Gaussian 16 GINC-A4 ERMJ26 Carbene Lactone ES64L-G16RevC.01 20-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 58 58 272 (6D, 7F) 6-31G(d) 90 90 90 90 90 C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] RB3LYP 6-31G(d) FOpt # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethanoate) 200.14859999999993 0 1 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0795,.5008,0;-3.5889,-.781,.0001;-2.4854,1.7503,-.8941;-5.2242,.8474,-.0001;-2.1823,-.298,0;-1.4605,-.753,1.2607;-1.4605,-.7532,-1.2606;-.0091,-.249,1.2663;-1.4791,-1.8504,1.29;-2.0034,-.3997,2.1454;-.0091,-.2492,-1.2663;-1.4791,-1.8506,-1.2898;-2.0034,-.4,-2.1454;.7547,-.6964,.0001;.5114,-.6082,2.1613;-.0039,.8485,1.3234;.5114,-.6085,-2.1612;-.0039,.8484,-1.3236;.7653,-1.7965,.0001;2.1955,-.2187,0;3.252,-1.1376,0;2.5072,1.1494,0;4.5808,-.7087,0;3.0309,-2.2028,0;3.8323,1.5836,0;1.7066,1.8852,0;4.8758,.655,-.0001;5.384,-1.441,0;4.0508,2.6484,-.0001;5.9087,.9924,-.0001;-2.7011,1.1589,-.0001;-2.4854,1.7504,.8939; g16 Output=Unc_TS2_Conf1_3_Lactone_Carbene_Solv.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethano 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32205,71=1,72=118,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 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 Carbene Lactone 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 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3724 1.1961 1.5275 1.4872 1.0934 1.5222 1.5222 1.5465 1.5364 1.098 1.0965 1.5364 1.098 1.0965 1.545 1.0958 1.0991 1.545 1.0958 1.0991 1.1002 1.5179 1.4002 1.4031 1.3964 1.088 1.3945 1.0874 1.3951 1.0869 1.3969 1.087 1.0866 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.7916 94.5776 137.6309 91.9942 110.5734 110.5734 89.3506 111.8139 116.1464 116.1463 110.6688 108.2306 109.7038 110.1045 111.0429 106.9811 110.6688 108.2306 109.7038 110.1045 111.0429 106.9811 111.6556 110.1314 109.4018 109.8572 109.2323 106.4185 111.6557 110.1314 109.402 109.8572 109.2321 106.4184 110.0958 107.1109 112.2196 107.1108 112.2194 107.7917 120.6413 121.1745 118.1842 121.095 119.2886 119.6163 120.9754 119.754 119.2705 120.0945 119.7536 120.1519 120.1878 119.7403 120.0719 119.4631 120.2993 120.2376 114.2694 84.0776 114.2694 116.3248 109.6925 116.3247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 180.0 0.0 116.2501 0.0 -116.2499 -63.7499 -180.0 63.7501 117.8048 -117.8047 0.0 -179.7065 59.5597 -56.8363 56.6152 -64.1186 179.4854 -79.8739 159.3923 42.9963 179.7068 -59.5594 56.8366 -56.615 64.1188 -179.4852 79.8741 -159.392 -42.996 0.0 -114.1873 114.1872 -112.7013 133.1115 1.486 112.7012 -1.4861 -133.1115 -55.8582 -178.1885 65.1787 63.7552 -58.5752 -175.2079 -177.9471 59.7225 -56.9102 55.8578 178.1882 -65.1791 -63.7556 58.5748 175.2075 177.9467 -59.7229 56.9099 54.8985 -61.2331 -179.3393 177.386 61.2544 -56.8518 -66.237 177.6314 59.5252 -54.8983 61.2333 179.3394 -177.3858 -61.2542 56.8519 66.2373 -177.631 -59.5249 117.7056 -62.2947 -117.6984 62.3014 0.0036 -179.9967 179.9999 -0.0002 0.0001 -180.0 -179.9999 0.0002 -0.0001 179.9999 0.0 179.9999 -180.0 0.0 0.0 -179.9999 180.0 0.0001 -0.0001 179.9999 180.0 0.0 0.0001 -179.9999 179.9999 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 272 A 272 A 512 272 1057.6471583533 32 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00296 0.00446 0.00506 0.00635 0.01594 0.01620 0.01642 0.01724 0.01750 0.01771 0.02198 0.02411 0.02475 0.02647 0.02770 0.02873 0.03403 0.03706 0.03769 0.03880 0.03944 0.04069 0.04127 0.04370 0.04770 0.05013 0.05041 0.05071 0.05624 0.06098 0.06271 0.06304 0.06968 0.07010 0.07476 0.07510 0.07817 0.08899 0.09741 0.10968 0.11100 0.11230 0.11808 0.12256 0.12512 0.12982 0.13103 0.17640 0.17680 0.18792 0.19153 0.19204 0.19371 0.19474 0.20548 0.21409 0.23611 0.24539 0.24775 0.24998 0.26509 0.27401 0.28007 0.29138 0.29806 0.31327 0.31991 0.32817 0.32825 0.32985 0.33000 0.33174 0.33728 0.33845 0.33928 0.34171 0.34393 0.34951 0.35685 0.35989 0.36028 0.36105 0.36244 0.41930 0.42369 0.47266 0.47366 0.51190 0.92624 -1.06927511e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.57864 2.27121 2.87162 2.83156 2.06605 2.87360 2.87360 2.92076 2.90366 2.07494 2.07194 2.90366 2.07494 2.07194 2.92006 2.07119 2.07617 2.92006 2.07119 2.07617 2.07749 2.86949 2.64811 2.65376 2.64076 2.05605 2.63699 2.05467 2.63825 2.05466 2.64161 2.05470 2.05399 2.06605 2.21758 1.66316 2.40245 1.59804 1.92948 1.92948 1.55344 1.95398 2.02832 2.02832 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.92128 1.87214 1.95608 1.87213 1.95607 1.88175 2.10670 2.11439 2.06209 2.11359 2.08156 2.08803 2.11169 2.08821 2.08328 2.09655 2.08997 2.09667 2.09807 2.08966 2.09545 2.08438 2.09995 2.09886 1.99319 1.46855 1.99319 2.02778 