Gaussian 16 12-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 55 55 81 81 771 (5D, 7F) 6-311+G(2d,p) RmPW1PW91 6-311+G(2d,p) SP # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=chloroform) 256.21339999999987 0 1 AuxInfo=1/0/N:1;2;4;8;11;12;16;20;23;26;29;30;31;34;37;38;41;44;47;50;54;3;5;6;7;9;10;13;14;15;17;18;19;21;22;24;25;27;28;32;33;35;36;39;40;42;43;45;46;48;49;51;52;53;55/rA:55nC0C0H0C0H0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4371,-.1904,.4623;-4.8507,-.4427,-.0255;-5.1836,-1.4746,.1088;-3.4412,-.4542,1.99;-2.4473,-.3386,2.4306;-4.1163,.2457,2.494;-3.7843,-1.4724,2.2069;-5.7068,.4306,-.5671;-6.7031,.1204,-.8699;-5.4556,1.475,-.7279;3.341,-.3326,.3856;4.3562,-1.3504,-.1754;4.0938,-2.3789,.0912;4.42,-1.2867,-1.2644;5.3493,-1.1474,.242;3.2688,-.5429,1.9165;3.0325,-1.5803,2.1693;4.2452,-.3157,2.3596;2.5312,.0957,2.4082;3.8832,1.0911,.092;4.1116,1.1766,-.9805;4.8435,1.2141,.6086;2.918,2.2127,.4879;3.3415,3.185,.2081;2.7918,2.2319,1.5781;1.5504,2.024,-.1787;1.6573,2.1671,-1.2635;.8676,2.8111,.1537;1.9291,-.502,-.3212;.9461,.6371,.1246;1.3241,-1.8924,-.0657;1.9736,-2.6443,-.5236;1.3154,-2.0844,1.0121;-.1079,-2.0389,-.589;-.4878,-3.0338,-.3228;-.1237,-1.9784,-1.6828;-1.0073,-.9626,.0246;-1.4497,1.4615,.4155;-1.2074,2.4943,.1419;-1.2365,1.3701,1.4891;-2.9525,1.2454,.1651;-3.5253,1.9587,.7711;-3.1757,1.4863,-.8802;-2.4979,-1.2007,-.2572;-2.6842,-1.1551,-1.3373;-2.7626,-2.2202,.0552;-.5379,.4711,-.3625;.8879,.5561,1.2183;-.8697,-1.0388,1.1145;-.6832,.7433,-1.8779;-.0339,.0986,-2.4692;-1.7102,.5928,-2.2179;-.4228,1.7825,-2.105;2.1265,-.4715,-1.7564;2.3868,.4172,-2.0284; g16 /share/apps/g16/l1.exe "/scratch/Gau-3901345.inp" -scrdir="/scratch/" mem=8GB nprocshared=4 # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=chloroform) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,72=7,74=-7/1,2,3,8 4//1 5/5=2,38=5,53=7/2 8/6=1,10=90,11=11/1 10/13=100,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 Title Stoichiometry C20H34O Framework group C1[X(C20H34O)] Deg. of freedom 159 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 813 A 771 A 1154 813 1934.5300553639 55 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:1;2;4;8;11;12;16;20;23;26;29;30;31;34;37;38;41;44;47;50;54;3;5;6;7;9;10;13;14;15;17;18;19;21;22;24;25;27;28;32;33;35;36;39;40;42;43;45;46;48;49;51;52;53;55/rA:55nC0C0H0C0H0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4371,-.1904,.4623;-4.8507,-.4427,-.0255;-5.1836,-1.4746,.1088;-3.4412,-.4542,1.99;-2.4473,-.3386,2.4306;-4.1163,.2457,2.494;-3.7842,-1.4724,2.2069;-5.7068,.4306,-.5671;-6.7031,.1204,-.8699;-5.4556,1.475,-.7279;3.341,-.3326,.3856;4.3562,-1.3504,-.1754;4.0938,