+00. 129 vectors produced by pass 2 Test12= 5.39D-14 1.00D-09 XBig12= 5.80D-01 7.85D-02. 129 vectors produced by pass 3 Test12= 5.39D-14 1.00D-09 XBig12= 3.74D-03 6.04D-03. 129 vectors produced by pass 4 Test12= 5.39D-14 1.00D-09 XBig12= 8.48D-06 2.00D-04. 118 vectors produced by pass 5 Test12= 5.39D-14 1.00D-09 XBig12= 1.56D-08 8.48D-06. 55 vectors produced by pass 6 Test12= 5.39D-14 1.00D-09 XBig12= 2.60D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 5.39D-14 1.00D-09 XBig12= 3.63D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 821 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.411 -18.473 334.645 26.606 7.760 325.158 402.328 -16.806 369.433 29.399 10.072 372.793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42232.400S 2024-08-23T15:12:02.000 -101.56035 -19.18994 -19.17524 -19.16639 -19.15369 -19.12876 -14.37519 -10.32424 -10.28403 -10.25744 -10.25646 -10.23922 -10.22017 -10.21831 -10.21478 -10.20491 -10.19995 -10.19780 -10.18897 -10.18823 -10.18723 -10.18670 -10.18298 -10.18290 -10.15959 -9.47487 -7.23949 -7.22971 -7.22934 -1.13513 -1.10195 -1.08178 -1.07044 -1.04855 -0.90017 -0.89066 -0.87159 -0.84838 -0.78776 -0.77779 -0.76011 -0.75983 -0.74927 -0.70888 -0.69837 -0.69068 -0.64951 -0.62632 -0.61590 -0.60512 -0.59924 -0.56013 -0.55384 -0.54807 -0.53190 -0.52591 -0.50637 -0.49795 -0.48977 -0.48264 -0.48014 -0.47662 -0.46824 -0.46278 -0.45838 -0.45246 -0.45032 -0.44641 -0.43401 -0.42580 -0.42349 -0.40661 -0.40500 -0.40121 -0.39799 -0.38598 -0.37932 -0.37249 -0.36863 -0.36651 -0.36257 -0.35556 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0.31861 0.32294 0.32601 0.32780 0.33028 0.33655 0.34446 0.34830 0.35288 0.35583 0.35963 0.36532 0.36853 0.37363 0.37747 0.37990 0.38802 0.38963 0.39737 0.40130 0.40395 0.41802 0.42479 0.42765 0.43022 0.43153 0.43390 0.44467 0.44616 0.45260 0.45964 0.46550 0.46750 0.47557 0.47911 0.48697 0.48897 0.50125 0.50512 0.50815 0.50957 0.52325 0.52564 0.52939 0.53281 0.53756 0.54228 0.54533 0.54794 0.55310 0.55619 0.55914 0.56321 0.56864 0.57435 0.57816 0.58848 0.58918 0.59656 0.59957 0.60258 0.61111 0.61961 0.62149 0.62629 0.63050 0.63878 0.64554 0.64859 0.65204 0.66238 0.66657 0.67432 0.67872 0.67967 0.68362 0.69176 0.69700 0.70081 0.70177 0.70875 0.71274 0.71763 0.72291 0.72884 0.73178 0.73897 0.74209 0.74778 0.75141 0.75696 0.76902 0.77537 0.77973 0.78291 0.79162 0.79895 0.80696 0.81410 0.82827 0.83135 0.83351 0.84030 0.84625 0.85031 0.85804 0.86277 0.86847 0.87145 0.88232 0.88538 0.89231 0.90602 0.90811 0.91253 0.92421 0.92888 0.93948 0.94247 0.94794 0.95753 0.96274 0.97786 0.98230 0.99285 0.99981 1.00271 1.01470 1.01760 1.02326 1.03022 1.03522 1.03859 1.04678 1.05020 1.05945 1.06670 1.07132 1.08108 1.08580 1.09653 1.11296 1.11405 1.12163 1.12417 1.12933 1.13909 1.14593 1.16041 1.17884 1.18294 1.19730 1.20451 1.22110 1.23235 1.23500 1.24321 1.24964 1.25968 1.26304 1.26605 1.26883 1.28493 1.30897 1.30960 1.31895 1.32958 1.33654 1.35461 1.35748 1.37487 1.39767 1.41563 1.43329 1.43825 1.44554 1.45471 1.46293 1.47174 1.48314 1.48674 1.49379 1.49852 1.51265 1.51653 1.52034 1.52626 1.54038 1.54571 1.54879 1.55327 1.56155 1.56523 1.56727 1.57202 1.58531 1.58779 1.59299 1.59878 1.60504 1.61015 1.61976 1.63404 1.64384 1.64558 1.65482 1.65874 1.66096 1.66364 1.67193 1.68186 1.69382 1.69923 1.70729 1.71593 1.72048 1.73172 1.74421 1.75089 1.75655 1.76120 1.76970 1.77807 1.78060 1.78455 1.78913 1.81435 1.82155 1.82585 1.82843 1.84816 1.86230 1.87068 1.88045 1.88639 1.89382 1.90723 1.91779 1.91883 1.92001 1.92975 1.93475 1.94501 1.94966 1.95878 1.96580 1.98200 1.98725 1.99733 2.01430 2.02340 2.02749 2.04134 2.04370 2.05390 2.06691 2.07278 2.07735 2.08306 2.09340 2.10629 2.11955 2.12941 2.14952 2.16214 2.18128 2.18151 2.18465 2.19625 2.21530 2.21726 2.25588 2.26527 2.27687 2.28590 2.30122 2.30583 2.32357 2.33645 2.35232 2.37950 2.39690 2.40184 2.40432 2.41089 2.42076 2.43224 2.45060 2.45707 2.45966 2.47200 2.48241 2.49534 2.50468 2.52606 2.54402 2.54611 2.56297 2.56656 2.58052 2.58627 2.59133 2.59371 2.60805 2.63293 2.63956 2.64439 2.65270 2.66325 2.66379 2.66753 2.67353 2.68098 2.70256 2.70338 2.71022 2.71696 2.72012 2.73458 2.74341 2.75599 2.75998 2.76750 2.78192 2.78961 2.79290 2.79709 2.80980 2.82336 2.83092 2.83380 2.84199 2.85148 2.85516 2.85816 2.86804 2.88473 2.90057 2.90452 2.92934 2.93115 2.93528 2.94078 2.96445 2.98114 3.02792 3.04293 3.04610 3.05399 3.06095 3.07854 3.08293 3.10446 3.10859 3.11817 3.13186 3.14719 3.15846 3.19279 3.20566 3.21096 3.22721 3.24156 3.25110 3.26815 3.28997 3.30344 3.31219 3.34482 3.36879 3.38065 3.38186 3.39690 3.41829 3.43151 3.44374 3.49817 3.53200 3.53857 3.58055 3.59650 3.61815 3.63234 3.68599 3.76448 3.77617 3.79318 3.81642 3.82046 3.82397 3.83058 3.83743 3.86093 3.89872 3.96311 3.99004 4.00649 4.02862 4.06710 4.07468 4.08572 4.10421 4.13085 4.15374 4.17513 4.21323 4.23871 4.24991 4.29253 4.35206 4.39724 4.71736 4.83964 4.84710 5.03651 5.09787 5.11437 5.12242 5.22856 5.27160 5.40616 5.42692 5.45431 5.49816 5.66896 5.73971 5.80817 5.81793 5.95545 9.80530 23.51952 23.62385 23.87781 23.88538 23.89863 23.90901 23.93047 23.93195 23.94676 23.94958 23.96247 23.98754 24.02047 24.05872 24.06238 24.09527 24.15169 24.18595 25.87169 26.20633 26.68691 35.58769 49.92464 49.94047 49.97674 49.98713 50.03619 215.80198 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 0.351512 -0.069925 -0.124568 0.234807 0.187439 -0.220979 -0.372960 -0.246852 -0.505955 -0.062284 0.096353 0.812902 -0.075936 -0.697773 0.832841 -0.717579 -0.149268 -0.153721 -0.319483 -0.278271 -0.478121 -0.353097 -0.166138 -0.119502 -0.513822 0.173289 0.185173 0.174760 0.166753 0.184665 0.188891 0.172492 0.170232 0.182428 0.184976 0.165396 0.165816 0.167444 0.175908 0.174399 0.158489 0.152839 0.166433 -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 0.351512 -0.069925 -0.124568 0.234807 0.187439 -0.220979 -0.372960 -0.246852 -0.505955 -0.062284 0.096353 0.812902 0.097353 -0.512600 0.832841 -0.717579 0.025491 0.013033 0.226564 0.259364 -0.312724 -0.187281 0.001305 0.230805 -0.036061 0.00000 1.24342645e+00 -2.21585072e-01 1.49876499e+00 3.80410880e+02 -1.84730895e+01 3.34644943e+02 2.66058309e+01 7.76014014e+00 3.25157926e+02 -4.8516 -1.0810 0.0012 0.0017 0.0022 6.2725 18.4203 27.0838 29.0095 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 17.6362 26.9826 28.9354 40.0728 47.0618 58.1415 71.4956 80.4030 96.1315 103.8844 114.3530 130.5238 141.7832 155.2083 167.3287 178.5122 187.5830 196.5748 239.1848 261.4446 264.2261 272.9433 288.4296 322.6436 349.1101 365.0459 369.4295 378.2266 409.8587 410.4495 423.6764 442.0833 474.5504 514.9020 550.1585 572.6750 614.1768 629.6550 637.8608 667.9230 676.4664 693.1418 705.3309 711.2010 744.1934 792.5964 810.0355 818.5202 835.9039 846.4352 859.0928 864.3281 904.4253 921.2031 955.6889 959.9955 1002.9747 1007.5030 1013.4580 1017.0572 1020.1843 1024.2225 1048.5031 1064.0080 1099.1218 1109.1992 1112.7784 1149.9364 1168.5376 1172.1328 1172.4482 1176.1354 1183.5857 1198.3876 1204.3754 1207.4158 1232.3373 1250.2346 1284.1419 1291.1116 1301.5054 1314.3425 1339.0860 1351.2286 1391.6327 1420.4707 1433.2067 1465.7697 1471.2833 1475.0190 1479.8532 1485.7731 1486.2871 1489.0117 1491.6674 1494.1070 1499.0583 1514.5106 1519.2039 1606.4824 1614.0336 1618.1798 1637.2357 1693.9490 1755.3507 3022.7553 3027.9747 3028.2938 3030.9564 3070.1285 3094.1092 3099.8177 3101.7673 3103.7001 3144.3508 3148.9488 3170.2980 3181.1271 3189.9154 3197.3614 3200.2275 3210.9487 3220.7726 7.1414 4.2189 3.9309 4.4340 4.4811 1.7272 3.2858 10.0222 4.7253 3.8406 4.0766 6.0625 4.9727 4.4754 1.1428 5.1131 4.9742 6.8268 3.0193 1.3704 1.2755 4.5284 4.9838 6.5786 4.2591 8.5322 11.2388 6.0470 4.6876 2.9472 5.4434 3.8258 6.5945 4.4328 7.9249 7.1782 6.7134 6.4515 5.6829 5.8982 5.0410 2.7428 3.2214 2.6571 6.6738 6.0882 2.7378 1.6616 1.0890 8.8488 1.2691 10.1020 2.4191 6.1882 1.3296 1.4265 1.3872 8.8150 6.6110 6.7657 1.3221 5.5360 2.6720 3.2785 5.1101 2.7937 2.3535 2.7897 1.3210 1.4263 1.4207 1.5150 1.1018 1.1857 1.4250 1.3869 3.0968 2.1223 4.6920 1.1056 5.6239 8.1484 2.7461 1.9570 1.2264 1.3878 2.9586 1.4671 1.0375 2.2340 1.0542 1.1544 1.0557 1.0432 1.1887 1.0853 1.8749 1.0881 2.1884 6.9157 7.7172 5.6650 5.5414 12.4434 12.9761 1.0325 1.0517 1.0333 1.0372 1.1091 1.1084 1.1076 1.1016 1.1052 1.1026 1.1043 1.0873 1.0902 1.0944 1.0909 1.0954 1.0941 1.0932 0.0013 0.0018 0.0019 0.0042 0.0058 0.0034 0.0099 0.0382 0.0257 0.0244 0.0314 0.0609 0.0589 0.0635 0.0189 0.0960 0.1031 0.1554 0.1018 0.0552 0.0525 0.1988 0.2443 0.4035 0.3058 0.6699 0.9037 0.5097 0.4640 0.2925 0.5757 0.4405 0.8750 0.6924 1.4133 1.3870 1.4920 1.5070 1.3623 1.5503 1.3591 0.7764 0.9442 0.7918 2.1777 2.2534 1.0584 0.6559 0.4483 3.7353 0.5519 4.4464 1.1658 3.0941 0.7155 0.7746 0.8222 5.2719 4.0006 4.1234 0.8107 3.4216 1.7307 2.1868 3.6373 2.0251 1.7170 2.1735 1.0628 1.1546 1.1506 1.2347 0.9094 1.0033 1.2179 1.1912 2.7709 1.9545 4.5586 1.0858 5.6128 8.2935 2.9013 2.1052 1.3993 1.6499 3.5806 1.8572 1.3232 2.8637 1.3602 1.5014 1.3740 1.3628 1.5583 1.4275 2.4824 1.4705 2.9759 10.5157 11.8449 8.7399 8.7517 21.0373 23.5571 5.5585 5.6812 5.5829 5.6142 6.1592 6.2519 6.2708 6.2446 6.2728 6.4228 6.4515 6.4385 6.5001 6.5614 6.5707 6.6097 6.6461 6.6816 2.1967 0.4416 0.2964 4.5718 0.5731 2.9071 3.6424 1.1589 1.6302 7.6435 4.9428 5.3332 1.9041 0.6364 0.4344 1.6301 1.9883 1.0407 8.0089 1.8288 1.8006 6.3777 0.6697 6.1495 4.0501 2.3253 4.3793 8.8275 5.1971 0.2936 3.7458 3.0580 1.0375 2.9312 19.7612 20.2926 42.5197 0.5286 33.8770 9.0101 26.5744 10.2146 136.3712 58.4971 7.6227 