1.91931 2.02777 3.14158 -0.00001 2.02661 0.00001 -2.02659 -1.11498 -3.14158 1.11501 2.05479 -2.05477 0.00001 -3.12428 1.05581 -0.98680 0.99934 -1.10375 3.13682 -1.38881 2.79128 0.74867 3.12428 -1.05581 0.98681 -0.99934 1.10376 -3.13681 1.38882 -2.79127 -0.74866 -0.00001 -1.99191 1.99189 -1.96363 2.32766 0.02827 1.96361 -0.02829 -2.32768 -0.97794 -3.11093 1.13486 1.10894 -1.02405 -3.06145 -3.10445 1.04574 -0.99166 0.97793 3.11092 -1.13487 -1.10895 1.02404 3.06144 3.10444 -1.04575 0.99165 0.95819 -1.07327 -3.13540 3.09029 1.05882 -1.00331 -1.15432 3.09741 1.03528 -0.95819 1.07327 3.13540 -3.09028 -1.05882 1.00330 1.15432 -3.09740 -1.03528 2.05647 -1.08513 -2.05634 1.08524 0.00006 -3.14154 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -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 2.57863 2.27121 2.87161 2.83155 2.06605 2.87360 2.87360 2.92076 2.90366 2.07494 2.07194 2.90366 2.07494 2.07194 2.92006 2.07119 2.07617 2.92006 2.07119 2.07617 2.07749 2.86948 2.64811 2.65376 2.64076 2.05605 2.63699 2.05467 2.63825 2.05466 2.64161 2.05470 2.05399 2.06605 2.21758 1.66316 2.40245 1.59804 1.92948 1.92947 1.55344 1.95398 2.02832 2.02832 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.92128 1.87214 1.95608 1.87213 1.95607 1.88175 2.10670 2.11439 2.06209 2.11359 2.08156 2.08803 2.11169 2.08821 2.08328 2.09655 2.08997 2.09667 2.09807 2.08966 2.09545 2.08438 2.09995 2.09886 1.99319 1.46855 1.99319 2.02778 1.91930 2.02777 3.14158 -0.00001 2.02661 0.00001 -2.02658 -1.11498 -3.14158 1.11501 2.05479 -2.05477 0.00001 -3.12430 1.05579 -0.98682 0.99932 -1.10378 3.13680 -1.38884 2.79125 0.74864 3.12430 -1.05578 0.98682 -0.99932 1.10378 -3.13680 1.38884 -2.79124 -0.74864 -0.00001 -1.99191 1.99189 -1.96362 2.32766 0.02827 1.96360 -0.02830 -2.32769 -0.97793 -3.11093 1.13486 1.10895 -1.02405 -3.06144 -3.10445 1.04574 -0.99166 0.97793 3.11092 -1.13487 -1.10895 1.02404 3.06144 3.10444 -1.04575 0.99165 0.95821 -1.07325 -3.13539 3.09030 1.05884 -1.00329 -1.15430 3.09742 1.03529 -0.95820 1.07326 3.13538 -3.09030 -1.05884 1.00329 1.15431 -3.09742 -1.03529 2.05647 -1.08513 -2.05634 1.08524 0.00006 -3.14154 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000164 0.000026 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.501203e-11 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 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3646 1.2019 1.5196 1.4984 1.0933 1.5206 1.5206 1.5456 1.5366 1.098 1.0964 1.5366 1.098 1.0964 1.5452 1.096 1.0987 1.5452 1.096 1.0987 1.0994 1.5185 1.4013 1.4043 1.3974 1.088 1.3954 1.0873 1.3961 1.0873 1.3979 1.0873 1.0869 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.058 95.292 137.65 91.5607 110.551 110.5509 89.0055 111.9548 116.2141 116.214 110.3149 108.439 109.796 109.9805 110.8617 107.3717 110.3149 108.439 109.796 109.9806 110.8616 107.3718 111.6444 109.84 109.286 109.9298 109.3141 106.6969 111.6445 109.84 109.2862 109.9298 109.3139 106.6968 110.0812 107.2655 112.0753 107.2654 112.0746 107.8166 120.7048 121.1459 118.1493 121.0997 119.2647 119.6356 120.991 119.6457 119.3633 120.1233 119.7462 120.1305 120.2108 119.7287 120.0605 119.4259 120.3185 120.2556 114.2014 84.1417 114.2011 116.1832 109.9681 116.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 179.9993 -0.0005 116.1162 0.0005 -116.1148 -63.8836 -179.9993 63.8854 117.731 -117.7298 0.0005 -179.008 60.4935 -56.5395 57.2581 -63.2404 179.7266 -79.5731 159.9285 42.8954 179.0082 -60.4933 56.5398 -57.2579 63.2406 -179.7263 79.5734 -159.9281 -42.895 -0.0005 -114.128 114.1267 -112.5075 133.365 1.6197 112.5064 -1.6211 -133.3664 -56.0316 -178.243 65.0227 63.5378 -58.6737 -175.4079 -177.872 59.9165 -56.8177 56.0312 178.2427 -65.023 -63.5382 58.6733 175.4076 177.8715 -59.9169 56.8173 54.9005 -61.4937 -179.6452 177.0603 60.6662 -57.4853 -66.1375 177.4684 59.3169 -54.9003 61.4939 179.6449 -177.0602 -60.666 57.485 66.1378 -177.468 -59.317 117.8272 -62.1735 -117.8197 62.1796 0.0035 -179.9972 179.9994 -0.0005 0.0001 -179.9999 -179.9995 0.0005 -0.0002 179.9998 0.0001 -179.9999 180.0 0.0 0.0001 -179.9999 -179.9998 0.0002 -0.0001 179.9999 179.9999 -0.0001 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 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4.298904 1.086927 2.490570 2.490184 0.000000 1.519594 2.133937 1.093307 2.540312 1.545600 2.603387 2.603386 3.281189 3.496711 2.742294 3.281191 3.496709 2.742289 3.911747 4.246066 3.003824 4.246069 3.003832 4.552175 5.068380 6.367306 5.180684 7.500270 6.638326 6.518468 4.433378 7.570122 8.478195 6.881320 8.586594 0.000000 2.206043 2.901171 1.790820 3.015968 2.252870 2.726963 3.456938 3.191117 3.759913 2.532516 3.836546 4.329217 3.754648 4.144440 4.005242 2.654544 4.877126 3.433415 4.886866 5.134143 6.466704 5.075993 7.512087 6.833072 6.349346 4.251888 7.466752 8.518011 6.620420 8.444959 1.093307 0.000000 C14H16O2 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 0 200.14859999999993 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NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935209. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 2.17D-01 1.41D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 2.16D-01 1.90D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 3.15D-03 1.20D-02. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 1.97D-05 1.18D-03. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 3.49D-08 2.71D-05. 72 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 3.70D-11 8.97D-07. 4 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 3.27D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 541 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 0.014451778 -0.002281124 0.000000212 -0.006393873 0.001429481 0.000000030 -0.000169480 -0.000329229 -0.000246469 -0.007689079 0.000407232 -0.000000236 0.003472435 0.002269055 -0.000000312 -0.000585262 -0.000460251 0.000322310 -0.000584839 -0.000460848 -0.000321904 0.000180050 0.001002670 -0.000253054 0.000499512 -0.000179727 -0.000213970 0.000209906 0.000476193 0.000041170 0.000180824 0.001002748 0.000253196 0.000499594 -0.000179842 0.000214091 0.000209842 0.000476211 -0.000041576 -0.000703726 -0.001412588 0.000000152 -0.000355469 -0.000515814 0.000228443 -0.000373296 -0.000082151 -0.000191782 -0.000355515 -0.000515885 -0.000228192 -0.000373214 -0.000082279 0.000191841 0.000189076 0.000384319 -0.000000134 -0.001193983 -0.000183848 -0.000000081 0.000029111 -0.000936724 0.000000066 -0.000530442 0.000935641 -0.000000215 0.000457837 -0.000378142 -0.000000031 -0.000062271 -0.000032315 0.000000041 0.000157357 0.000518544 0.000000068 -0.000154259 -0.000209550 -0.000000115 0.000911406 0.000292989 -0.000000047 0.000202115 -0.000156302 -0.000000001 0.000054393 0.000222784 -0.000000075 0.000229182 0.000068549 -0.000000021 -0.002240137 -0.000760466 0.000000339 -0.000169574 -0.000329330 0.000246257 0.014451778 0.001918723 6 -693.633946832 PT2882.200S 2026-05-20T00:20:03.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.613784 -0.492465 -0.473071 0.325424 0.018801 0.018802 0.022186 0.022186 -0.036504 0.172541 -0.071184 -0.057088 -0.000613 -0.004485 -0.004718 -0.053597 -0.00000 -19.17771 -19.13643 -10.31123 -10.25118 -10.19574 -10.19038 -10.18852 -10.18527 -10.18482 -10.18352 -10.18284 -10.18261 -10.18258 -10.18257 -10.18134 -10.18133 -1.09621 -1.02092 -0.85507 -0.83107 -0.77496 -0.74555 -0.74094 -0.73787 -0.70302 -0.61823 -0.61820 -0.59867 -0.57282 -0.54671 -0.52684 -0.50849 -0.50433 -0.48413 -0.46980 -0.45775 -0.44440 -0.43324 -0.43181 -0.41737 -0.41095 -0.40305 -0.39032 -0.38488 -0.38073 -0.37451 -0.35532 -0.34959 -0.34456 -0.34379 -0.32700 -0.31894 -0.31686 -0.30555 -0.28294 -0.26829 -0.24679 -0.23774 0.00132 0.00402 0.01678 0.07769 0.09404 0.10099 0.11764 0.13249 0.14290 0.14822 0.15588 0.15952 0.16263 0.16528 0.17485 0.18014 0.18301 0.18348 0.19634 0.20922 0.20927 0.21061 0.23334 0.24126 0.26042 0.26279 0.27936 0.29215 0.29360 0.30903 0.31281 0.32354 0.34220 0.35396 0.36478 0.37779 0.47420 0.50339 0.50435 0.52436 0.52634 0.54106 0.54269 0.55201 0.55212 0.55617 0.57206 0.57691 0.59154 0.59292 0.60082 0.61070 0.61173 0.61518 0.62718 0.63290 0.64652 0.65375 0.67078 0.68296 0.68325 0.69215 0.71956 0.72937 0.75310 0.75519 0.77726 0.78400 0.80861 0.82415 0.83393 0.83430 0.84097 0.84751 0.86078 0.86176 0.87444 0.88189 0.88408 0.90936 0.91328 0.91828 0.92246 0.93006 0.93628 0.94282 0.95408 0.96076 0.96964 0.97527 0.98048 0.99138 0.99885 1.03253 1.03853 1.05296 1.09111 1.11842 1.12757 1.15970 1.18085 1.19529 1.20206 1.22500 1.22728 1.26993 1.27264 1.32616 1.35777 1.35783 1.42019 1.43582 1.45477 1.45637 1.47846 1.49104 1.49614 1.51867 1.51979 1.52933 1.56010 1.58470 1.63264 1.66843 1.68752 1.70380 1.71533 1.72999 1.73045 1.76557 1.76839 1.77999 1.80641 1.81358 1.83410 1.86302 1.86761 1.90252 1.91512 1.92909 1.93066 1.94849 1.97244 1.97941 1.99212 2.00494 2.01513 2.03863 2.04750 2.04809 2.06453 2.09705 2.09957 2.10626 2.14203 2.14810 2.15117 2.17104 2.18448 2.20776 2.23499 2.25737 2.27703 2.31025 2.31674 2.31933 2.34497 2.35807 2.36775 2.40087 2.42607 2.43103 2.46074 2.46689 2.52855 2.52876 2.56898 2.58589 2.64679 2.65293 2.67206 2.67230 2.68924 2.70752 2.73198 2.74380 2.75730 2.76609 2.78834 2.80740 2.86444 2.88480 2.94323 3.00886 3.08211 3.08784 3.18641 3.41304 4.05427 4.08236 4.09896 4.12175 4.16894 4.21390 4.25410 4.26604 4.33524 4.40751 4.45979 4.57556 4.60447 4.63293 4.72231 4.75905 