-2.3789,.0912;4.42,-1.2867,-1.2644;5.3493,-1.1474,.242;3.2688,-.5429,1.9165;3.0325,-1.5803,2.1693;4.2452,-.3157,2.3596;2.5312,.0957,2.4082;3.8832,1.0911,.092;4.1116,1.1766,-.9805;4.8435,1.2141,.6086;2.918,2.2127,.4879;3.3415,3.185,.2081;2.7918,2.2319,1.5781;1.5504,2.024,-.1788;1.6573,2.1671,-1.2635;.8676,2.8111,.1537;1.9291,-.5021,-.3212;.9461,.6371,.1246;1.3241,-1.8924,-.0657;1.9736,-2.6443,-.5236;1.3154,-2.0844,1.0121;-.1079,-2.0389,-.589;-.4878,-3.0338,-.3228;-.1237,-1.9783,-1.6828;-1.0073,-.9626,.0246;-1.4497,1.4615,.4155;-1.2074,2.4943,.1419;-1.2365,1.3701,1.4891;-2.9525,1.2454,.1651;-3.5253,1.9587,.7711;-3.1757,1.4863,-.8802;-2.498,-1.2007,-.2572;-2.6842,-1.1551,-1.3373;-2.7626,-2.2202,.0552;-.5379,.4711,-.3625;.8879,.5561,1.2183;-.8697,-1.0388,1.1145;-.6832,.7433,-1.8779;-.0339,.0986,-2.4692;-1.7102,.5928,-2.2179;-.4228,1.7825,-2.105;2.1265,-.4715,-1.7564;2.3868,.4172,-2.0284; 0.7004723 0.1822718 0.1721663 13 -857.881801138 PT18870.500S 2025-03-12T14:07:36.000 -19.20988 -10.28968 -10.24875 -10.24582 -10.24246 -10.23586 -10.23392 -10.22767 -10.22698 -10.22578 -10.22509 -10.22320 -10.22318 -10.22310 -10.22250 -10.22025 -10.21914 -10.21869 -10.21746 -10.21122 -10.20708 -1.04526 -0.88239 -0.85868 -0.83340 -0.81055 -0.78580 -0.77101 -0.75259 -0.73780 -0.71096 -0.70076 -0.68985 -0.68593 -0.64669 -0.62773 -0.61974 -0.59120 -0.58268 -0.55769 -0.54515 -0.52495 -0.50878 -0.49328 -0.48787 -0.47888 -0.47268 -0.46512 -0.45956 -0.44820 -0.44598 -0.43693 -0.42630 -0.42311 -0.42065 -0.41347 -0.40199 -0.39530 -0.39485 -0.39215 -0.38734 -0.38520 -0.37862 -0.37053 -0.36321 -0.36156 -0.35961 -0.35281 -0.35085 -0.34198 -0.34069 -0.33407 -0.33051 -0.32587 -0.32068 -0.31041 -0.30970 -0.30347 -0.27914 -0.27098 -0.26380 -0.00056 0.00722 0.01115 0.01229 0.01450 0.02359 0.02659 0.03193 0.03515 0.03838 0.04205 0.04370 0.05002 0.05426 0.05900 0.06359 0.06473 0.06716 0.07289 0.07536 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4.54855 4.56826 4.58160 4.59159 4.61008 4.63869 4.65670 4.68374 4.69065 4.69475 4.71025 4.72497 4.94220 5.38123 5.57297 5.91849 7.00438 7.13167 7.22803 7.30373 7.46888 23.90141 23.93759 23.94767 23.99470 24.01633 24.05103 24.07365 24.09627 24.12772 24.13556 24.14985 24.16009 24.17043 24.18407 24.20392 24.22346 24.24097 24.25901 24.27492 24.31994 50.27144 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 44 45 46 47 48 49 50 51 52 53 54 55 C C H C H H H C H H C C H H H C H H H C H H C H H C H H C C C H H C H H C C H H C H H C H H C H H C H H H O H 1.552714 -0.280052 0.116940 -0.791683 0.168118 0.162910 0.167171 -0.280226 0.129694 0.133564 0.524875 -0.626481 0.160466 0.193148 0.161911 -0.734037 0.164285 0.162284 