16.6630 12.2051 73.5962 3.8061 99.2255 0.8889 26.6701 3.4401 26.3529 0.2054 1.8526 0.5253 87.5097 133.9575 153.5092 0.4052 363.7303 63.5323 175.8825 942.8893 77.5840 152.7040 104.6696 16.8016 30.4536 38.3774 8.1376 0.7764 98.9078 2.1411 20.0461 488.8796 426.2469 28.6202 0.7339 183.4169 76.7723 6.0408 8.2331 5.4059 46.4205 102.1092 132.8755 10.1824 21.0644 19.6602 18.2230 3.7460 18.3249 15.1067 30.7283 166.4024 8.4011 1.6260 81.1070 102.4974 7.7257 53.9057 72.8151 678.9285 63.0978 66.2742 51.2430 20.4034 19.1282 35.7909 36.4102 35.4529 61.2130 18.9808 22.8126 0.3647 10.1423 15.3448 0.6112 9.0200 2.5393 0.5898 0.19 0.02 -0.09 0.08 0.07 -0.05 -0.07 0.03 0.04 -0.03 0.11 -0.01 -0.05 0.03 0.02 -0.02 0.13 -0.01 -0.05 0.07 0.01 0.01 0.05 -0.00 0.07 0.05 -0.03 -0.01 0.03 0.01 -0.03 0.08 -0.00 0.11 0.02 -0.05 0.03 0.00 0.00 0.09 0.00 -0.03 -0.05 -0.04 0.02 -0.03 0.07 0.00 -0.08 -0.18 0.07 -0.03 -0.01 0.00 0.09 0.03 -0.04 -0.08 0.00 0.05 -0.10 -0.29 0.09 -0.05 -0.12 0.02 -0.08 -0.26 0.07 -0.09 0.02 0.01 -0.09 -0.02 0.02 0.02 -0.01 0.02 0.13 -0.02 -0.04 -0.09 -0.20 0.09 -0.01 0.10 -0.03 0.10 0.06 -0.05 0.05 0.02 -0.01 0.12 -0.00 -0.04 -0.06 0.02 0.04 -0.07 -0.05 0.05 -0.13 0.01 0.06 -0.12 -0.40 0.13 -0.04 -0.10 0.01 -0.10 -0.35 0.09 -0.09 0.05 0.00 -0.12 0.02 -0.00 -0.06 -0.02 0.03 -0.08 -0.05 0.03 -0.12 -0.03 0.01 -0.06 0.04 0.06 -0.05 0.04 0.05 0.08 -0.01 -0.09 0.00 0.04 -0.01 -0.02 -0.04 0.03 0.02 0.03 -0.01 -0.02 -0.00 0.03 0.02 0.01 -0.02 -0.01 0.03 0.01 0.06 -0.00 -0.07 0.00 0.02 -0.00 -0.01 0.02 0.00 0.07 -0.01 -0.08 0.04 0.01 -0.05 -0.00 0.01 -0.02 0.01 0.03 -0.01 -0.03 -0.07 0.00 0.01 0.06 -0.06 -0.09 0.09 0.03 0.14 -0.03 -0.16 -0.04 -0.09 -0.01 0.01 0.04 -0.07 -0.02 -0.04 -0.04 -0.02 -0.09 0.17 -0.01 -0.14 0.20 0.10 -0.02 -0.12 0.04 0.00 -0.05 -0.04 -0.12 0.03 0.03 0.12 -0.08 -0.11 0.11 0.06 -0.09 0.09 -0.02 -0.10 0.11 0.03 0.20 -0.05 -0.14 0.11 -0.02 -0.22 0.16 -0.04 -0.18 -0.06 -0.16 0.01 0.02 0.09 -0.09 -0.03 -0.05 -0.05 -0.01 -0.17 0.19 -0.05 -0.00 0.24 0.02 -0.23 0.14 -0.03 -0.07 0.19 -0.02 -0.18 0.31 -0.04 -0.03 -0.04 -0.01 -0.05 -0.01 -0.00 0.02 0.03 0.01 -0.04 0.02 0.02 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.01 -0.03 -0.02 -0.02 -0.03 0.02 0.01 -0.04 0.01 -0.01 0.01 -0.00 0.02 0.01 -0.02 0.02 -0.01 -0.20 0.08 0.03 0.23 -0.06 -0.00 -0.06 -0.01 -0.02 0.04 0.05 -0.00 -0.16 0.08 0.04 0.27 -0.07 0.02 0.07 -0.00 0.04 0.02 -0.03 0.03 0.05 -0.04 -0.03 0.04 0.01 -0.05 0.02 -0.02 -0.02 -0.38 0.14 0.05 0.38 -0.11 0.00 -0.08 -0.01 0.01 -0.06 0.01 -0.00 -0.06 -0.01 -0.04 0.05 0.03 -0.01 0.05 0.06 -0.01 0.05 0.06 -0.01 -0.32 0.13 0.06 0.46 -0.13 0.03 0.10 -0.01 0.03 0.03 -0.03 0.05 -0.00 -0.04 0.01 0.07 -0.03 0.04 0.04 -0.04 0.04 0.06 -0.07 -0.01 0.01 0.02 0.03 0.00 -0.09 -0.07 -0.04 -0.04 -0.00 -0.03 -0.08 0.02 0.03 -0.09 -0.07 0.04 -0.07 0.01 -0.00 -0.11 -0.02 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0.000001056 0.000001528 0.000003335 -0.000000179 0.000000112 0.000003232 0.000000076 0.000000840 0.000004062 0.000000189 -0.000001448 0.000000145 0.000001911 -0.000001585 0.000001361 0.000001234 0.000001138 -0.000004478 0.000000102 0.000001867 -0.000004564 0.000000650 -0.000002712 -0.000003203 0.000002047 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:1.5425,3.3283,-2.1764;-.1601,.9216,-1.5916;2.3633,-.6972,2.0667;-1.077,-.645,.7237;1.7373,-2.545,-.1194;-2.062,-1.5485,-1.117;.4324,-2.2694,.2568;1.1568,.1019,.2204;.9352,1.0522,-.783;2.2537,.2379,1.0942;.2089,-1.0224,.3635;1.8191,2.1267,-.9214;3.1306,1.3145,.9357;2.908,2.2515,-.0692;-3.3834,-.2592,.4044;-2.1464,-.8944,-.1076;-3.3842,.5846,1.5235;-4.5805,-.5162,-.2776;.0767,.1839,-2.814;3.4989,-.6582,2.9418;-4.5756,1.1614,1.9536;-5.7675,.0614,.1584;-5.7663,.9009,1.2741;1.9555,-3.9752,-.1399;3.3907,-4.1879,-.5677;3.9793,1.4412,1.5929;3.5861,3.0883,-.1828;-2.4608,.7903,2.0484;-4.57,-1.1685,-1.1422;-.8754,.1613,-3.3411;.3994,-.8355,-2.5868;.8295,.6879,-3.4262;3.5093,.2616,3.534;4.4305,-.7536,2.3762;3.3839,-1.5156,3.603;-4.5746,1.8159,2.8178;-6.6923,-.1411,-.3697;-6.6925,1.3521,1.6129;1.2498,-4.43,-.8421;1.7691,-4.3744,.8618;3.5676,-3.772,-1.5633;4.0816,-3.7183,.1377;3.6058,-5.2596,-.5991; 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 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:1.5425,3.3283,-2.1764;-.1601,.9216,-1.5916;2.3633,-.6972,2.0667;-1.077,-.645,.7237;1.7373,-2.545,-.1194;-2.062,-1.5485,-1.117;.4324,-2.2694,.2568;1.1568,.1019,.2204;.9352,1.0522,-.783;2.2537,.2379,1.0942;.2089,-1.0224,.3635;1.8191,2.1267,-.9214;3.1306,1.3145,.9357;2.908,2.2515,-.0692;-3.3834,-.2592,.4044;-2.1464,-.8944,-.1076;-3.3843,.5846,1.5235;-4.5805,-.5162,-.2776;.0767,.1839,-2.814;3.4989,-.6582,2.9418;-4.5756,1.1614,1.9536;-5.7675,.0614,.1584;-5.7663,.9009,1.2741;1.9555,-3.9752,-.1399;3.3907,-4.1879,-.5677;3.9793,1.4412,1.5929;3.5861,3.0883,-.1828;-2.4608,.7903,2.0484;-4.57,-1.1685,-1.1422;-.8754,.1613,-3.3411;.3994,-.8355,-2.5868;.8295,.6879,-3.4262;3.5093,.2616,3.534;4.4305,-.7536,2.3762;3.3839,-1.5156,3.603;-4.5746,1.8159,2.8178;-6.6923,-.1411,-.3697;-6.6925,1.3521,1.6129;1.2498,-4.43,-.8421;1.7691,-4.3744,.8618;3.5676,-3.772,-1.5633;4.0816,-3.7183,.1377;3.6058,-5.2596,-.5991; 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 CONF131 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 2380.6713849707 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 -0.0454341789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.005480 0.000000 5.906091 4.729794 0.000000 5.572983 2.941952 3.693454 0.000000 6.226116 4.217183 2.930117 3.498755 0.000000 6.156014 3.153298 5.517577 2.274822 4.052526 0.000000 6.203751 3.734946 3.078300 2.266032 1.385785 2.937515 0.000000 4.037668 2.385235 2.345854 2.408470 2.731044 3.856524 2.479734 0.000000 2.736911 1.367658 3.636048 3.033033 3.744819 3.982199 3.516680 1.399663 0.000000 4.555526 3.675176 1.353593 3.465494 3.079583 5.167685 3.210070 1.408927 2.434205 0.000000 5.211252 2.781604 2.765486 1.387677 2.210829 2.761466 1.271394 1.477449 2.479060 2.510572 0.000000 1.759359 2.412243 4.147186 4.333079 4.740768 5.348646 4.757828 2.417064 1.398234 2.796230 3.763005 0.000000 4.032693 4.167823 2.432096 4.646343 4.236854 6.274856 4.537198 2.424525 2.800531 1.397656 3.784837 2.414225 0.000000 2.732128 3.674211 3.681510 4.989796 4.937567 6.343375 5.164637 2.787730 2.416602 2.415829 4.265019 1.388342 1.391853 0.000000 6.617757 3.970920 5.998321 2.360233 5.632231 2.392386 4.315497 4.558301 4.666958 5.700864 3.672780 5.875105 6.722520 6.790456 0.000000 5.976523 3.073357 5.010366 1.377320 4.219951 1.205751 2.945081 3.465751 3.707010 4.699680 2.405387 5.051240 5.815107 5.953626 1.481904 0.000000 6.744540 4.495803 5.913719 2.734064 6.222886 3.642896 4.931179 4.748911 4.918971 5.664860 4.103506 5.952335 6.581953 6.701318 1.401491 2.525910 0.000000 7.475007 4.830489 7.331031 3.646060 6.637462 2.848380 5.337430 5.791921 5.756571 7.011116 4.858554 6.953729 8.017800 7.986312 1.401444 2.469143 2.426187 0.000000 3.527341 1.447272 5.461337 3.812257 4.179148 3.233383 3.946526 3.221943 2.369766 4.473903 3.401335 3.223772 4.966427 4.452574 4.746323 3.664676 5.563519 5.349151 0.000000 6.776081 6.036187 1.434215 5.085159 4.004289 6.941907 4.382771 3.670051 4.834506 2.401526 4.195747 5.049888 2.837539 4.228634 7.346058 6.420622 7.136834 8.698342 6.749058 0.000000 7.692995 5.667662 7.184320 4.125043 7.608406 4.805269 6.303113 6.081664 6.153843 6.944777 5.494419 7.077375 7.774646 7.828405 2.416436 3.791568 1.391747 2.791515 6.732744 8.335755 0.000000 8.340229 5.936814 8.386133 4.777045 7.949464 4.236731 6.624324 6.924738 6.840667 8.077534 6.077404 7.936544 9.019549 8.950618 2.418099 3.754609 2.795919 1.390265 6.557888 9.702194 2.419420 0.000000 8.438903 6.296172 8.322961 4.968146 8.373809 5.043711 7.036289 7.048242 7.011738 8.049316 6.342811 7.991290 8.912953 8.880976 2.789262 4.270352 2.415840 2.412876 7.167117 9.542333 1.395500 1.396251 0.000000 7.593260 5.528171 3.972509 4.586038 1.446822 4.794095 2.320955 4.170130 5.169977 4.400165 3.467414 6.153210 5.524403 6.299482 6.527572 5.130041 7.216035 7.396090 5.289410 4.783461 8.568660 8.719416 9.241285 0.000000 7.905514 6.305823 4.492376 5.846408 2.373565 6.082772 3.621093 4.900416 5.790919 4.862354 4.583871 6.516885 5.710114 6.476716 7.891112 6.458984 8.546953 8.780987 5.927981 4.978705 9.921405 10.122155 10.636698 1.512662 0.000000 4.868910 5.248338 2.721879 5.538302 4.883450 7.264844 5.304131 3.412289 3.881052 2.162033 4.668600 3.384890 1.080750 2.136942 7.649385 6.772783 7.413490 8.977694 6.019238 2.541207 8.566990 9.947943 9.765701 6.036153 6.058196 0.000000 2.865019 4.551209 4.570105 6.041800 5.929274 7.367032 6.232516 3.870775 3.396085 3.395760 5.348031 2.142977 2.145897 1.083048 7.754060 6.980680 7.600407 8.927199 5.260660 4.879261 8.653935 9.837153 9.714665 7.249354 7.289024 2.453709 0.000000 6.349524 4.308148 5.048232 2.393704 5.783433 3.955846 4.576241 4.111288 4.429301 4.841708 3.640333 5.378059 5.725160 5.953473 2.157582 2.754165 1.081929 3.407319 5.518157 6.197970 2.149149 3.877841 3.396735 6.855786 8.115852 6.488906 6.842893 0.000000 7.658538 4.900813 7.654417 3.994660 6.536336 2.536813 5.309749 6.022231 5.947119 7.317252 5.012682 7.192269 8.353680 8.292726 2.151055 2.649435 3.403733 1.083185 5.120196 9.058014 3.874648 2.153708 3.398856 7.173842 8.533477 9.347820 9.250081 4.297166 0.000000 4.151200 2.037245 6.361633 4.148827 4.952737 3.045875 4.534684 4.100910 3.258154 5.428475 4.037400 4.120500 5.972407 5.421142 4.527202 3.631140 5.489704 4.855034 1.088541 7.699403 6.536418 6.015718 6.765123 5.947386 6.693814 7.039171 