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 C O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.613993 -0.488882 0.203070 -0.481180 0.321522 -0.286461 -0.286460 -0.279258 0.156586 0.150669 -0.279256 0.156586 0.150669 -0.176107 0.152939 0.149082 0.152939 0.149080 0.140302 0.172101 -0.216384 -0.204251 -0.150238 0.145206 -0.153961 0.147339 -0.153580 0.149517 0.149358 0.149036 -0.457047 0.203070 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 259.043 -6.942 234.388 -0.001 -0.003 135.206 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2295 0.2636 0.0000 5.2362 -128.5429 -88.4233 -93.3803 0.2550 -0.0006 0.0001 -25.0941 15.0255 10.0685 0.2550 -0.0006 0.0001 229.6163 2.5031 -0.0001 8.9132 -14.9555 0.0018 -31.5726 -0.3637 -0.0000 -0.0019 -6309.9057 -550.9888 -399.1632 135.3029 -0.0328 3.6319 0.0006 0.0015 0.0016 -981.0721 -996.1655 -167.8993 0.0048 -0.0026 -11.8754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -693.6339468 8.234E-9 2.343E-6 -18.6562958,11.1705866,7.4857092,0.2270757,-0.0004807,0.0000662 C01 [X(C14H16O2)] 2.0575827 0.1011279 0.000018 0.000000702 0.000003265 -0.000000026 -0.000001294 0.000009852 0.000000002 0.000002121 0.000003409 0.000000010 0.000004726 0.000005054 -0.000000036 -0.000002149 0.000002587 -0.000000003 -0.000000387 0.000002528 -0.000000100 -0.000000378 0.000002475 0.000000119 -0.000000525 0.000000182 -0.000000075 -0.000002528 0.000002275 0.000000202 -0.000000538 0.000002973 -0.000000025 -0.000000517 0.000000129 0.000000083 -0.000002520 0.000002221 -0.000000136 -0.000000523 0.000002880 0.000000025 -0.000000605 -0.000000286 0.000000016 -0.000000642 0.000000012 -0.000000025 0.000001071 0.000000450 -0.000000001 -0.000000628 -0.000000079 0.000000052 0.000001079 0.000000393 -0.000000038 -0.000002363 -0.000000504 0.000000040 -0.000000042 -0.000002384 0.000000010 -0.000001345 -0.000003357 0.000000034 0.000001432 -0.000002748 -0.000000017 -0.000000972 -0.000005082 0.000000029 -0.000002674 -0.000003276 0.000000055 0.000002025 -0.000004317 -0.000000022 0.000002277 -0.000001611 -0.000000035 0.000000685 -0.000005625 0.000000001 -0.000001753 -0.000006138 0.000000047 0.000003244 -0.000004510 -0.000000044 0.000001223 -0.000006778 -0.000000003 -0.000000316 0.000002564 -0.000000035 0.000002115 0.000003447 -0.000000104 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.061,.5206,-.0001;-3.6007,-.764,0;-2.4631,1.7501,-.8955;-5.2082,.8789,-.0001;-2.1769,-.2973,0;-1.4633,-.7605,1.2604;-1.4633,-.7606,-1.2603;-.0112,-.2581,1.2664;-1.4807,-1.858,1.2859;-2.0035,-.4038,2.1453;-.0111,-.2583,-1.2664;-1.4807,-1.8582,-1.2856;-2.0035,-.4041,-2.1453;.7523,-.7066,.0001;.5047,-.6223,2.1623;-.007,.839,1.3238;.5047,-.6226,-2.1622;-.0069,.8388,-1.3239;.7672,-1.8059,.0001;2.1916,-.2225,0;3.2539,-1.1365,0;2.4969,1.1482,0;4.5814,-.7001,0;3.0381,-2.2028,0;3.8207,1.5894,-.0001;1.6915,1.8786,0;4.87,.6658,-.0001;5.3887,-1.4285,0;4.0337,2.6557,-.0001;5.9014,1.0087,-.0001;-2.6838,1.1629,-.0001;-2.4631,1.7502,.8953; Gaussian 16 GINC-A4 ERMJ26 Carbene Lactone ES64L-G16RevC.01 90 C1[X(C14H16O2)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.061,.5206,-.0001;-3.6007,-.764,0;-2.4631,1.7501,-.8955;-5.2082,.8789,-.0001;-2.1769,-.2973,0;-1.4633,-.7605,1.2604;-1.4633,-.7606,-1.2603;-.0112,-.2581,1.2664;-1.4807,-1.858,1.2859;-2.0035,-.4038,2.1453;-.0111,-.2583,-1.2664;-1.4807,-1.8582,-1.2856;-2.0035,-.4041,-2.1453;.7523,-.7066,.0001;.5047,-.6223,2.1623;-.007,.839,1.3238;.5047,-.6226,-2.1622;-.0069,.8388,-1.3239;.7672,-1.8059,.0001;2.1916,-.2225,0;3.2539,-1.1365,0;2.4969,1.1482,0;4.5814,-.7001,0;3.0381,-2.2029,0;3.8207,1.5894,-.0001;1.6915,1.8786,0;4.87,.6658,-.0001;5.3887,-1.4285,0;4.0337,2.6557,-.0001;5.9014,1.0087,-.0001;-2.6838,1.1629,-.0001;-2.4631,1.7502,.8953; Carbene Lactone Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3646 1.2019 1.5196 1.4984 1.0933 1.5206 1.5206 1.5456 1.5366 1.098 1.0964 1.5366 1.098 1.0964 1.5452 1.096 1.0987 1.5452 1.096 1.0987 1.0994 1.5185 1.4013 1.4043 1.3974 1.088 1.3954 1.0873 1.3961 1.0873 1.3979 1.0873 1.0869 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.058 95.292 137.65 91.5607 110.551 110.5509 89.0055 111.9548 116.2141 116.214 110.3149 108.439 109.796 109.9805 110.8617 107.3717 110.3149 108.439 109.796 109.9806 110.8616 107.3718 111.6444 109.84 109.286 109.9298 109.3141 106.6969 111.6445 109.84 109.2862 109.9298 109.3139 106.6968 110.0812 107.2655 112.0753 107.2654 112.0746 107.8166 120.7048 121.1459 118.1493 121.0997 119.2647 119.6356 120.991 119.6457 119.3633 120.1233 119.7462 120.1305 120.2108 119.7287 120.0605 119.4259 120.3185 120.2556 114.2014 84.1417 114.2011 116.1832 109.9681 116.1829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 179.9993 -0.0005 116.1162 