0.166969 -0.339809 0.148318 0.147303 -0.711407 0.152548 0.155029 -0.319349 0.149568 0.151325 0.399129 0.445216 -0.513956 0.168749 0.155636 -0.748618 0.143807 0.162773 0.076632 -0.583041 0.154766 0.173127 -1.166207 0.163329 0.164802 -0.532733 0.156837 0.147207 0.482476 0.114006 0.108934 -0.807548 0.193731 0.162615 0.175902 -0.427517 0.243849 -0.00000 0.8271 1.3118 1.4650 2.1334 -137.7883 -131.2656 -136.9357 4.5428 1.7990 -4.1711 -2.4585 4.0643 -1.6058 4.5428 1.7990 -4.1711 37.7190 -1.3390 -3.1479 -1.6795 7.6530 -3.1939 10.3396 8.2262 -0.7695 -4.9945 -7356.8562 -1459.7242 -1023.3657 73.3831 75.0039 3.7769 -9.8541 -28.4834 -7.0398 -1434.4667 -1415.0547 -416.8909 -35.1095 -10.2859 15.6217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CPU-6-90 ASR04 2025-03-12T00:00:00.000 0 Title 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-857.8818011 RMSD=6.117e-09 Dipole=0.3253983,0.5161208,0.5763712 Quadrupole=-1.8278008,3.0216994,-1.1938986,3.3774657,1.3375214,-3.1011132 PG=C01 [X(C20H34O1)] 0 -3.437075 -0.190387 0.462288 0 -4.850749 -0.442687 -0.025458 0 -5.183622 -1.474639 0.108768 0 -3.441209 -0.454184 1.990012 0 -2.447287 -0.33858 2.430567 0 -4.116321 0.245742 2.493961 0 -3.784247 -1.472408 2.206869 0 -5.706756 0.430599 -0.56713 0 -6.703146 0.120382 -0.869933 0 -5.455605 1.474998 -0.727891 0 3.341042 -0.332586 0.385553 0 4.356161 -1.350402 -0.175402 0 4.093829 -2.378901 0.091202 0 4.419973 -1.286652 -1.264422 0 5.349255 -1.147419 0.242029 0 3.268804 -0.542855 1.916487 0 3.032539 -1.580295 2.169266 0 4.245231 -0.315692 2.359602 0 2.531245 0.095693 2.408167 0 3.883242 1.091102 0.091977 0 4.111582 1.176561 -0.980491 0 4.843458 1.214053 0.608586 0 2.918025 2.212662 0.487912 0 3.341474 3.184983 0.208075 0 2.791767 2.231905 1.578073 0 1.550364 2.024011 -0.178753 0 1.657271 2.167113 -1.263504 0 0.867596 2.811118 0.153705 0 1.929148 -0.502051 -0.321163 0 0.946077 0.637092 0.124633 0 1.324143 -1.89245 -0.065695 0 1.973568 -2.644321 -0.523581 0 1.315433 -2.084402 1.01208 0 -0.107858 -2.038857 -0.589016 0 -0.487753 -3.033762 -0.322833 0 -0.123701 -1.978348 -1.682836 0 -1.007339 -0.962589 0.024604 0 -1.449662 1.461518 0.415529 0 -1.207364 2.494252 0.141936 0 -1.236519 1.370135 1.489133 0 -2.952457 1.245413 0.16513 0 -3.52529 1.958711 0.771144 0 -3.175651 1.486289 -0.880244 0 -2.497954 -1.200726 -0.257232 0 -2.684199 -1.15515 -1.337339 0 -2.762627 -2.220189 0.055195 0 -0.537909 0.471132 -0.362461 0 0.887857 0.556124 1.218297 0 -0.869739 -1.038771 1.114522 0 -0.68324 0.743328 -1.877905 0 -0.033888 0.098634 -2.469194 0 -1.710214 0.592835 -2.217935 0 -0.422817 1.782506 -2.10498 0 2.126539 -0.471526 -1.756377 0 2.386814 0.417213 -2.028431