6.200584 5.652903 4.500373 0.000000 4.337244 2.095376 5.052892 3.629793 3.286470 2.954126 3.184913 3.054971 2.665327 4.259128 2.962381 3.682927 4.948823 4.707569 4.856908 3.554027 5.764282 5.498514 1.093038 6.340691 7.025185 6.809671 7.479105 4.273931 4.925855 5.955559 5.597353 5.684112 5.185835 1.785354 0.000000 3.007004 2.097552 5.868864 4.757382 4.712841 4.323655 4.740047 3.707882 2.670264 4.760754 4.203811 3.053524 4.971398 4.246772 5.772304 4.730000 6.501190 6.374283 1.093359 7.034884 7.640765 7.534093 8.101983 5.814769 6.205214 5.973275 4.886779 6.388118 6.149604 1.786413 1.791683 0.000000 6.773562 6.338111 2.094176 5.454683 4.936049 7.479809 5.158815 4.066912 5.088007 2.744082 4.753227 5.117173 2.828958 4.159798 7.587860 6.825311 7.188035 8.976506 7.217054 1.094017 8.286883 9.873944 9.568307 5.819145 6.052830 2.319521 4.670216 6.174871 9.443945 8.154903 6.952687 7.470470 0.000000 6.762290 6.294683 2.091014 5.751040 4.085383 7.415275 4.772225 4.012035 5.045669 2.713893 4.684522 5.097990 2.835822 4.162751 8.074028 7.031685 7.974212 9.396607 6.839042 1.093966 9.217085 10.468172 10.388745 4.778592 4.641389 2.373697 4.692766 7.069730 9.672677 7.853473 6.394405 6.979512 1.794349 0.000000 7.762402 6.744119 2.017810 5.380281 4.198501 7.206731 4.525099 4.360977 5.641525 3.262856 4.562672 6.015364 3.897190 5.282247 7.589869 6.688676 7.385306 8.915625 7.416438 1.088827 8.557991 9.904574 9.746205 4.701023 4.953460 3.624584 5.963997 6.472564 9.268340 8.317073 6.905365 7.796823 1.782945 1.783535 0.000000 8.040387 6.303241 7.417135 4.761820 8.214977 5.754618 6.951160 6.521783 6.626286 7.217108 6.079614 7.413365 7.947620 8.032082 3.398423 4.669084 2.146730 3.875583 7.484406 8.445036 1.084073 3.402030 2.154151 9.215585 10.533497 8.649257 8.787541 2.472262 4.958715 7.372486 7.809015 8.334552 8.263088 9.374922 8.663292 0.000000 9.116572 6.729947 9.394113 5.742987 8.769313 4.896893 7.462170 7.875029 7.731360 9.072892 6.995827 8.825639 10.015680 9.898556 3.400285 4.615375 3.879968 2.146886 7.204191 10.728247 3.402228 1.084050 2.155342 9.462434 10.866646 10.965315 10.775457 4.961890 2.481240 6.538836 7.462571 8.161295 10.930451 11.473110 10.917952 4.298259 0.000000 9.277815 7.288772 9.295798 6.026033 9.447238 6.108004 8.106668 8.069277 8.000750 9.030171 7.404622 8.914579 9.846499 9.788141 3.873793 5.354805 3.397259 3.394850 8.172194 10.472431 2.152614 2.153366 1.084531 10.307254 11.709738 10.672117 10.577748 4.290935 4.295254 7.732905 8.527467 9.078201 10.438204 11.346219 10.663799 2.480364 2.482043 0.000000 7.877578 5.584659 4.861539 4.710810 2.076754 4.398466 2.558080 4.655658 5.491488 5.152216 3.761472 6.581829 6.300597 6.927404 6.357401 4.957185 7.226084 7.044759 5.152888 5.796747 8.544849 8.391481 9.062130 1.094436 2.171924 6.917319 7.900454 7.026692 6.678149 5.642811 4.085099 5.748658 6.801923 5.830048 5.727708 9.291380 9.038551 10.126173 0.000000 8.283316 6.147214 3.914979 4.693397 2.076181 5.155457 2.565910 4.563294 5.731400 4.643493 3.730791 6.741436 5.850105 6.787243 6.610089 5.327391 7.182394 7.516720 6.095388 4.596636 8.490714 8.773394 9.207670 1.094371 2.169786 6.264244 7.751459 6.780426 7.380938 6.725340 5.127721 6.700528 5.626893 4.742014 4.277251 9.076831 9.541150 10.244778 1.782094 0.000000 7.408835 5.993817 4.907344 6.048175 2.634400 6.069184 3.924291 4.899023 5.550763 4.986731 4.749073 6.185795 5.684104 6.240987 8.032988 6.561179 8.765624 8.868165 5.422109 5.476885 10.149785 10.237386 10.817026 2.160107 1.093362 6.108051 6.997828 8.378562 8.554306 6.194487 4.439427 5.555037 6.500447 5.037357 5.640571 10.803443 10.948701 11.900154 2.514984 3.078728 0.000000 7.839333 6.519943 3.975021 6.033147 2.634001 6.635136 3.928081 4.811913 5.788286 4.461722 4.724001 6.356392 5.183650 6.087510 8.231824 6.842633 8.727743 9.244270 6.322776 4.191253 10.102213 10.549471 10.936560 2.159461 1.093364 5.361716 6.832069 8.171933 9.109840 7.191943 5.412193 6.533863 5.263267 3.731215 4.165022 10.617895 11.363555 11.998536 3.079799 2.510479 1.777712 0.000000 8.971957 7.305707 5.428273 6.706185 3.330187 6.794432 4.443474 5.951008 6.855960 5.909085 5.515395 7.606131 6.767608 7.561992 8.652241 7.237687 9.355269 9.466714 6.855013 5.807073 10.708910 10.804956 11.370892 2.141077 1.093451 7.060060 8.358249 8.967392 9.158397 7.548878 5.814214 7.146526 6.897496 5.462257 5.632481 11.342735 11.502336 12.436341 2.509594 2.508270 1.773105 1.773359 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:1.2669,4.0683,-.9369;-.1804,1.4494,-1.2187;2.3562,-.959,1.965;-1.0111,-.8241,.4536;2.0286,-2.1069,-.7109;-1.8141,-1.2148,-1.6386;.6869,-2.0817,-.365;1.1446,.2458,.3577;.8599,1.4305,-.331;2.1832,.2124,1.3092;.3223,-.9524,.0913;1.624,2.5742,-.0794;2.941,1.3635,1.5418;2.6568,2.5359,.8476;-3.3313,-.5772,.0978;-2.0116,-.9086,-.4892;-3.4712,-.1165,1.414;-4.4637,-.7261,-.7143;.1863,1.1427,-2.5847;3.4441,-1.0812,2.8917;-4.7356,.1886,1.9091;-5.7242,-.4216,-.2132;-5.8615,.0363,1.0987;2.4047,-3.4365,-1.1399;3.8709,-3.3742,-1.5069;3.7429,1.3637,2.2664;3.2419,3.4274,1.0372;-2.5984,.0057,2.0416;-4.3458,-1.0815,-1.7307;-.7353,1.1921,-3.1619;.6106,.1374,-2.6482;.9027,1.8768,-2.9634;3.3282,-.3875,3.7297;4.4026,-.913,2.3921;3.3981,-2.1055,3.258;-4.8424,.5473,2.9265;-6.5986,-.54,-.8429;-6.845,.2747,1.4886;1.783,-3.7209,-1.9945;2.2232,-4.1363,-.3184;4.0408,-2.6613,-2.3182;4.4761,-3.0781,-.6458;4.2047,-4.3608,-1.8399; 0.2437585 0.1428157 0.1168132 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= 1.46D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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 -1588.14246651145 -1588.14246651 1 1.582510524052e+03 -8.490728240623e+03 2.939445807055e+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. PT341.800S 2024-08-23T15:12:47.000 -101.56035 -19.18994 -19.17524 -19.16639 -19.15369 -19.12876 -14.37519 -10.32424 -10.28403 -10.25744 -10.25646 -10.23922 -10.22017 -10.21831 -10.21478 -10.20491 -10.19995 -10.19780 -10.18897 -10.18823 -10.18723 -10.18670 -10.18298 -10.18290 -10.15959 -9.47487 -7.23949 -7.22971 -7.22934 -1.13513 -1.10195 -1.08178 -1.07044 -1.04855 -0.90017 -0.89066 -0.87159 -0.84838 -0.78776 -0.77779 -0.76011 -0.75983 -0.74927 -0.70888 -0.69837 -0.69068 -0.64951 -0.62632 -0.61590 -0.60512 -0.59924 -0.56013 -0.55384 -0.54807 -0.53190 -0.52591 -0.50637 -0.49795 -0.48977 -0.48264 -0.48014 -0.47662 -0.46824 -0.46278 -0.45838 -0.45246 -0.45032 -0.44641 -0.43401 -0.42580 -0.42349 -0.40661 -0.40500 -0.40121 -0.39799 -0.38598 -0.37932 -0.37249 -0.36863 -0.36651 -0.36257 -0.35556 -0.35021 -0.34862 -0.33817 -0.32334 -0.31639 -0.31253 -0.29625 -0.29152 -0.27500 -0.27215 -0.26850 -0.25286 -0.23470 -0.06721 -0.04922 -0.02331 -0.01641 -0.00677 0.00329 0.00528 0.01159 0.01755 0.02197 0.02639 0.02938 0.03416 0.03628 0.03816 0.04197 0.04392 0.04864 0.05085 0.05610 0.05794 0.06201 0.06581 0.06748 0.07140 0.07357 0.07574 0.07842 0.08249 0.08532 0.09055 0.09186 0.09695 0.09805 0.10070 0.10253 0.10862 0.11127 0.11847 0.12112 0.12392 0.12692 0.12876 0.13175 0.13537 0.13820 0.13946 0.14202 0.14504 0.14703 0.14894 0.15146 0.15219 0.15438 0.16203 0.16391 0.16882 0.17062 0.17559 0.17793 0.17887 0.18053 0.18575 0.18758 0.19108 0.19282 0.19460 0.19785 0.20088 0.20221 0.20605 0.20800 0.20869 0.21049 0.21104 0.21535 0.21912 0.22187 0.22464 0.22737 0.22951 0.23202 0.23619 0.23727 0.24178 0.24243 0.24351 0.24748 0.24991 0.25228 0.25800 0.25875 0.26000 0.26516 0.26683 0.27037 0.27197 0.27505 0.27906 0.28194 0.28293 0.28497 0.29199 0.29954 0.30542 0.30809 0.31154 0.31215 0.31737 0.31861 0.32294 0.32601 0.32780 0.33028 0.33655 0.34446 0.34830 0.35288 0.35583 0.35963 0.36532 0.36853 0.37363 0.37747 0.37990 0.38802 0.38963 0.39737 0.40130 0.40395 0.41802 0.42479 0.42765 0.43022 0.43153 0.43390 0.44467 0.44616 0.45260 0.45964 0.46550 0.46750 0.47557 0.47911 0.48697 0.48897 0.50125 0.50512 0.50815 0.50957 0.52325 0.52564 0.52939 0.53281 0.53756 0.54228 0.54533 0.54794 0.55310 0.55619 0.55914 0.56321 0.56864 0.57435 0.57816 0.58848 0.58918 0.59656 0.59957 0.60258 0.61111 0.61961 0.62149 0.62629 0.63050 0.63878 0.64554 0.64859 0.65204 0.66238 0.66657 0.67432 0.67872 0.67967 0.68362 0.69176 0.69700 0.70081 0.70177 0.70875 0.71274 0.71763 0.72291 0.72884 0.73178 0.73897 0.74209 0.74778 0.75141 0.75696 0.76902 0.77537 0.77973 0.78291 0.79162 0.79895 0.80696 0.81410 0.82827 0.83135 0.83351 0.84030 0.84625 0.85031 0.85804 0.86277 0.86847 0.87145 0.88232 0.88538 0.89231 0.90602 0.90811 0.91253 0.92421 0.92888 0.93948 0.94247 0.94794 0.95753 0.96274 0.97786 0.98230 0.99285 0.99981 1.00271 1.01470 1.01760 1.02326 1.03022 1.03522 1.03859 1.04678 1.05020 1.05945 1.06670 1.07132 1.08108 1.08580 1.09653 1.11296 1.11405 1.12163 1.12417 1.12933 1.13909 1.14593 1.16041 1.17884 1.18294 1.19730 1.20451 1.22110 1.23235 1.23500 1.24321 1.24964 1.25968 1.26304 1.26605 1.26883 1.28493 1.30897 1.30960 1.31895 1.32958 1.33654 1.35461 1.35748 1.37487 1.39767 1.41563 1.43329 1.43825 1.44554 1.45471 1.46293 1.47174 1.48314 1.48674 1.49379 1.49852 1.51265 1.51653 1.52034 1.52626 1.54038 1.54571 1.54879 1.55327 1.56155 1.56523 1.56727 1.57202 1.58531 1.58779 1.59299 1.59878 1.60504 1.61015 1.61976 1.63404 1.64384 1.64558 1.65482 1.65874 1.66096 1.66364 1.67193 1.68186 1.69382 1.69923 1.70729 1.71593 1.72048 1.73172 1.74421 1.75089 1.75655 1.76120 1.76970 1.77807 1.78060 1.78455 1.78913 1.81435 1.82155 1.82585 1.82843 1.84816 1.86230 1.87068 1.88045 1.88639 1.89382 1.90723 1.91779 1.91883 1.92001 1.92975 1.93475 1.94501 1.94966 1.95878 1.96580 1.98200 1.98725 1.99733 2.01430 2.02340 2.02749 2.04134 2.04370 