0.0005 -116.1148 -63.8836 -179.9993 63.8854 117.731 -117.7298 0.0005 -179.008 60.4935 -56.5395 57.2581 -63.2404 179.7266 -79.5731 159.9285 42.8954 179.0082 -60.4933 56.5398 -57.2579 63.2406 -179.7263 79.5734 -159.9281 -42.895 -0.0005 -114.128 114.1267 -112.5075 133.365 1.6197 112.5064 -1.6211 -133.3664 -56.0316 -178.243 65.0227 63.5378 -58.6737 -175.4079 -177.872 59.9165 -56.8177 56.0312 178.2427 -65.023 -63.5382 58.6733 175.4076 177.8715 -59.9169 56.8173 54.9005 -61.4937 -179.6452 177.0603 60.6662 -57.4853 -66.1375 177.4684 59.3169 -54.9003 61.4939 179.6449 -177.0602 -60.666 57.485 66.1378 -177.468 -59.317 117.8272 -62.1735 -117.8197 62.1796 0.0035 -179.9972 179.9994 -0.0005 0.0001 -179.9999 -179.9995 0.0005 -0.0002 179.9998 0.0001 -179.9999 180.0 0.0 0.0001 -179.9999 -179.9998 0.0002 -0.0001 179.9999 179.9999 -0.0001 0.0 180.0 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00313 0.00476 0.00508 0.00639 0.01606 0.01625 0.01657 0.01740 0.01750 0.01769 0.02203 0.02415 0.02471 0.02644 0.02765 0.02867 0.03425 0.03738 0.03805 0.03932 0.03977 0.04078 0.04143 0.04396 0.04792 0.05007 0.05056 0.05072 0.05632 0.06097 0.06262 0.06332 0.06943 0.06979 0.07471 0.07511 0.07832 0.08916 0.09745 0.10976 0.11086 0.11226 0.11804 0.12259 0.12506 0.13080 0.13107 0.17598 0.17686 0.18901 0.19158 0.19244 0.19419 0.19579 0.20899 0.21542 0.24172 0.24592 0.24871 0.25039 0.26589 0.27569 0.28104 0.29264 0.29741 0.31405 0.32880 0.32896 0.33032 0.33065 0.33177 0.33242 0.33735 0.33865 0.33922 0.34187 0.34418 0.34970 0.35656 0.35941 0.35963 0.36098 0.36202 0.41721 0.42176 0.46992 0.47094 0.50916 0.91058 Angle between quadratic step and forces= 76.51 degrees. 1 2 0.00002408 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.57864 2.27121 2.87162 2.83156 2.06605 2.87360 2.87360 2.92076 2.90366 2.07494 2.07194 2.90366 2.07494 2.07194 2.92006 2.07119 2.07617 2.92006 2.07119 2.07617 2.07749 2.86949 2.64811 2.65376 2.64076 2.05605 2.63699 2.05467 2.63825 2.05466 2.64161 2.05470 2.05399 2.06605 2.21758 1.66316 2.40245 1.59804 1.92948 1.92948 1.55344 1.95398 2.02832 2.02832 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.92128 1.87214 1.95608 1.87213 1.95607 1.88175 2.10670 2.11439 2.06209 2.11359 2.08156 2.08803 2.11169 2.08821 2.08328 2.09655 2.08997 2.09667 2.09807 2.08966 2.09545 2.08438 2.09995 2.09886 1.99319 1.46855 1.99319 2.02778 1.91931 2.02777 3.14158 -0.00001 2.02661 0.00001 -2.02659 -1.11498 -3.14158 1.11501 2.05479 -2.05477 0.00001 -3.12428 1.05581 -0.98680 0.99934 -1.10375 3.13682 -1.38881 2.79128 0.74867 3.12428 -1.05581 0.98681 -0.99934 1.10376 -3.13681 1.38882 -2.79127 -0.74866 -0.00001 -1.99191 1.99189 -1.96363 2.32766 0.02827 1.96361 -0.02829 -2.32768 -0.97794 -3.11093 1.13486 1.10894 -1.02405 -3.06145 -3.10445 1.04574 -0.99166 0.97793 3.11092 -1.13487 -1.10895 1.02404 3.06144 3.10444 -1.04575 0.99165 0.95819 -1.07327 -3.13540 3.09029 1.05882 -1.00331 -1.15432 3.09741 1.03528 -0.95819 1.07327 3.13540 -3.09028 -1.05882 1.00330 1.15432 -3.09740 -1.03528 2.05647 -1.08513 -2.05634 1.08524 0.00006 -3.14154 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.57863 2.27121 2.87161 2.83156 2.06605 2.87360 2.87360 2.92076 2.90366 2.07494 2.07194 2.90366 2.07494 2.07194 2.92006 2.07119 2.07617 2.92006 2.07119 2.07617 2.07749 2.86948 2.64811 2.65376 2.64076 2.05605 2.63699 2.05467 2.63825 2.05466 2.64161 2.05470 2.05399 2.06605 2.21758 1.66316 2.40245 1.59804 1.92948 1.92947 1.55344 1.95398 2.02832 2.02832 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.92536 1.89262 1.91630 1.91952 1.93490 1.87399 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.94856 1.91707 1.90740 1.91864 1.90789 1.86221 1.92128 1.87214 1.95608 1.87213 1.95607 1.88175 2.10670 2.11439 2.06209 2.11359 2.08156 2.08803 2.11169 2.08821 2.08328 2.09655 2.08997 2.09667 2.09807 2.08966 2.09545 2.08438 2.09995 2.09886 1.99319 1.46855 1.99319 2.02778 1.91930 2.02777 3.14158 -0.00001 2.02661 0.00001 -2.02658 -1.11498 -3.14158 1.11501 2.05479 -2.05477 0.00001 -3.12430 1.05579 -0.98682 0.99932 -1.10377 3.13680 -1.38884 2.79125 0.74864 3.12430 -1.05578 0.98682 -0.99932 1.10378 -3.13680 1.38884 -2.79124 -0.74864 -0.00001 -1.99191 1.99189 -1.96362 2.32766 0.02827 1.96360 -0.02830 -2.32769 -0.97793 -3.11093 1.13486 1.10895 -1.02405 -3.06144 -3.10445 1.04574 -0.99166 0.97793 3.11092 -1.13487 -1.10895 1.02404 3.06144 3.10444 -1.04575 0.99165 0.95821 -1.07325 -3.13539 3.09030 1.05884 -1.00329 -1.15430 3.09742 1.03529 -0.95820 1.07326 3.13538 -3.09030 -1.05884 1.00329 1.15431 -3.09742 -1.03529 2.05647 -1.08513 -2.05634 1.08524 0.00006 -3.14154 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000154 0.000024 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.335838e-11 