2.05390 2.06691 2.07278 2.07735 2.08306 2.09340 2.10629 2.11955 2.12941 2.14952 2.16214 2.18128 2.18151 2.18465 2.19625 2.21530 2.21726 2.25588 2.26527 2.27687 2.28590 2.30122 2.30583 2.32357 2.33645 2.35232 2.37950 2.39690 2.40184 2.40432 2.41089 2.42076 2.43224 2.45060 2.45707 2.45966 2.47200 2.48241 2.49534 2.50468 2.52606 2.54402 2.54611 2.56297 2.56656 2.58052 2.58627 2.59133 2.59371 2.60805 2.63293 2.63956 2.64439 2.65270 2.66325 2.66379 2.66753 2.67353 2.68098 2.70256 2.70338 2.71022 2.71696 2.72012 2.73458 2.74341 2.75599 2.75998 2.76750 2.78192 2.78961 2.79290 2.79709 2.80980 2.82336 2.83092 2.83380 2.84199 2.85148 2.85516 2.85816 2.86804 2.88473 2.90057 2.90452 2.92934 2.93115 2.93528 2.94078 2.96445 2.98114 3.02792 3.04293 3.04610 3.05399 3.06095 3.07854 3.08293 3.10446 3.10859 3.11817 3.13186 3.14719 3.15846 3.19279 3.20566 3.21096 3.22721 3.24156 3.25110 3.26815 3.28997 3.30344 3.31219 3.34482 3.36879 3.38065 3.38186 3.39690 3.41829 3.43151 3.44374 3.49817 3.53200 3.53857 3.58055 3.59650 3.61815 3.63234 3.68599 3.76448 3.77617 3.79318 3.81642 3.82046 3.82397 3.83058 3.83743 3.86093 3.89872 3.96311 3.99004 4.00649 4.02862 4.06710 4.07468 4.08572 4.10421 4.13085 4.15374 4.17513 4.21323 4.23871 4.24991 4.29253 4.35206 4.39724 4.71736 4.83964 4.84710 5.03651 5.09787 5.11437 5.12242 5.22856 5.27160 5.40616 5.42692 5.45431 5.49816 5.66896 5.73971 5.80817 5.81793 5.95545 9.80530 23.51952 23.62385 23.87781 23.88538 23.89863 23.90901 23.93047 23.93195 23.94676 23.94958 23.96247 23.98754 24.02047 24.05872 24.06238 24.09527 24.15169 24.18595 25.87169 26.20633 26.68691 35.58769 49.92464 49.94047 49.97674 49.98713 50.03619 215.80198 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 0.351512 -0.069924 -0.124568 0.234808 0.187439 -0.220980 -0.372960 -0.246852 -0.505956 -0.062284 0.096352 0.812902 -0.075936 -0.697773 0.832841 -0.717579 -0.149268 -0.153720 -0.319483 -0.278271 -0.478121 -0.353097 -0.166138 -0.119502 -0.513822 0.173289 0.185173 0.174760 0.166753 0.184665 0.188891 0.172492 0.170232 0.182428 0.184976 0.165396 0.165816 0.167444 0.175908 0.174399 0.158489 0.152839 0.166433 -0.00000 3.1605 -0.5632 3.8095 4.9818 -109.7625 -156.6207 -136.6422 -7.6228 5.2134 2.9927 24.5793 -22.2789 -2.3005 -7.6228 5.2134 2.9927 -62.6081 -61.9108 15.1410 65.0449 -13.7184 64.1451 36.0099 2.3531 -2.5324 4.7618 -6494.9870 -3647.4439 -1707.1408 -102.2055 134.4737 -168.2984 51.5738 74.3130 -53.8134 -1869.4494 -1374.1371 -897.4227 92.8840 16.5768 -73.9059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Benzoximate CONF131 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.1424665 RMSD=9.134e-09 Dipole=1.3221751,0.0975385,1.4435559 Quadrupole=17.3977322,-12.6299188,-4.7678135,-7.4701579,5.1456704,5.7413072 PG=C01[X(C18H18Cl1N1O5)] 0 1.5424620786 3.3282667521 -2.176368009 0 -0.1600879779 0.9215547107 -1.5915854735 0 2.3632639022 -0.6971821103 2.06673893 0 -1.076951896 -0.6449550401 0.7236871588 0 1.7373348269 -2.5450206681 -0.1194198575 0 -2.0619551351 -1.5484635321 -1.1170339676 0 0.4323921163 -2.2693986654 0.2568209173 0 1.1568028375 0.1018842126 0.2203981558 0 0.9352095028 1.0521828266 -0.7830383163 0 2.2536674666 0.2378617708 1.0941677604 0 0.2089273658 -1.0223520603 0.3635036102 0 1.8191274893 2.1267132742 -0.9213508529 0 3.1306479072 1.3145454216 0.9357376405 0 2.908026805 2.2514905771 -0.0691639917 0 -3.3834491486 -0.2591545327 0.4044286036 0 -2.1464051409 -0.8944429399 -0.1075981635 0 -3.3842498596 0.5846164586 1.5234583054 0 -4.5804771157 -0.5161902593 -0.2775548599 0 0.076742934 0.183873798 -2.814015098 0 3.4989268916 -0.6582014786 2.9417949769 0 -4.5755570336 1.161424485 1.9536203798 0 -5.7675399435 0.0614422502 0.158401524 0 -5.7662719944 0.9009486452 1.2740832187 0 1.9554828207 -3.9751552985 -0.1399411254 0 3.3907070027 -4.1879427945 -0.5677239492 0 3.9792610619 1.4411899141 1.5928807612 0 3.586139983 3.0882893011 -0.1828469971 0 -2.4608241223 0.7902611891 2.0484022952 0 -4.5700296699 -1.1685290538 -1.1422133487 0 -0.8754340831 0.1612895668 -3.3410546516 0 0.3993778969 -0.8354528481 -2.5868347505 0 0.8294734817 0.687890645 -3.4262223407 0 3.5093164011 0.2616151236 3.5339970628 0 4.4304773175 -0.7536248697 2.3762245686 0 3.3838636166 -1.5155703435 3.6030241518 0 -4.5746115526 1.8159121903 2.8178304699 0 -6.6923250917 -0.1410612407 -0.3697349927 0 -6.6924651969 1.3521291421 1.6129201469 0 1.2498149677 -4.4299682037 -0.8420579387 0 1.7690860547 -4.3744274034 0.8617999721 0 3.5675843858 -3.7720044481 -1.5632894903 0 4.081562555 -3.71825192 0.1376505364 0 3.6058326935 -5.2595632466 -0.5991287149 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:1.5425,3.3283,-2.1764;-.1601,.9216,-1.5916;2.3633,-.6972,2.0667;-1.077,-.645,.7237;1.7373,-2.545,-.1194;-2.062,-1.5485,-1.117;.4324,-2.2694,.2568;1.1568,.1019,.2204;.9352,1.0522,-.783;2.2537,.2379,1.0942;.2089,-1.0224,.3635;1.8191,2.1267,-.9214;3.1306,1.3145,.9357;2.908,2.2515,-.0692;-3.3834,-.2592,.4044;-2.1464,-.8944,-.1076;-3.3843,.5846,1.5235;-4.5805,-.5162,-.2776;.0767,.1839,-2.814;3.4989,-.6582,2.9418;-4.5756,1.1614,1.9536;-5.7675,.0614,.1584;-5.7663,.9009,1.2741;1.9555,-3.9752,-.1399;3.3907,-4.1879,-.5677;3.9793,1.4412,1.5929;3.5861,3.0883,-.1828;-2.4608,.7903,2.0484;-4.57,-1.1685,-1.1422;-.8754,.1613,-3.3411;.3994,-.8355,-2.5868;.8295,.6879,-3.4262;3.5093,.2616,3.534;4.4305,-.7536,2.3762;3.3839,-1.5156,3.603;-4.5746,1.8159,2.8178;-6.6923,-.1411,-.3697;-6.6925,1.3521,1.6129;1.2498,-4.43,-.8421;1.7691,-4.3744,.8618;3.5676,-3.772,-1.5633;4.0816,-3.7183,.1377;3.6058,-5.2596,-.5991; 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 CONF131 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 2380.6713849707 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 -0.0454341789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.005480 0.000000 5.906091 4.729794 0.000000 5.572983 2.941952 3.693454 0.000000 6.226116 4.217183 2.930117 3.498755 0.000000 6.156014 3.153298 5.517577 2.274822 4.052526 0.000000 6.203751 3.734946 3.078300 2.266032 1.385785 2.937515 0.000000 4.037668 2.385235 2.345854 2.408470 2.731044 3.856524 2.479734 0.000000 2.736911 1.367658 3.636048 3.033033 3.744819 3.982199 3.516680 1.399663 0.000000 4.555526 3.675176 1.353593 3.465494 3.079583 5.167685 3.210070 1.408927 2.434205 0.000000 5.211252 2.781604 2.765486 1.387677 2.210829 2.761466 1.271394 1.477449 2.479060 2.510572 0.000000 1.759359 2.412243 4.147186 4.333079 4.740768 5.348646 4.757828 2.417064 1.398234 2.796230 3.763005 0.000000 4.032693 4.167823 2.432096 4.646343 4.236854 6.274856 4.537198 2.424525 2.800531 1.397656 3.784837 2.414225 0.000000 2.732128 3.674211 3.681510 4.989796 4.937567 6.343375 5.164637 2.787730 2.416602 2.415829 4.265019 1.388342 1.391853 0.000000 6.617757 3.970920 5.998321 2.360233 5.632231 2.392386 4.315497 4.558301 4.666958 5.700864 3.672780 5.875105 6.722520 6.790456 0.000000 5.976523 3.073357 5.010366 1.377320 4.219951 1.205751 2.945081 3.465751 3.707010 4.699680 2.405387 5.051240 5.815107 5.953626 1.481904 0.000000 6.744540 4.495803 5.913719 2.734064 6.222886 3.642896 4.931179 4.748911 4.918971 5.664860 4.103506 5.952335 6.581953 6.701318 1.401491 2.525910 0.000000 7.475007 4.830489 7.331031 3.646060 6.637462 2.848380 5.337430 5.791921 5.756571 7.011116 4.858554 6.953729 8.017800 7.986312 1.401444 2.469143 2.426187 0.000000 3.527341 1.447272 5.461337 3.812257 4.179148 3.233383 3.946526 3.221943 2.369766 4.473903 3.401335 3.223772 4.966427 4.452574 4.746323 3.664676 5.563519 5.349151 0.000000 6.776081 6.036187 1.434215 5.085159 4.004289 6.941907 4.382771 3.670051 4.834506 2.401526 4.195747 5.049888 2.837539 4.228634 7.346058 6.420622 7.136834 8.698342 6.749058 0.000000 7.692995 5.667662 7.184320 4.125043 7.608406 4.805269 6.303113 6.081664 6.153843 6.944777 5.494419 7.077375 7.774646 7.828405 2.416436 3.791568 1.391747 2.791515 6.732744 8.335755 0.000000 8.340229 5.936814 8.386133 4.777045 7.949464 4.236731 6.624324 6.924738 6.840667 8.077534 6.077404 7.936544 9.019549 8.950618 2.418099 3.754609 2.795919 1.390265 6.557888 9.702194 2.419420 0.000000 8.438903 6.296172 8.322961 4.968146 8.373809 5.043711 7.036289 7.048242 7.011738 8.049316 6.342811 7.991290 8.912953 8.880976 2.789262 4.270352 2.415840 2.412876 7.167117 9.542333 1.395500 1.396251 0.000000 7.593260 5.528171 3.972509 4.586038 1.446822 4.794095 2.320955 4.170130 5.169977 4.400165 3.467414 6.153210 5.524403 6.299482 6.527572 5.130041 7.216035 7.396090 5.289410 4.783461 8.568660 8.719416 9.241285 0.000000 7.905514 6.305823 4.492376 5.846408 2.373565 6.082772 3.621093 4.900416 5.790919 4.862354 4.583871 6.516885 5.710114 6.476716 7.891112 6.458984 8.546953 8.780987 5.927981 4.978705 9.921405 10.122155 10.636698 1.512662 0.000000 4.868910 5.248338 2.721879 5.538302 4.883450 7.264844 5.304131 3.412289 3.881052 2.162033 4.668600 3.384890 1.080750 2.136942 7.649385 6.772783 7.413490 8.977694 6.019238 2.541207 8.566990 9.947943 9.765701 6.036153 6.058196 0.000000 2.865019 4.551209 4.570105 6.041800 5.929274 7.367032 6.232516 3.870775 3.396085 3.395760 5.348031 2.142977 2.145897 1.083048 7.754060 6.980680 7.600407 8.927199 5.260660 4.879261 8.653935 9.837153 9.714665 7.249354 7.289024 2.453709 0.000000 6.349524 4.308148 5.048232 2.393704 5.783433 3.955846 4.576241 4.111288 4.429301 4.841708 3.640333 5.378059 5.725160 5.953473 2.157582 2.754165 1.081929 3.407319 5.518157 6.197970 2.149149 3.877841 3.396735 6.855786 8.115852 6.488906 6.842893 0.000000 7.658538 4.900813 7.654417 3.994660 6.536336 2.536813 5.309749 6.022231 5.947119 7.317252 5.012682 7.192269 8.353680 8.292726 2.151055 2.649435 3.403733 1.083185 5.120196 9.058014 3.874648 2.153708 3.398856 7.173842 8.533477 9.347820 9.250081 4.297166 0.000000 4.151200 2.037245 6.361633 4.148827 4.952737 3.045875 4.534684 4.100910 3.258154 5.428475 4.037400 4.120500 5.972407 5.421142 4.527202 3.631140 5.489704 4.855034 1.088541 7.699403 6.536418 6.015718 6.765123 5.947386 6.693814 7.039171 6.200584 5.652903 4.500373 0.000000 4.337244 2.095376 5.052892 3.629793 3.286470 2.954126 3.184913 3.054971 2.665327 4.259128 2.962381 3.682927 4.948823 4.707569 4.856908 3.554027 5.764282 5.498514 1.093038 6.340691 7.025185 6.809671 7.479105 4.273931 4.925855 5.955559 5.597353 5.684112 5.185835 1.785354 0.000000 3.007004 2.097552 5.868864 4.757382 4.712841 4.323655 4.740047 3.707882 2.670264 4.760754 4.203811 3.053524 4.971398 4.246772 5.772304 4.730000 6.501190 6.374283 1.093359 7.034884 7.640765 7.534093 8.101983 5.814769 6.205214 5.973275 4.886779 6.388118 6.149604 1.786413 1.791683 0.000000 6.773562 6.338111 2.094176 5.454683 4.936049 7.479809 5.158815 4.066912 5.088007 2.744082 4.753227 5.117173 2.828958 4.159798 7.587860 6.825311 7.188035 8.976506 7.217054 1.094017 8.286883 9.873944 9.568307 5.819145 6.052830 2.319521 4.670216 6.174871 9.443945 8.154903 6.952687 7.470470 0.000000 6.762290 6.294683 2.091014 5.751040 4.085383 7.415275 4.772225 4.012035 5.045669 2.713893 4.684522 5.097990 2.835822 4.162751 8.074028 7.031685 7.974212 9.396607 6.839042 1.093966 9.217085 10.468172 10.388745 4.778592 4.641389 2.373697 4.692766 7.069730 9.672677 7.853473 6.394405 6.979512 1.794349 0.000000 7.762402 6.744119 2.017810 5.380281 4.198501 7.206731 4.525099 4.360977 5.641525 3.262856 4.562672 6.015364 3.897190 5.282247 7.589869 6.688676 7.385306 8.915625 7.416438 1.088827 8.557991 9.904574 9.746205 4.701023 4.953460 3.624584 5.963997 6.472564 9.268340 8.317073 6.905365 7.796823 1.782945 1.783535 0.000000 8.040387 6.303241 7.417135 4.761820 8.214977 5.754618 6.951160 6.521783 6.626286 7.217108 6.079614 7.413365 7.947620 8.032082 3.398423 4.669084 2.146730 3.875583 7.484406 8.445036 1.084073 3.402030 2.154151 9.215585 10.533497 8.649257 8.787541 2.472262 4.958715 7.372486 7.809015 8.334552 8.263088 9.374922 8.663292 0.000000 9.116572 6.729947 9.394113 5.742987 8.769313 4.896893 7.462170 7.875029 7.731360 9.072892 6.995827 8.825639 10.015680 9.898556 3.400285 4.615375 3.879968 2.146886 7.204191 10.728247 3.402228 1.084050 2.155342 9.462434 10.866646 10.965315 10.775457 4.961890 2.481240 6.538836 7.462571 8.161295 10.930451 11.473110 10.917952 4.298259 0.000000 9.277815 7.288772 9.295798 6.026033 9.447238 6.108004 8.106668 8.069277 8.000750 9.030171 7.404622 8.914579 9.846499 9.788141 3.873793 5.354805 3.397259 3.394850 8.172194 10.472431 2.152614 2.153366 1.084531 10.307254 11.709738 10.672117 10.577748 4.290935 4.295254 7.732905 8.527467 9.078201 10.438204 11.346219 10.663799 2.480364 2.482043 0.000000 7.877578 5.584659 4.861539 4.710810 2.076754 4.398466 2.558080 4.655658 5.491488 5.152216 3.761472 6.581829 6.300597 6.927404 6.357401 4.957185 7.226084 7.044759 5.152888 5.796747 8.544849 8.391481 9.062130 1.094436 2.171924 6.917319 7.900454 7.026692 6.678149 5.642811 4.085099 5.748658 6.801923 5.830048 5.727708 9.291380 9.038551 10.126173 0.000000 8.283316 6.147214 3.914979 4.693397 2.076181 5.155457 2.565910 4.563294 5.731400 4.643493 3.730791 6.741436 5.850105 6.787243 6.610089 5.327391 7.182394 7.516720 6.095388 4.596636 8.490714 8.773394 9.207670 1.094371 2.169786 6.264244 7.751459 6.780426 7.380938 6.725340 5.127721 6.700528 5.626893 4.742014 4.277251 9.076831 9.541150 10.244778 1.782094 0.000000 7.408835 5.993817 4.907344 6.048175 2.634400 6.069184 3.924291 4.899023 5.550763 4.986731 4.749073 6.185795 5.684104 6.240987 8.032988 6.561179 8.765624 8.868165 5.422109 5.476885 10.149785 10.237386 10.817026 2.160107 1.093362 6.108051 6.997828 8.378562 8.554306 6.194487 4.439427 5.555037 6.500447 5.037357 5.640571 10.803443 10.948701 11.900154 2.514984 3.078728 0.000000 7.839333 6.519943 3.975021 6.033147 2.634001 6.635136 3.928081 4.811913 5.788286 4.461722 4.724001 6.356392 5.183650 6.087510 8.231824 6.842633 8.727743 9.244270 6.322776 4.191253 10.102213 10.549471 10.936560 2.159461 1.093364 5.361716 6.832069 8.171933 9.109840 7.191943 5.412193 6.533863 5.263267 3.731215 4.165022 10.617895 11.363555 11.998536 3.079799 2.510479 1.777712 0.000000 8.971957 7.305707 5.428273 6.706185 3.330187 6.794432 4.443474 5.951008 6.855960 5.909085 5.515395 7.606131 6.767608 7.561992 8.652241 7.237687 9.355269 9.466714 6.855013 5.807073 10.708910 10.804956 11.370892 2.141077 1.093451 7.060060 8.358249 8.967392 9.158397 7.548878 5.814214 7.146526 6.897496 5.462257 5.632481 11.342735 11.502336 12.436341 2.509594 2.508270 1.773105 1.773359 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:1.2669,4.0683,-.9369;-.1804,1.4494,-1.2187;2.3562,-.959,1.965;-1.0111,-.8241,.4536;2.0286,-2.1069,-.7109;-1.8141,-1.2148,-1.6386;.6869,-2.0817,-.365;1.1446,.2458,.3577;.8599,1.4305,-.331;2.1832,.2124,1.3092;.3223,-.9524,.0913;1.624,2.5742,-.0794;2.941,1.3635,1.5418;2.6568,2.5359,.8476;-3.3313,-.5772,.0978;-2.0116,-.9086,-.4892;-3.4712,-.1165,1.414;-4.4637,-.7261,-.7143;.1863,1.1427,-2.5847;3.4441,-1.0812,2.8917;-4.7356,.1886,1.9091;-5.7242,-.4216,-.2132;-5.8615,.0363,1.0987;2.4047,-3.4365,-1.1399;3.8709,-3.3742,-1.5069;3.7429,1.3637,2.2664;3.2419,3.4274,1.0372;-2.5984,.0057,2.0416;-4.3458,-1.0815,-1.7307;-.7353,1.1921,-3.1619;.6106,.1374,-2.6482;.9027,1.8768,-2.9634;3.3282,-.3875,3.7297;4.4026,-.913,2.3921;3.3981,-2.1055,3.258;-4.8424,.5473,2.9265;-6.5986,-.54,-.8429;-6.845,.2747,1.4886;1.783,-3.7209,-1.9945;2.2232,-4.1363,-.3184;4.0408,-2.6613,-2.3182;4.4761,-3.0781,-.6458;4.2047,-4.3608,-1.8399; 0.2437585 0.1428157 0.1168132 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= 1.46D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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 -1588.14246651145 -1588.14246651 1 1.582510524052e+03 -8.490728240623e+03 2.939445807055e+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 4.0481 306.28 0.0056 0.000 95 96 0.69984 -1587.99370334 2 Singlet-A 4.3399 285.68 0.1159 0.000 95 97 0.67592 3 Singlet-A 4.4306 279.83 0.0619 0.000 94 96 0.69606 4 Singlet-A 4.7231 262.51 0.0401 0.000 92 98 -0.22767 93 96 0.65442 5 Singlet-A 4.8538 255.44 0.1116 0.000 90 96 -0.10672 91 96 0.13059 94 97 0.64634 95 99 0.11658 6 Singlet-A 4.9155 252.23 0.0408 0.000 87 96 0.13825 88 96 -0.21651 89 96 0.29111 90 96 -0.34925 91 96 0.36717 92 96 -0.18176 94 97 -0.20416 7 Singlet-A 5.0711 244.49 0.0114 0.000 89 96 -0.20178 90 96 0.30686 91 96 0.55668 91 97 -0.11859 8 Singlet-A 5.1336 241.52 0.3934 0.000 90 96 -0.14631 91 97 0.13237 92 96 0.63002 93 96 -0.10381 93 98 0.12652 9 Singlet-A 5.2347 236.85 0.0090 0.000 91 96 -0.10408 91 97 -0.32258 92 96 0.12012 94 99 -0.12557 95 98 -0.25392 95 99 0.32523 95 100 0.38535 10 Singlet-A 5.3418 232.10 0.0038 0.000 91 97 -0.13203 95 98 0.65434 95 99 0.15829 95 100 0.14489 PT16549.599S 2024-08-23T15:47:25.000 -101.56035 -19.18994 -19.17524 -19.16639 -19.15369 -19.12876 -14.37519 -10.32424 -10.28403 -10.25744 -10.25646 -10.23922 -10.22017 -10.21831 -10.21478 -10.20491 -10.19995 -10.19780 -10.18897 -10.18823 -10.18723 -10.18670 -10.18298 -10.18290 -10.15959 -9.47487 -7.23949 -7.22971 -7.22934 -1.13513 -1.10195 -1.08178 -1.07044 -1.04855 -0.90017 -0.89066 -0.87159 -0.84838 -0.78776 -0.77779 -0.76011 -0.75983 -0.74927 -0.70888 -0.69837 -0.69068 -0.64951 -0.62632 -0.61590 -0.60512 -0.59924 -0.56013 -0.55384 -0.54807 -0.53190 -0.52591 -0.50637 -0.49795 -0.48977 -0.48264 -0.48014 -0.47662 -0.46824 -0.46278 -0.45838 -0.45246 -0.45032 -0.44641 -0.43401 -0.42580 -0.42349 -0.40661 -0.40500 -0.40121 -0.39799 -0.38598 -0.37932 -0.37249 -0.36863 -0.36651 -0.36257 -0.35556 -0.35021 -0.34862 -0.33817 -0.32334 -0.31639 -0.31253 -0.29625 -0.29152 -0.27500 -0.27215 -0.26850 -0.25286 -0.23470 -0.06721 -0.04922 -0.02331 -0.01641 -0.00677 0.00329 0.00528 0.01159 0.01755 0.02197 0.02639 0.02938 0.03416 0.03628 0.03816 0.04197 0.04392 0.04864 0.05085 0.05610 0.05794 0.06201 0.06581 0.06748 0.07140 0.07357 0.07574 0.07842 0.08249 0.08532 0.09055 0.09186 0.09695 0.09805 0.10070 0.10253 0.10862 0.11127 0.11847 0.12112 0.12392 0.12692 0.12876 0.13175 0.13537 0.13820 0.13946 0.14202 0.14504 0.14703 0.14894 0.15146 0.15219 0.15438 0.16203 0.16391 0.16882 0.17062 0.17559 0.17793 0.17887 0.18053 0.18575 0.18758 0.19108 0.19282 0.19460 0.19785 0.20088 0.20221 0.20605 0.20800 0.20869 0.21049 0.21104 0.21535 0.21912 0.22187 0.22464 0.22737 0.22951 0.23202 0.23619 0.23727 0.24178 0.24243 0.24351 0.24748 0.24991 0.25228 0.25800 0.25875 0.26000 0.26516 0.26683 0.27037 0.27197 0.27505 0.27906 0.28194 0.28293 0.28497 0.29199 0.29954 0.30542 0.30809 0.31154 0.31215 0.31737 0.31861 0.32294 0.32601 0.32780 0.33028 0.33655 0.34446 0.34830 0.35288 0.35583 0.35963 0.36532 0.36853 0.37363 0.37747 0.37990 0.38802 0.38963 0.39737 0.40130 0.40395 0.41802 0.42479 0.42765 0.43022 0.43153 0.43390 0.44467 0.44616 0.45260 0.45964 0.46550 0.46750 0.47557 0.47911 0.48697 0.48897 0.50125 0.50512 0.50815 0.50957 0.52325 0.52564 0.52939 0.53281 0.53756 0.54228 0.54533 0.54794 0.55310 0.55619 0.55914 0.56321 0.56864 0.57435 0.57816 0.58848 0.58918 0.59656 0.59957 0.60258 0.61111 0.61961 0.62149 0.62629 0.63050 0.63878 0.64554 0.64859 0.65204 0.66238 0.66657 0.67432 0.67872 0.67967 0.68362 0.69176 0.69700 0.70081 0.70177 0.70875 0.71274 0.71763 0.72291 0.72884 0.73178 0.73897 0.74209 0.74778 0.75141 