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 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3646 1.2019 1.5196 1.4984 1.0933 1.5206 1.5206 1.5456 1.5366 1.098 1.0964 1.5366 1.098 1.0964 1.5452 1.096 1.0987 1.5452 1.096 1.0987 1.0994 1.5185 1.4013 1.4043 1.3974 1.088 1.3954 1.0873 1.3961 1.0873 1.3979 1.0873 1.0869 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.058 95.292 137.65 91.5607 110.551 110.5509 89.0055 111.9548 116.2141 116.214 110.3149 108.439 109.796 109.9805 110.8617 107.3717 110.3149 108.439 109.796 109.9806 110.8616 107.3718 111.6444 109.84 109.286 109.9298 109.3141 106.6969 111.6445 109.84 109.2862 109.9298 109.3139 106.6968 110.0812 107.2655 112.0753 107.2654 112.0746 107.8166 120.7048 121.1459 118.1493 121.0997 119.2647 119.6356 120.991 119.6457 119.3633 120.1233 119.7462 120.1305 120.2108 119.7287 120.0605 119.4259 120.3185 120.2556 114.2014 84.1417 114.2011 116.1832 109.9681 116.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 179.9993 -0.0005 116.1162 0.0005 -116.1148 -63.8836 -179.9993 63.8854 117.731 -117.7298 0.0005 -179.008 60.4935 -56.5395 57.2581 -63.2404 179.7266 -79.5731 159.9285 42.8954 179.0082 -60.4933 56.5398 -57.2579 63.2406 -179.7263 79.5734 -159.9281 -42.895 -0.0005 -114.128 114.1267 -112.5075 133.365 1.6197 112.5064 -1.6211 -133.3664 -56.0316 -178.243 65.0227 63.5378 -58.6737 -175.4079 -177.872 59.9165 -56.8177 56.0312 178.2427 -65.023 -63.5382 58.6733 175.4076 177.8715 -59.9169 56.8173 54.9005 -61.4937 -179.6452 177.0603 60.6662 -57.4853 -66.1375 177.4684 59.3169 -54.9003 61.4939 179.6449 -177.0602 -60.666 57.485 66.1378 -177.468 -59.317 117.8272 -62.1735 -117.8197 62.1796 0.0035 -179.9972 179.9994 -0.0005 0.0001 -179.9999 -179.9995 0.0005 -0.0002 179.9998 0.0001 -179.9999 180.0 0.0 0.0001 -179.9999 -179.9998 0.0002 -0.0001 179.9999 179.9999 -0.0001 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 272 A 272 A 272 512 272 58 58 1057.9769817188 32 32 32 1.00e+00 60 F 0.000000 1.364558 0.000000 2.206046 2.901183 0.000000 1.201873 2.298510 3.015964 0.000000 2.053922 1.498398 2.252874 3.251474 0.000000 3.158776 2.481384 3.456935 4.277945 1.520644 0.000000 3.158764 2.481384 2.726967 4.277925 1.520644 2.520671 0.000000 4.314090 3.839890 3.836532 5.468642 2.509134 1.536553 2.957259 0.000000 3.737556 2.710141 4.329217 4.799887 2.138739 1.098009 2.772654 2.172469 0.000000 3.112964 2.698753 3.754648 4.064298 2.154954 1.096425 3.466612 2.182439 1.768237 0.000000 4.314083 3.839890 3.191115 5.468628 2.509135 2.957259 1.536553 2.532812 3.351539 3.953528 0.000000 3.737544 2.710139 3.759918 4.799866 2.138740 2.772657 1.098009 3.351546 2.571535 3.762998 2.172469 0.000000 3.112943 2.698753 2.532521 4.064261 2.154953 3.466611 1.096425 3.953526 3.762996 4.290622 2.182438 1.768237 0.000000 4.967282 4.353458 4.144431 6.167789 2.957698 2.549558 2.549560 1.545230 2.822350 3.505482 1.545230 2.822357 3.505483 0.000000 5.179508 4.642202 4.877111 6.290204 3.460061 2.169199 3.950436 1.096027 2.497385 2.517739 3.486301 4.166226 4.989348 2.177983 0.000000 4.276567 4.151790 3.433391 5.367215 2.784277 2.164069 3.370060 1.098662 3.073671 2.491109 2.813064 4.031906 4.191194 2.172051 1.760758 0.000000 5.179498 4.642202 4.005244 6.290183 3.460061 3.950434 2.169198 3.486301 4.166217 4.989348 1.096027 2.497383 2.517740 2.177984 4.324450 3.814494 0.000000 4.276567 4.151796 2.654543 5.367207 2.784283 3.370064 2.164071 2.813063 4.031904 4.191202 1.098663 3.073673 2.491108 2.172048 3.814491 2.647755 1.760757 0.000000 5.359404 4.490438 4.886861 6.550787 3.308076 2.766932 2.766935 2.145861 2.590134 3.774126 2.145860 2.590143 3.774129 1.099362 2.478817 3.057250 2.478815 3.057247 0.000000 6.296556 5.817579 5.134127 7.481286 4.369119 3.903311 3.903305 2.541088 4.220666 4.715271 2.541078 4.220665 4.715261 1.518466 2.771411 2.777219 2.771395 2.777203 2.129760 0.000000 7.500183 6.864731 6.466668 8.698742 5.495231 4.897081 4.897036 3.610500 4.958877 5.725291 3.610436 4.958836 5.725224 2.538203 3.535207 4.035841 3.535095 4.035774 2.575241 1.401321 0.000000 6.587816 6.390429 5.075991 7.709762 4.892193 4.573227 4.573252 3.141962 5.148997 5.221549 3.142000 5.149024 5.221584 2.546305 3.432046 2.849105 3.432106 2.849141 3.423203 1.404312 2.406777 0.000000 8.728191 8.182432 7.512046 9.916146 6.770334 6.175017 6.174972 4.784480 6.304285 6.931924 4.784419 6.304244 6.931854 3.829108 4.615346 5.017465 4.615239 5.017397 3.971322 2.437108 1.397430 2.785958 0.000000 7.603502 6.792929 6.833027 8.803279 5.552207 4.891921 4.891852 3.831885 4.710787 5.766788 3.831793 4.710719 5.766688 2.731898 3.686631 4.503050 3.686467 4.502962 2.305333 2.153631 1.088017 3.394445 2.154121 0.000000 7.953830 7.785683 