0.75696 0.76902 0.77537 0.77973 0.78291 0.79162 0.79895 0.80696 0.81410 0.82827 0.83135 0.83351 0.84030 0.84625 0.85031 0.85804 0.86277 0.86847 0.87145 0.88232 0.88538 0.89231 0.90602 0.90811 0.91253 0.92421 0.92888 0.93948 0.94247 0.94794 0.95753 0.96274 0.97786 0.98230 0.99285 0.99981 1.00271 1.01470 1.01760 1.02326 1.03022 1.03522 1.03859 1.04678 1.05020 1.05945 1.06670 1.07132 1.08108 1.08580 1.09653 1.11296 1.11405 1.12163 1.12417 1.12933 1.13909 1.14593 1.16041 1.17884 1.18294 1.19730 1.20451 1.22110 1.23235 1.23500 1.24321 1.24964 1.25968 1.26304 1.26605 1.26883 1.28493 1.30897 1.30960 1.31895 1.32958 1.33654 1.35461 1.35748 1.37487 1.39767 1.41563 1.43329 1.43825 1.44554 1.45471 1.46293 1.47174 1.48314 1.48674 1.49379 1.49852 1.51265 1.51653 1.52034 1.52626 1.54038 1.54571 1.54879 1.55327 1.56155 1.56523 1.56727 1.57202 1.58531 1.58779 1.59299 1.59878 1.60504 1.61015 1.61976 1.63404 1.64384 1.64558 1.65482 1.65874 1.66096 1.66364 1.67193 1.68186 1.69382 1.69923 1.70729 1.71593 1.72048 1.73172 1.74421 1.75089 1.75655 1.76120 1.76970 1.77807 1.78060 1.78455 1.78913 1.81435 1.82155 1.82585 1.82843 1.84816 1.86230 1.87068 1.88045 1.88639 1.89382 1.90723 1.91779 1.91883 1.92001 1.92975 1.93475 1.94501 1.94966 1.95878 1.96580 1.98200 1.98725 1.99733 2.01430 2.02340 2.02749 2.04134 2.04370 2.05390 2.06691 2.07278 2.07735 2.08306 2.09340 2.10629 2.11955 2.12941 2.14952 2.16214 2.18128 2.18151 2.18465 2.19625 2.21530 2.21726 2.25588 2.26527 2.27687 2.28590 2.30122 2.30583 2.32357 2.33645 2.35232 2.37950 2.39690 2.40184 2.40432 2.41089 2.42076 2.43224 2.45060 2.45707 2.45966 2.47200 2.48241 2.49534 2.50468 2.52606 2.54402 2.54611 2.56297 2.56656 2.58052 2.58627 2.59133 2.59371 2.60805 2.63293 2.63956 2.64439 2.65270 2.66325 2.66379 2.66753 2.67353 2.68098 2.70256 2.70338 2.71022 2.71696 2.72012 2.73458 2.74341 2.75599 2.75998 2.76750 2.78192 2.78961 2.79290 2.79709 2.80980 2.82336 2.83092 2.83380 2.84199 2.85148 2.85516 2.85816 2.86804 2.88473 2.90057 2.90452 2.92934 2.93115 2.93528 2.94078 2.96445 2.98114 3.02792 3.04293 3.04610 3.05399 3.06095 3.07854 3.08293 3.10446 3.10859 3.11817 3.13186 3.14719 3.15846 3.19279 3.20566 3.21096 3.22721 3.24156 3.25110 3.26815 3.28997 3.30344 3.31219 3.34482 3.36879 3.38065 3.38186 3.39690 3.41829 3.43151 3.44374 3.49817 3.53200 3.53857 3.58055 3.59650 3.61815 3.63234 3.68599 3.76448 3.77617 3.79318 3.81642 3.82046 3.82397 3.83058 3.83743 3.86093 3.89872 3.96311 3.99004 4.00649 4.02862 4.06710 4.07468 4.08572 4.10421 4.13085 4.15374 4.17513 4.21323 4.23871 4.24991 4.29253 4.35206 4.39724 4.71736 4.83964 4.84710 5.03651 5.09787 5.11437 5.12242 5.22856 5.27160 5.40616 5.42692 5.45431 5.49816 5.66896 5.73971 5.80817 5.81793 5.95545 9.80530 23.51952 23.62385 23.87781 23.88538 23.89863 23.90901 23.93047 23.93195 23.94676 23.94958 23.96247 23.98754 24.02047 24.05872 24.06238 24.09527 24.15169 24.18595 25.87169 26.20633 26.68691 35.58769 49.92464 49.94047 49.97674 49.98713 50.03619 215.80198 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 0.351512 -0.069924 -0.124568 0.234808 0.187439 -0.220980 -0.372960 -0.246852 -0.505956 -0.062284 0.096352 0.812902 -0.075936 -0.697773 0.832841 -0.717579 -0.149268 -0.153720 -0.319483 -0.278271 -0.478121 -0.353097 -0.166138 -0.119502 -0.513822 0.173289 0.185173 0.174760 0.166753 0.184665 0.188891 0.172492 0.170232 0.182428 0.184976 0.165396 0.165816 0.167444 0.175908 0.174399 0.158489 0.152839 0.166433 -0.00000 3.1605 -0.5632 3.8095 4.9818 -109.7625 -156.6207 -136.6422 -7.6228 5.2134 2.9927 24.5793 -22.2789 -2.3005 -7.6228 5.2134 2.9927 -62.6081 -61.9108 15.1410 65.0449 -13.7184 64.1451 36.0099 2.3531 -2.5324 4.7618 -6494.9870 -3647.4439 -1707.1408 -102.2055 134.4737 -168.2984 51.5738 74.3130 -53.8134 -1869.4494 -1374.1371 -897.4227 92.8840 16.5768 -73.9059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Benzoximate CONF131 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.1424665 RMSD=9.207e-09 PG=C01 [X(C18H18Cl1N1O5)] 0 1.5424620786 3.3282667521 -2.176368009 0 -0.1600879779 0.9215547107 -1.5915854735 0 2.3632639022 -0.6971821103 2.06673893 0 -1.076951896 -0.6449550401 0.7236871588 0 1.7373348269 -2.5450206681 -0.1194198575 0 -2.0619551351 -1.5484635321 -1.1170339676 0 0.4323921163 -2.2693986654 0.2568209173 0 1.1568028375 0.1018842126 0.2203981558 0 0.9352095028 1.0521828266 -0.7830383163 0 2.2536674666 0.2378617708 1.0941677604 0 0.2089273658 -1.0223520603 0.3635036102 0 1.8191274893 2.1267132742 -0.9213508529 0 3.1306479072 1.3145454216 0.9357376405 0 2.908026805 2.2514905771 -0.0691639917 0 -3.3834491486 -0.2591545327 0.4044286036 0 -2.1464051409 -0.8944429399 -0.1075981635 0 -3.3842498596 0.5846164586 1.5234583054 0 -4.5804771157 -0.5161902593 -0.2775548599 0 0.076742934 0.183873798 -2.814015098 0 3.4989268916 -0.6582014786 2.9417949769 0 -4.5755570336 1.161424485 1.9536203798 0 -5.7675399435 0.0614422502 0.158401524 0 -5.7662719944 0.9009486452 1.2740832187 0 1.9554828207 -3.9751552985 -0.1399411254 0 3.3907070027 -4.1879427945 -0.5677239492 0 3.9792610619 1.4411899141 1.5928807612 0 3.586139983 3.0882893011 -0.1828469971 0 -2.4608241223 0.7902611891 2.0484022952 0 -4.5700296699 -1.1685290538 -1.1422133487 0 -0.8754340831 0.1612895668 -3.3410546516 0 0.3993778969 -0.8354528481 -2.5868347505 0 0.8294734817 0.687890645 -3.4262223407 0 3.5093164011 0.2616151236 3.5339970628 0 4.4304773175 -0.7536248697 2.3762245686 0 3.3838636166 -1.5155703435 3.6030241518 0 -4.5746115526 1.8159121903 2.8178304699 0 -6.6923250917 -0.1410612407 -0.3697349927 0 -6.6924651969 1.3521291421 1.6129201469 0 1.2498149677 -4.4299682037 -0.8420579387 0 1.7690860547 -4.3744274034 0.8617999721 0 3.5675843858 -3.7720044481 -1.5632894903 0 4.081562555 -3.71825192 0.1376505364 0 3.6058326935 -5.2595632466 -0.5991287149 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:1.5425,3.3283,-2.1764;-.1601,.9216,-1.5916;2.3633,-.6972,2.0667;-1.077,-.645,.7237;1.7373,-2.545,-.1194;-2.062,-1.5485,-1.117;.4324,-2.2694,.2568;1.1568,.1019,.2204;.9352,1.0522,-.783;2.2537,.2379,1.0942;.2089,-1.0224,.3635;1.8191,2.1267,-.9214;3.1306,1.3145,.9357;2.908,2.2515,-.0692;-3.3834,-.2592,.4044;-2.1464,-.8944,-.1076;-3.3843,.5846,1.5235;-4.5805,-.5162,-.2776;.0767,.1839,-2.814;3.4989,-.6582,2.9418;-4.5756,1.1614,1.9536;-5.7675,.0614,.1584;-5.7663,.9009,1.2741;1.9555,-3.9752,-.1399;3.3907,-4.1879,-.5677;3.9793,1.4412,1.5929;3.5861,3.0883,-.1828;-2.4608,.7903,2.0484;-4.57,-1.1685,-1.1422;-.8754,.1613,-3.3411;.3994,-.8355,-2.5868;.8295,.6879,-3.4262;3.5093,.2616,3.534;4.4305,-.7536,2.3762;3.3839,-1.5156,3.603;-4.5746,1.8159,2.8178;-6.6923,-.1411,-.3697;-6.6925,1.3521,1.6129;1.2498,-4.43,-.8421;1.7691,-4.3744,.8618;3.5676,-3.772,-1.5633;4.0816,-3.7183,.1377;3.6058,-5.2596,-.5991; 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 CONF131 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 2380.6713849707 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 -0.0454341789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.005480 0.000000 5.906091 4.729794 0.000000 5.572983 2.941952 3.693454 0.000000 6.226116 4.217183 2.930117 3.498755 0.000000 6.156014 3.153298 5.517577 2.274822 4.052526 0.000000 6.203751 3.734946 3.078300 2.266032 1.385785 2.937515 0.000000 4.037668 2.385235 2.345854 2.408470 2.731044 3.856524 2.479734 0.000000 2.736911 1.367658 3.636048 3.033033 3.744819 3.982199 3.516680 1.399663 0.000000 4.555526 3.675176 1.353593 3.465494 3.079583 5.167685 3.210070 1.408927 2.434205 0.000000 5.211252 2.781604 2.765486 1.387677 2.210829 2.761466 1.271394 1.477449 2.479060 2.510572 0.000000 1.759359 2.412243 4.147186 4.333079 4.740768 5.348646 4.757828 2.417064 1.398234 2.796230 3.763005 0.000000 4.032693 4.167823 2.432096 4.646343 4.236854 6.274856 4.537198 2.424525 2.800531 1.397656 3.784837 2.414225 0.000000 2.732128 3.674211 3.681510 4.989796 4.937567 6.343375 5.164637 2.787730 2.416602 2.415829 4.265019 1.388342 1.391853 0.000000 6.617757 3.970920 5.998321 2.360233 5.632231 2.392386 4.315497 4.558301 4.666958 5.700864 3.672780 5.875105 6.722520 6.790456 0.000000 5.976523 3.073357 5.010366 1.377320 4.219951 1.205751 2.945081 3.465751 3.707010 4.699680 2.405387 5.051240 5.815107 5.953626 1.481904 0.000000 6.744540 4.495803 5.913719 2.734064 6.222886 3.642896 4.931179 4.748911 4.918971 5.664860 4.103506 5.952335 6.581953 6.701318 1.401491 2.525910 0.000000 7.475007 4.830489 7.331031 3.646060 6.637462 2.848380 5.337430 5.791921 5.756571 7.011116 4.858554 6.953729 8.017800 7.986312 1.401444 2.469143 2.426187 0.000000 3.527341 1.447272 5.461337 3.812257 4.179148 3.233383 3.946526 3.221943 2.369766 4.473903 3.401335 3.223772 4.966427 4.452574 4.746323 3.664676 5.563519 5.349151 0.000000 6.776081 6.036187 1.434215 5.085159 4.004289 6.941907 4.382771 3.670051 4.834506 2.401526 4.195747 5.049888 2.837539 4.228634 7.346058 6.420622 7.136834 8.698342 6.749058 0.000000 7.692995 5.667662 7.184320 4.125043 7.608406 4.805269 6.303113 6.081664 6.153843 6.944777 5.494419 7.077375 7.774646 7.828405 2.416436 3.791568 1.391747 2.791515 6.732744 8.335755 0.000000 8.340229 5.936814 8.386133 4.777045 7.949464 4.236731 6.624324 6.924738 6.840667 8.077534 6.077404 7.936544 9.019549 8.950618 2.418099 3.754609 2.795919 1.390265 6.557888 9.702194 2.419420 0.000000 8.438903 6.296172 8.322961 4.968146 8.373809 5.043711 7.036289 7.048242 7.011738 8.049316 6.342811 7.991290 8.912953 8.880976 2.789262 4.270352 2.415840 2.412876 7.167117 9.542333 1.395500 1.396251 0.000000 7.593260 5.528171 3.972509 4.586038 1.446822 4.794095 2.320955 4.170130 