6.349335 9.056803 6.287372 5.918729 5.918740 4.438565 6.453210 6.518985 4.438580 6.453224 6.518998 3.832334 4.534700 4.119097 4.534727 4.119107 4.566433 2.436673 2.784207 1.395436 2.412628 3.872212 0.000000 5.910533 5.915281 4.251913 6.971659 4.438280 4.301787 4.301848 3.011358 5.067382 4.844003 3.011449 5.067438 4.844091 2.750459 3.512583 2.391196 3.512717 2.391309 3.798596 2.159813 3.395808 1.087287 3.873196 4.297824 2.148809 0.000000 8.932160 8.590585 7.466722 10.080437 7.112417 6.613136 6.613115 5.126753 6.953795 7.279550 5.126726 6.953779 7.279515 4.340371 5.038946 5.056438 5.038900 5.056402 4.789851 2.821914 2.420769 2.421648 1.396100 3.403733 1.397880 3.402055 0.000000 9.648570 9.013956 8.517961 10.845170 7.649691 6.998878 6.998816 5.668512 7.001909 7.765098 5.668432 7.001850 7.765000 4.692215 5.401746 6.000602 5.401603 6.000516 4.636910 3.416985 2.154694 3.873206 1.087278 2.474897 3.400944 4.960461 2.157592 0.000000 8.371483 8.365319 6.620420 9.411078 6.876844 6.593575 6.593602 5.143451 7.241256 7.100044 5.143487 7.241285 7.100083 4.698095 5.279646 4.623822 5.279708 4.623857 5.529510 3.417233 3.871484 2.152735 3.400217 4.959497 1.087302 2.467771 2.158469 4.303087 0.000000 9.974353 9.666126 8.444927 11.110364 8.183217 7.678398 7.678375 6.178013 8.022977 8.311794 6.177984 8.022959 8.311755 5.427298 6.038285 6.057288 6.038236 6.057249 5.855143 3.908841 3.407546 3.407401 2.159294 4.302695 2.160231 4.298904 1.086927 2.490570 2.490184 0.000000 1.519594 2.133937 1.093307 2.540312 1.545600 2.603387 2.603386 3.281189 3.496711 2.742294 3.281191 3.496709 2.742289 3.911747 4.246066 3.003824 4.246069 3.003832 4.552175 5.068380 6.367306 5.180684 7.500270 6.638326 6.518468 4.433378 7.570122 8.478195 6.881320 8.586594 0.000000 2.206043 2.901171 1.790820 3.015968 2.252870 2.726963 3.456938 3.191117 3.759913 2.532516 3.836546 4.329217 3.754648 4.144440 4.005242 2.654544 4.877126 3.433415 4.886866 5.134143 6.466704 5.075993 7.512087 6.833072 6.349346 4.251888 7.466752 8.518011 6.620420 8.444959 1.093307 0.000000 C14H16O2 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0619,.5125,-.0001;-3.6,-.7716,0;-2.4655,1.7439,-.8955;-5.2095,.8694,-.0001;-2.1768,-.303,0;-1.4626,-.7653,1.2604;-1.4625,-.7655,-1.2603;-.0111,-.2612,1.2664;-1.4786,-1.8629,1.2859;-2.0032,-.4094,2.1453;-.0111,-.2614,-1.2664;-1.4786,-1.8631,-1.2856;-2.0032,-.4097,-2.1453;.753,-.7087,.0001;.5052,-.6247,2.1623;-.0083,.836,1.3238;.5053,-.625,-2.1622;-.0082,.8358,-1.3239;.7692,-1.8079,.0001;2.1916,-.2228,0;3.2551,-1.1354,0;2.4952,1.1483,0;4.5821,-.6974,0;3.0406,-2.2021,.0001;3.8185,1.5912,-.0001;1.6888,1.8777,0;4.8689,.6689,-.0001;5.3902,-1.4248,0;4.0301,2.6577,-.0001;5.8999,1.0131,-.0001;-2.6855,1.1565,-.0001;-2.4656,1.744,.8953; 1.8146373 0.2262280 0.2192678 1 -693.633946832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935209. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 1.64D+02 6.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 2.34D+01 1.07D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 2.17D-01 6.92D-02. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 7.85D-04 4.84D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 1.17D-06 1.25D-04. 69 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 9.85D-10 3.42D-06. 7 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 7.55D-13 9.64D-08. 2 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 6.10D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-15 Solved reduced A of dimension 558 with 99 vectors. Isotropic polarizability for W= 0.000000 179.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2077.400S 2026-05-20T00:22:15.000 -19.17771 -19.13643 -10.31123 -10.25118 -10.19574 -10.19038 -10.18852 -10.18527 -10.18482 -10.18352 -10.18284 -10.18261 -10.18258 -10.18257 -10.18134 -10.18133 -1.09621 -1.02092 -0.85507 -0.83107 -0.77496 -0.74555 -0.74094 -0.73787 -0.70302 -0.61823 -0.61820 -0.59867 -0.57282 -0.54671 -0.52684 -0.50849 -0.50433 -0.48413 -0.46980 -0.45775 -0.44440 -0.43324 -0.43181 -0.41737 -0.41095 -0.40305 -0.39032 -0.38488 -0.38073 -0.37451 -0.35532 -0.34959 -0.34456 -0.34379 -0.32700 -0.31894 -0.31686 -0.30555 -0.28294 -0.26829 -0.24679 -0.23774 0.00132 0.00402 0.01678 0.07769 0.09404 0.10099 0.11764 0.13249 0.14290 0.14822 0.15588 0.15952 0.16263 0.16528 0.17485 0.18014 0.18301 0.18348 0.19634 0.20923 0.20927 0.21061 0.23334 0.24126 0.26042 0.26279 0.27936 0.29215 0.29360 0.30903 0.31281 0.32354 0.34220 0.35396 0.36478 0.37779 0.47420 0.50339 0.50435 0.52436 0.52634 0.54106 0.54269 0.55201 0.55212 0.55617 0.57206 0.57691 0.59154 0.59292 0.60082 0.61070 0.61173 0.61518 0.62718 0.63290 0.64652 0.65375 0.67078 0.68296 0.68325 0.69215 0.71956 0.72937 0.75310 