5.169977 4.400165 3.467414 6.153210 5.524403 6.299482 6.527572 5.130041 7.216035 7.396090 5.289410 4.783461 8.568660 8.719416 9.241285 0.000000 7.905514 6.305823 4.492376 5.846408 2.373565 6.082772 3.621093 4.900416 5.790919 4.862354 4.583871 6.516885 5.710114 6.476716 7.891112 6.458984 8.546953 8.780987 5.927981 4.978705 9.921405 10.122155 10.636698 1.512662 0.000000 4.868910 5.248338 2.721879 5.538302 4.883450 7.264844 5.304131 3.412289 3.881052 2.162033 4.668600 3.384890 1.080750 2.136942 7.649385 6.772783 7.413490 8.977694 6.019238 2.541207 8.566990 9.947943 9.765701 6.036153 6.058196 0.000000 2.865019 4.551209 4.570105 6.041800 5.929274 7.367032 6.232516 3.870775 3.396085 3.395760 5.348031 2.142977 2.145897 1.083048 7.754060 6.980680 7.600407 8.927199 5.260660 4.879261 8.653935 9.837153 9.714665 7.249354 7.289024 2.453709 0.000000 6.349524 4.308148 5.048232 2.393704 5.783433 3.955846 4.576241 4.111288 4.429301 4.841708 3.640333 5.378059 5.725160 5.953473 2.157582 2.754165 1.081929 3.407319 5.518157 6.197970 2.149149 3.877841 3.396735 6.855786 8.115852 6.488906 6.842893 0.000000 7.658538 4.900813 7.654417 3.994660 6.536336 2.536813 5.309749 6.022231 5.947119 7.317252 5.012682 7.192269 8.353680 8.292726 2.151055 2.649435 3.403733 1.083185 5.120196 9.058014 3.874648 2.153708 3.398856 7.173842 8.533477 9.347820 9.250081 4.297166 0.000000 4.151200 2.037245 6.361633 4.148827 4.952737 3.045875 4.534684 4.100910 3.258154 5.428475 4.037400 4.120500 5.972407 5.421142 4.527202 3.631140 5.489704 4.855034 1.088541 7.699403 6.536418 6.015718 6.765123 5.947386 6.693814 7.039171 6.200584 5.652903 4.500373 0.000000 4.337244 2.095376 5.052892 3.629793 3.286470 2.954126 3.184913 3.054971 2.665327 4.259128 2.962381 3.682927 4.948823 4.707569 4.856908 3.554027 5.764282 5.498514 1.093038 6.340691 7.025185 6.809671 7.479105 4.273931 4.925855 5.955559 5.597353 5.684112 5.185835 1.785354 0.000000 3.007004 2.097552 5.868864 4.757382 4.712841 4.323655 4.740047 3.707882 2.670264 4.760754 4.203811 3.053524 4.971398 4.246772 5.772304 4.730000 6.501190 6.374283 1.093359 7.034884 7.640765 7.534093 8.101983 5.814769 6.205214 5.973275 4.886779 6.388118 6.149604 1.786413 1.791683 0.000000 6.773562 6.338111 2.094176 5.454683 4.936049 7.479809 5.158815 4.066912 5.088007 2.744082 4.753227 5.117173 2.828958 4.159798 7.587860 6.825311 7.188035 8.976506 7.217054 1.094017 8.286883 9.873944 9.568307 5.819145 6.052830 2.319521 4.670216 6.174871 9.443945 8.154903 6.952687 7.470470 0.000000 6.762290 6.294683 2.091014 5.751040 4.085383 7.415275 4.772225 4.012035 5.045669 2.713893 4.684522 5.097990 2.835822 4.162751 8.074028 7.031685 7.974212 9.396607 6.839042 1.093966 9.217085 10.468172 10.388745 4.778592 4.641389 2.373697 4.692766 7.069730 9.672677 7.853473 6.394405 6.979512 1.794349 0.000000 7.762402 6.744119 2.017810 5.380281 4.198501 7.206731 4.525099 4.360977 5.641525 3.262856 4.562672 6.015364 3.897190 5.282247 7.589869 6.688676 7.385306 8.915625 7.416438 1.088827 8.557991 9.904574 9.746205 4.701023 4.953460 3.624584 5.963997 6.472564 9.268340 8.317073 6.905365 7.796823 1.782945 1.783535 0.000000 8.040387 6.303241 7.417135 4.761820 8.214977 5.754618 6.951160 6.521783 6.626286 7.217108 6.079614 7.413365 7.947620 8.032082 3.398423 4.669084 2.146730 3.875583 7.484406 8.445036 1.084073 3.402030 2.154151 9.215585 10.533497 8.649257 8.787541 2.472262 4.958715 7.372486 7.809015 8.334552 8.263088 9.374922 8.663292 0.000000 9.116572 6.729947 9.394113 5.742987 8.769313 4.896893 7.462170 7.875029 7.731360 9.072892 6.995827 8.825639 10.015680 9.898556 3.400285 4.615375 3.879968 2.146886 7.204191 10.728247 3.402228 1.084050 2.155342 9.462434 10.866646 10.965315 10.775457 4.961890 2.481240 6.538836 7.462571 8.161295 10.930451 11.473110 10.917952 4.298259 0.000000 9.277815 7.288772 9.295798 6.026033 9.447238 6.108004 8.106668 8.069277 8.000750 9.030171 7.404622 8.914579 9.846499 9.788141 3.873793 5.354805 3.397259 3.394850 8.172194 10.472431 2.152614 2.153366 1.084531 10.307254 11.709738 10.672117 10.577748 4.290935 4.295254 7.732905 8.527467 9.078201 10.438204 11.346219 10.663799 2.480364 2.482043 0.000000 7.877578 5.584659 4.861539 4.710810 2.076754 4.398466 2.558080 4.655658 5.491488 5.152216 3.761472 6.581829 6.300597 6.927404 6.357401 4.957185 7.226084 7.044759 5.152888 5.796747 8.544849 8.391481 9.062130 1.094436 2.171924 6.917319 7.900454 7.026692 6.678149 5.642811 4.085099 5.748658 6.801923 5.830048 5.727708 9.291380 9.038551 10.126173 0.000000 8.283316 6.147214 3.914979 4.693397 2.076181 5.155457 2.565910 4.563294 5.731400 4.643493 3.730791 6.741436 5.850105 6.787243 6.610089 5.327391 7.182394 7.516720 6.095388 4.596636 8.490714 8.773394 9.207670 1.094371 2.169786 6.264244 7.751459 6.780426 7.380938 6.725340 5.127721 6.700528 5.626893 4.742014 4.277251 9.076831 9.541150 10.244778 1.782094 0.000000 7.408835 5.993817 4.907344 6.048175 2.634400 6.069184 3.924291 4.899023 5.550763 4.986731 4.749073 6.185795 5.684104 6.240987 8.032988 6.561179 8.765624 8.868165 5.422109 5.476885 10.149785 10.237386 10.817026 2.160107 1.093362 6.108051 6.997828 8.378562 8.554306 6.194487 4.439427 5.555037 6.500447 5.037357 5.640571 10.803443 10.948701 11.900154 2.514984 3.078728 0.000000 7.839333 6.519943 3.975021 6.033147 2.634001 6.635136 3.928081 4.811913 5.788286 4.461722 4.724001 6.356392 5.183650 6.087510 8.231824 6.842633 8.727743 9.244270 6.322776 4.191253 10.102213 10.549471 10.936560 2.159461 1.093364 5.361716 6.832069 8.171933 9.109840 7.191943 5.412193 6.533863 5.263267 3.731215 4.165022 10.617895 11.363555 11.998536 3.079799 2.510479 1.777712 0.000000 8.971957 7.305707 5.428273 6.706185 3.330187 6.794432 4.443474 5.951008 6.855960 5.909085 5.515395 7.606131 6.767608 7.561992 8.652241 7.237687 9.355269 9.466714 6.855013 5.807073 10.708910 10.804956 11.370892 2.141077 1.093451 7.060060 8.358249 8.967392 9.158397 7.548878 5.814214 7.146526 6.897496 5.462257 5.632481 11.342735 11.502336 12.436341 2.509594 2.508270 1.773105 1.773359 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:1.2669,4.0683,-.9369;-.1804,1.4494,-1.2187;2.3562,-.959,1.965;-1.0111,-.8241,.4536;2.0286,-2.1069,-.7109;-1.8141,-1.2148,-1.6386;.6869,-2.0817,-.365;1.1446,.2458,.3577;.8599,1.4305,-.331;2.1832,.2124,1.3092;.3223,-.9524,.0913;1.624,2.5742,-.0794;2.941,1.3635,1.5418;2.6568,2.5359,.8476;-3.3313,-.5772,.0978;-2.0116,-.9086,-.4892;-3.4712,-.1165,1.414;-4.4637,-.7261,-.7143;.1863,1.1427,-2.5847;3.4441,-1.0812,2.8917;-4.7356,.1886,1.9091;-5.7242,-.4216,-.2132;-5.8615,.0363,1.0987;2.4047,-3.4365,-1.1399;3.8709,-3.3742,-1.5069;3.7429,1.3637,2.2664;3.2419,3.4274,1.0372;-2.5984,.0057,2.0416;-4.3458,-1.0815,-1.7307;-.7353,1.1921,-3.1619;.6106,.1374,-2.6482;.9027,1.8768,-2.9634;3.3282,-.3875,3.7297;4.4026,-.913,2.3921;3.3981,-2.1055,3.258;-4.8424,.5473,2.9265;-6.5986,-.54,-.8429;-6.845,.2747,1.4886;1.783,-3.7209,-1.9945;2.2232,-4.1363,-.3184;4.0408,-2.6613,-2.3182;4.4761,-3.0781,-.6458;4.2047,-4.3608,-1.8399; 0.2437585 0.1428157 0.1168132 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= 1.01D-06 NBF= 1145 NBsUse= 1140 1.00D-06 EigRej= 6.39D-07 NBFU= 1140 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= 1255 1255 1255 1255 1255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14761329335 -1588.22639730279 -0.078784009444 -1588.22644809928 -0.000050796489 -1588.22680001432 -0.000351915034 -1588.22685234981 -0.000052335496 -1588.22685725185 -0.000004902039 -1588.22685787440 -0.000000622552 -1588.22685792652 -0.000000052112 -1588.22685793501 -0.000000008494 -1588.22685793562 -0.000000000609 -1588.22685793534 0.000000000275 -1588.22685793561 -0.000000000267 -1588.22685794 12 1.582129477265e+03 -8.490752888272e+03 2.939767110066e+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. PT16363.600S 2024-08-23T16:21:37.000 -101.55791 -19.18872 -19.17441 -19.16590 -19.15297 -19.12669 -14.37296 -10.32061 -10.28066 -10.25490 -10.25377 -10.23646 -10.21803 -10.21620 -10.21269 -10.20241 -10.19834 -10.19553 -10.18765 -10.18682 -10.18591 -10.18439 -10.18165 -10.18159 -10.15817 -9.47256 -7.23645 -7.22778 -7.22742 -1.13089 -1.09764 -1.07857 -1.06695 -1.04432 -0.89671 -0.88703 -0.86961 -0.84530 -0.78533 -0.77565 -0.75858 -0.75717 -0.74759 -0.70657 -0.69624 -0.68828 -0.64722 -0.62454 -0.61448 -0.60338 -0.59731 -0.55804 -0.55159 -0.54623 -0.52970 -0.52373 -0.50463 -0.49573 -0.48832 -0.48152 -0.47918 -0.47481 -0.46703 -0.46149 -0.45682 -0.45127 -0.44903 -0.44485 -0.43274 -0.42436 -0.42198 -0.40445 -0.40327 -0.40024 -0.39689 -0.38521 -0.37906 -0.37155 -0.36734 -0.36574 -0.36176 -0.35448 -0.34920 -0.34781 -0.33730 -0.32208 -0.31554 -0.31142 -0.29518 -0.29018 -0.27392 -0.27180 -0.26828 -0.25160 -0.23372 -0.06658 -0.04842 -0.02358 -0.01644 -0.00628 0.00272 0.00391 0.01021 0.01612 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0.38091 0.38161 0.38581 0.39107 0.39563 0.39725 0.40021 0.40983 0.41105 0.41660 0.41770 0.42004 0.42348 0.42502 0.42655 0.42871 0.43253 0.43583 0.44139 0.44448 0.44578 0.44924 0.45164 0.45384 0.45730 0.45847 0.46474 0.46870 0.47210 0.47919 0.48107 0.48652 0.48992 0.49402 0.49586 0.49620 0.50134 0.50664 0.51173 0.51469 0.51709 0.51873 0.52611 0.52879 0.52994 0.53349 0.54020 0.54388 0.54490 0.54720 0.55187 0.55501 0.55892 0.56147 0.56316 0.56448 0.56889 0.57074 0.57722 0.58147 0.58393 0.58734 0.59075 0.59208 0.59582 0.60262 0.60624 0.60817 0.61004 0.61339 0.61467 0.62134 0.62513 0.62698 0.63263 0.63598 0.63995 0.64452 0.64587 0.65036 0.65346 0.65879 0.66072 0.66546 0.67313 0.67354 0.67707 0.68054 0.68450 0.69085 0.69637 0.70280 0.70758 0.71027 0.71407 0.71684 0.71854 0.72082 0.72538 0.72985 0.73303 0.73914 0.74286 0.74450 0.74748 0.75033 0.75795 0.76215 0.76639 0.76971 0.77152 0.78215 0.79055 0.79170 0.79515 0.79708 0.80090 0.80473 0.81086 0.81632 0.82248 0.82506 0.82942 0.83772 0.83957 0.84257 0.85350 0.85929 0.86737 0.86927 0.87565 0.88321 0.88404 0.88720 0.89408 0.89646 0.90533 0.91251 0.91429 0.91622 0.92210 0.92769 0.93138 0.93649 0.94090 0.94698 0.95616 0.96043 0.96205 0.96611 0.96908 0.97583 0.97780 0.98140 0.98965 0.99513 0.99908 1.00833 1.01497 1.01579 1.02283 1.02588 1.02916 1.03612 1.04843 1.05138 1.05574 1.05789 1.06310 1.07495 1.07624 1.07841 1.08570 1.08867 1.09374 1.09951 1.10324 1.11016 1.11324 1.11759 1.12460 1.12736 1.12761 1.13446 1.13789 1.14395 1.14555 1.15017 1.15479 1.15622 1.16071 1.16273 1.16734 1.17113 1.17664 1.18099 1.18516 1.18820 1.18943 1.19108 1.19516 1.19775 1.20676 1.21002 1.21527 1.22004 1.22348 1.22648 1.23040 1.23367 1.24052 1.24344 1.24525 1.25112 1.25628 1.25919 1.26465 1.26819 1.27491 1.27574 1.27985 1.28334 1.28808 1.29153 1.29379 1.29916 1.29983 1.30469 1.30849 1.31131 1.31563 1.31827 1.31866 1.32299 1.32912 1.33388 1.33786 1.34240 1.34515 1.35319 1.35522 1.35835 1.36297 1.36437 1.36712 1.37272 1.37544 1.38102 1.38455 1.38899 1.39475 1.39950 1.40271 1.40887 1.41186 1.41422 1.41644 1.42295 1.42875 1.43202 1.44219 1.45058 1.45584 1.45952 1.46466 1.47014 1.47458 1.47648 1.48135 1.48413 1.48731 1.49217 1.49304 1.50097 1.51169 1.51369 1.51705 1.52406 1.53248 1.53594 1.54277 1.54895 1.55369 1.55848 1.56338 1.56819 1.57349 1.57812 1.58854 1.59714 1.60508 1.60842 1.61496 1.61869 1.63116 1.63808 1.64204 1.65081 1.66612 1.67156 1.67402 1.68515 1.70320 1.70466 1.70984 1.71278 1.72657 1.73975 1.74438 1.75303 1.76222 1.76809 1.77525 1.77944 1.79049 1.80658 1.81361 1.82979 1.83918 1.84875 1.85865 1.86766 1.87446 1.88218 1.89359 1.90450 1.90989 1.91597 1.92141 1.93025 1.93460 1.95286 1.95781 1.97131 1.97608 1.97786 1.99183 1.99453 2.00068 2.00721 2.01382 2.01535 2.02400 2.03729 2.04081 2.04482 2.05283 2.05996 2.07535 2.07940 2.08874 2.09548 2.10217 2.10387 2.11247 2.11786 2.12956 2.13355 2.14463 2.14761 2.15259 2.15433 2.16456 2.16956 2.17566 2.18687 2.19238 2.20055 2.21062 2.21378 2.21959 2.22279 2.22739 2.23645 2.24766 2.25067 2.26469 2.26764 2.29160 2.29441 2.30575 2.32333 2.32800 2.33969 2.34997 2.37466 2.38714 2.39157 2.39777 2.40392 2.41142 2.41945 2.43183 2.44781 2.45608 2.47950 2.48974 2.49380 2.50149 2.51179 2.53100 2.54526 2.55295 2.56094 2.57831 2.60712 2.62377 2.63545 2.63661 2.64660 2.65134 2.66315 2.67121 2.68651 2.68982 2.70275 2.70470 2.71354 2.74716 2.75268 2.76216 2.76575 2.77470 2.78197 2.78727 2.79425 2.79864 2.81508 2.81870 2.82617 2.83375 2.83897 2.84750 2.85126 2.85556 2.86194 2.86831 2.87187 2.88137 2.88515 2.88830 2.88986 2.89921 2.90135 2.90380 2.91213 2.91547 2.92109 2.93044 2.94020 2.94579 2.95105 2.95557 2.95696 2.96402 2.97639 2.97754 2.98096 2.98867 2.99984 3.00948 3.01237 3.01642 3.03026 3.04102 3.04357 3.05071 3.05922 3.06470 3.06970 3.07856 3.08222 3.09849 3.09972 3.10362 3.11753 3.12458 3.13696 3.14225 3.14728 3.15676 3.16529 3.16906 3.18071 3.18950 3.20641 3.20956 3.21478 3.22079 3.22976 3.23153 3.23756 3.24019 3.25016 3.25820 3.26075 3.26215 3.27575 3.27820 3.29517 3.30435 3.31468 3.32090 3.32348 3.33073 3.33526 3.34465 3.34850 3.35071 3.35977 3.36840 3.37231 3.38032 3.38711 3.39338 3.40188 3.40347 3.41001 3.41255 3.42131 3.43088 3.44041 3.45503 3.45832 3.46953 3.47270 3.47543 3.48630 3.49218 3.49666 3.50048 3.52505 3.53427 3.54718 3.55001 3.56601 3.57025 3.57832 3.59002 3.59873 3.60264 3.61187 3.61778 3.62550 3.63512 3.64105 3.64341 3.65039 3.65779 3.67213 3.68469 3.69179 3.69955 3.70590 3.70886 3.71656 3.72169 3.72923 3.73616 3.74250 3.75070 3.76170 3.77616 3.77900 3.78841 3.79575 3.80473 3.81542 3.82464 3.83333 3.83358 3.85475 3.86927 3.88040 3.88834 3.89210 3.90960 3.91171 3.92234 3.92885 3.93803 3.96684 3.97836 4.00892 4.03008 4.03910 4.04503 4.06348 4.07988 4.08914 4.09676 4.10440 4.11448 4.12942 4.14213 4.15566 4.16343 4.17226 4.18813 4.19123 4.20153 4.20852 4.22070 4.22829 4.23488 4.24944 4.26466 4.27263 4.27970 4.29520 4.29978 4.30567 4.30639 4.31329 4.31905 4.32342 4.32565 4.32899 4.33267 4.33675 4.34549 4.35793 4.35992 4.36206 4.36684 4.37880 4.38305 4.38877 4.40704 4.40880 4.42029 4.42393 4.43235 4.44998 4.46880 4.47765 4.48342 4.48975 4.49089 4.49557 4.51005 4.51518 4.51895 4.52691 4.53773 4.54190 4.54991 4.55420 4.56146 4.57893 4.58225 4.59167 4.59575 4.60278 4.60988 4.62386 4.63218 4.64547 4.66441 4.66663 4.67911 4.70207 4.72198 4.72453 4.74136 4.76626 4.78542 4.80184 4.82053 4.84219 4.88319 4.89909 4.92605 4.93437 4.99793 5.03594 5.06565 5.07661 5.08216 5.13176 5.14033 5.16677 5.17517 5.18011 5.18610 5.22487 5.23609 5.24310 5.25216 5.26799 5.27508 5.28143 5.30572 5.32164 5.34804 5.36052 5.37486 5.38876 5.39965 5.40526 5.42135 5.45254 5.46213 5.49050 5.50255 5.53401 5.53960 5.55556 5.57732 5.60521 5.62696 5.63209 5.65170 5.67068 5.68166 5.68582 5.70117 5.74214 5.74313 5.74971 5.75505 5.77430 5.78660 5.80248 5.83766 5.84583 5.85670 5.86620 5.87484 5.88128 5.89978 5.90382 5.93809 5.94935 5.95334 5.96131 5.97936 5.98674 5.99611 6.01683 6.07294 6.08402 6.11435 6.17113 6.20524 6.23200 6.30877 6.36128 6.39323 6.43291 6.45623 6.49872 6.53247 6.56937 6.62585 6.68138 6.76796 6.79498 6.84797 6.98668 7.03549 7.08052 7.08415 7.09574 7.10334 7.13003 7.13859 7.16386 7.16771 7.18576 7.19657 7.20981 7.23522 7.23699 7.26326 7.29672 7.30043 7.30829 7.31462 7.32791 7.33903 7.35043 7.36044 7.36188 7.36829 7.38038 7.39227 7.40765 7.42521 7.43660 7.44108 7.44380 7.45000 7.45816 7.46950 7.47716 7.50757 7.52442 7.53663 7.54581 7.57665 7.58671 7.61477 7.62981 7.65601 7.67392 7.70051 7.70619 7.73892 7.76755 7.77105 7.85636 7.86341 7.90740 7.90893 7.92280 7.93165 7.94167 7.95330 7.96686 7.96988 7.97123 7.97422 7.97997 7.99011 8.00015 8.01202 8.03133 8.05588 8.07833 8.15077 8.16279 8.20290 8.21559 8.23286 8.26525 8.29815 8.30638 8.32128 8.33525 8.34522 8.36376 8.44837 8.45608 8.47294 8.50216 8.51505 8.56083 8.75680 8.85845 9.37810 9.38844 10.10143 10.32572 10.47065 10.64581 11.17692 11.29069 14.42923 14.43456 14.45482 14.46558 14.47408 14.48959 14.50198 14.52136 14.52286 14.54893 14.55917 14.57196 14.63284 14.67669 14.70967 14.83794 14.88575 14.92002 14.97220 15.02821 15.09327 15.11118 15.16148 15.20104 15.21908 23.99361 24.09440 24.26552 24.32700 24.32905 24.51945 24.93072 24.94308 24.95436 24.98087 25.11645 25.15674 25.34575 25.37022 25.38195 25.40992 25.75866 25.79248 26.15754 27.11016 28.38811 36.31922 50.24317 50.27737 50.28976 50.30004 50.51742 216.11979 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 -0.329441 -0.490490 -0.651143 -0.498956 -0.273219 -0.740109 -0.730726 0.211259 -0.101514 0.509611 1.117773 0.985486 -0.209440 -0.672054 0.740882 0.283668 -0.006903 -0.126544 -0.327436 -0.182645 -0.421877 -0.332502 -0.302560 0.140522 -0.594600 0.156484 0.165269 0.179568 0.171813 0.174180 0.196349 0.163053 0.169187 0.182704 0.161405 0.155901 0.155361 0.155452 0.164751 0.169198 0.159675 0.163964 0.158642 -0.00000 2.9851 -0.5867 3.8662 4.9196 -110.2344 -156.7213 -136.7894 -7.8226 4.8602 2.8010 24.3473 -22.1396 -2.2077 -7.8226 4.8602 2.8010 -62.4758 -61.4608 15.0059 62.4925 -13.9519 62.3871 35.0176 1.9307 -1.3988 4.8689 -6515.0508 -3656.5687 -1712.1256 -101.0092 126.5202 -165.8206 51.4961 71.8133 -53.2669 -1869.2903 -1380.9946 -898.1080 89.2310 17.5496 -72.8936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzoximate CONF131octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.2268579 RMSD=4.140e-09 Dipole=1.2544031,0.1030553,1.4704029 Quadrupole=17.1617394,-12.5645891,-4.5971502,-7.667968,4.9426552,5.6460816 PG=C01 [X(C18H18Cl1N1O5)] 0 1.5424620786 3.3282667521 -2.176368009 0 -0.1600879779 0.9215547107 -1.5915854735 0 2.3632639022 -0.6971821103 2.06673893 0 -1.076951896 -0.6449550401 0.7236871588 0 1.7373348269 -2.5450206681 -0.1194198575 0 -2.0619551351 -1.5484635321 -1.1170339676 0 0.4323921163 -2.2693986654 0.2568209173 0 1.1568028375 0.1018842126 0.2203981558 0 0.9352095028 1.0521828266 -0.7830383163 0 2.2536674666 0.2378617708 1.0941677604 0 0.2089273658 -1.0223520603 0.3635036102 0 1.8191274893 2.1267132742 -0.9213508529 0 3.1306479072 1.3145454216 0.9357376405 0 2.908026805 2.2514905771 -0.0691639917 0 -3.3834491486 -0.2591545327 0.4044286036 0 -2.1464051409 -0.8944429399 -0.1075981635 0 -3.3842498596 0.5846164586 1.5234583054 0 -4.5804771157 -0.5161902593 -0.2775548599 0 0.076742934 0.183873798 -2.814015098 0 3.4989268916 -0.6582014786 2.9417949769 0 -4.5755570336 1.161424485 1.9536203798 0 -5.7675399435 0.0614422502 0.158401524 0 -5.7662719944 0.9009486452 1.2740832187 0 1.9554828207 -3.9751552985 -0.1399411254 0 3.3907070027 -4.1879427945 -0.5677239492 0 3.9792610619 1.4411899141 1.5928807612 0 3.586139983 3.0882893011 -0.1828469971 0 -2.4608241223 0.7902611891 2.0484022952 0 -4.5700296699 -1.1685290538 -1.1422133487 0 -0.8754340831 0.1612895668 -3.3410546516 0 0.3993778969 -0.8354528481 -2.5868347505 0 0.8294734817 0.687890645 -3.4262223407 0 3.5093164011 0.2616151236 3.5339970628 0 4.4304773175 -0.7536248697 2.3762245686 0 3.3838636166 -1.5155703435 3.6030241518 0 -4.5746115526 1.8159121903 2.8178304699 0 -6.6923250917 -0.1410612407 -0.3697349927 0 -6.6924651969 1.3521291421 1.6129201469 0 1.2498149677 -4.4299682037 -0.8420579387 0 1.7690860547 -4.3744274034 0.8617999721 0 3.5675843858 -3.7720044481 -1.5632894903 0 4.081562555 -3.71825192 0.1376505364 0 3.6058326935 -5.2595632466 -0.5991287149