0.75519 0.77726 0.78400 0.80861 0.82415 0.83393 0.83430 0.84097 0.84751 0.86078 0.86176 0.87444 0.88189 0.88408 0.90936 0.91328 0.91828 0.92246 0.93006 0.93628 0.94282 0.95408 0.96076 0.96964 0.97527 0.98048 0.99138 0.99885 1.03253 1.03853 1.05296 1.09111 1.11842 1.12757 1.15970 1.18085 1.19529 1.20206 1.22500 1.22728 1.26993 1.27264 1.32616 1.35777 1.35783 1.42019 1.43582 1.45477 1.45637 1.47846 1.49104 1.49614 1.51867 1.51979 1.52933 1.56010 1.58470 1.63264 1.66843 1.68752 1.70380 1.71533 1.72999 1.73045 1.76557 1.76839 1.77999 1.80641 1.81358 1.83410 1.86302 1.86761 1.90252 1.91512 1.92909 1.93066 1.94849 1.97244 1.97941 1.99212 2.00494 2.01513 2.03863 2.04750 2.04809 2.06453 2.09705 2.09957 2.10626 2.14203 2.14810 2.15117 2.17104 2.18448 2.20776 2.23499 2.25737 2.27703 2.31025 2.31674 2.31933 2.34497 2.35807 2.36775 2.40087 2.42607 2.43103 2.46074 2.46689 2.52855 2.52876 2.56898 2.58589 2.64679 2.65293 2.67206 2.67230 2.68924 2.70752 2.73198 2.74380 2.75730 2.76609 2.78834 2.80740 2.86444 2.88480 2.94323 3.00886 3.08211 3.08784 3.18641 3.41304 4.05427 4.08236 4.09896 4.12175 4.16894 4.21390 4.25410 4.26604 4.33524 4.40751 4.45979 4.57556 4.60447 4.63293 4.72231 4.75905 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 C O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.613996 -0.488883 0.203070 -0.481181 0.321523 -0.286461 -0.286461 -0.279258 0.156586 0.150669 -0.279255 0.156586 0.150669 -0.176107 0.152939 0.149081 0.152939 0.149080 0.140302 0.172101 -0.216385 -0.204249 -0.150239 0.145206 -0.153960 0.147339 -0.153580 0.149518 0.149357 0.149036 -0.457047 0.203070 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.613996 -0.488883 -0.481181 0.321523 0.020793 0.020795 0.022763 0.022763 -0.035805 0.172101 -0.071179 -0.056910 -0.000722 -0.004603 -0.004544 -0.050907 0.00000 236.052 -4.073 185.789 -0.001 -0.002 117.001 259.542 -7.010 234.600 -0.001 -0.003 135.173 -36.5462 -2.1054 -1.8612 -0.0009 0.0002 0.0005 39.4127 44.1690 72.0971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5591 44.1639 71.8119 96.4370 156.5611 197.1793 220.0167 275.1224 291.4841 326.6162 402.3525 419.6295 428.9056 433.3299 469.3142 489.2450 528.9955 547.2020 548.8245 633.5344 638.2091 689.0700 719.2344 776.3542 806.8794 811.2018 813.1572 866.6095 876.0494 901.2825 907.8379 932.6381 968.5398 973.4864 979.1527 996.8269 1000.4050 1001.5165 1015.2917 1031.3996 1049.8576 1062.2909 1088.3328 1105.0581 1108.0732 1155.4528 1166.1605 1193.2832 1209.2972 1217.8012 1218.3558 1231.2133 1248.5251 1302.9095 1307.7950 1311.4205 1344.3541 1344.6459 1366.8697 1380.7272 1383.3682 1396.1066 1398.6902 1425.8393 1470.4482 1499.6918 1502.9753 1511.5834 1512.0222 1527.7272 1543.8003 1639.8201 1661.3174 1902.2464 3023.8809 3038.0366 3043.4425 3043.7462 3048.3112 3087.1830 3090.1231 3092.1382 3095.0388 3101.3103 3156.7440 3175.7389 3180.5487 3190.0389 3197.2172 3208.7180 4.2519 5.6281 4.5714 4.6060 4.1745 2.1443 6.8116 4.6897 2.9577 2.9725 2.3258 2.9967 5.2529 2.6123 3.2609 2.0947 2.2488 4.0505 3.1504 6.2340 5.4870 3.0925 1.8195 1.9066 5.9069 1.4424 2.8736 1.2439 2.8927 4.5988 1.6713 1.4595 3.4493 1.4552 1.4538 1.7651 2.9111 1.3146 6.1216 2.3476 2.2244 2.1391 2.2773 1.4004 1.6543 2.1102 1.3433 1.0973 2.1985 1.5157 1.1630 2.2393 2.1441 2.0638 1.4481 1.6484 2.0706 1.3095 2.0001 1.8262 1.4391 1.2833 1.5209 1.4834 1.1268 2.0870 1.0849 1.0970 1.0935 1.1049 2.1795 5.3166 5.5306 12.8377 1.0816 1.0651 1.0604 1.0666 1.0614 1.0989 1.0990 1.1043 1.1041 1.0606 1.1086 1.0865 1.0868 1.0905 1.0944 1.0981 0.0035 0.0065 0.0139 0.0252 0.0603 0.0491 0.1943 0.2091 0.1481 0.1868 0.2218 0.3109 0.5693 0.2890 0.4232 0.2954 0.3708 0.7146 0.5591 1.4742 1.3168 0.8651 0.5546 0.6771 2.2658 0.5592 1.1195 0.5504 1.3080 2.2010 0.8116 0.7480 1.9064 0.8125 0.8212 1.0334 1.7165 0.7769 3.7179 1.4714 1.4445 1.4222 1.5893 1.0076 1.1967 1.6599 1.0763 0.9205 1.8943 1.3244 1.0171 2.0000 1.9692 2.0642 1.4592 1.6703 2.2048 1.3950 2.2017 2.0512 1.6226 1.4737 1.7531 1.7768 1.4355 2.7655 1.4439 1.4768 1.4730 1.5194 3.0605 8.4232 8.9934 27.3698 5.8270 5.7918 5.7869 5.8221 5.8108 6.1706 6.1832 6.2210 6.2314 6.0101 6.5086 6.4560 6.4775 6.5381 6.5911 6.6613 0.3931 2.3407 5.8141 0.3043 1.4626 2.3713 1.2607 3.9759 0.0032 1.1195 0.3312 0.0010 5.1853 0.0192 1.0989 0.8638 9.2885 10.8450 6.4075 0.3209 2.3229 4.6935 37.4563 39.9297 39.3153 0.8858 1.1926 0.0543 15.8189 69.4044 1.1617 4.9480 33.9286 4.0399 3.1087 1.8485 19.8336 0.0749 0.0399 52.6083 65.4802 6.8166 0.1056 3.1452 9.3373 26.7222 0.1094 0.0022 111.6371 8.5146 1.0336 2.4478 49.0125 15.8645 5.6482 3.0058 43.5853 1.6109 0.0458 2.9440 6.1026 0.0116 2.2564 0.1188 19.4444 5.5806 0.1666 6.6180 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