Gaussian 16 17-Jul-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 43 43 312 (5D, 7F) 6-311G(d,p) 84 C1[X(C10H19O)] RmPW1PW91 6-311G(d,p) SP # mpw1pw91/6-311g(d,p) pop=(savenbos,nboread) 136.1064 1 1 AuxInfo=1/0/N:15,19,23,14,10,3,7,13,1,6,27/E:(2,3)/CRV:4.3,8.3,11.3/rA:30nCHCHHCCHHCHHC3C3CHHHCHHHCHHHO3HHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s13;s15;s15;s15;s6;s19;s19;s19;s6;s23;s23;s23;s6;s27;s14;s27;/rC:1.1498,.5423,.0971;2.1789,.8837,.2467;.873,.4807,-1.412;1.236,1.4027,-1.8769;1.4336,-.3206,-1.8993;1.1335,-.8444,.771;.2136,1.5924,.7098;.4176,1.7395,1.771;.4542,2.5417,.2249;-1.2688,1.2886,.491;-1.6588,.6071,1.2583;-1.8548,2.2041,.6147;-1.5824,.7086,-.8623;-.5997,.3274,-1.7042;-3.0291,.5929,-1.2222;-3.465,1.5925,-1.3086;-3.1784,.0752,-2.1693;-3.5929,.0745,-.4416;1.0195,-.8182,2.2761;1.0372,-1.8287,2.6863;1.8748,-.2761,2.6849;.1099,-.3221,2.6094;2.2511,-1.7544,.3052;3.2002,-1.3533,.6639;2.1491,-2.7542,.7357;2.314,-1.834,-.7802;-.1923,-1.5315,.2956;-.0515,-2.4447,.0111;-.8718,-.0439,-2.6888;-.6412,-.973,-.4496; /opt/g16/g16 Output=4CinoleI2_NBO.log nprocshared=8 mem=16GB chk=4CinoleI2_NBO.chk # mpw1pw91/6-311g(d,p) pop=(savenbos,nboread) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1/1,7 99/5=1,9=1/99 Title Card Required 323 A 312 A 504 323 703.8533018180 30 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 0 136.1064 AuxInfo=1/0/N:15,19,23,14,10,3,7,13,1,6,27/E:(2,3)/CRV:4.3,8.3,11.3/rA:30nCHCHHCCHHCHHC3C3CHHHCHHHCHHHO3HHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s13;s15;s15;s15;s6;s19;s19;s19;s6;s23;s23;s23;s6;s27;s14;s27;/rC:1.1498,.5423,.0971;2.1789,.8837,.2467;.873,.4807,-1.412;1.236,1.4027,-1.8769;1.4336,-.3206,-1.8993;1.1335,-.8444,.771;.2136,1.5924,.7098;.4176,1.7395,1.771;.4542,2.5417,.2249;-1.2687,1.2886,.491;-1.6588,.6071,1.2583;-1.8548,2.2041,.6147;-1.5824,.7085,-.8623;-.5997,.3274,-1.7042;-3.0291,.5929,-1.2222;-3.465,1.5925,-1.3085;-3.1784,.0753,-2.1693;-3.5929,.0745,-.4416;1.0195,-.8182,2.2761;1.0371,-1.8287,2.6863;1.8748,-.2761,2.6849;.1099,-.3221,2.6094;2.251,-1.7544,.3052;3.2002,-1.3533,.6638;2.1491,-2.7542,.7357;2.314,-1.834,-.7802;-.1922,-1.5315,.2956;-.0515,-2.4447,.0111;-.8718,-.0439,-2.6888;-.6412,-.973,-.4496; 0.000000 1.094531 0.000000 1.535510 2.149206 0.000000 2.155131 2.380787 1.094592 0.000000 2.193345 2.571201 1.092624 1.734746 0.000000 1.541822 2.086624 2.566896 3.474380 2.737651 0.000000 1.534444 2.139867 2.484439 2.787859 3.457614 2.605372 0.000000 2.184290 2.481493 3.452956 3.753652 4.329764 2.861669 1.090565 0.000000 2.120858 2.392501 2.665086 2.515172 3.696528 3.496529 1.092846 1.742172 0.000000 2.561545 3.479924 2.976752 3.448741 3.950424 3.224766 1.528884 2.164556 2.147048 0.000000 3.039826 3.978381 3.681837 4.340754 4.515938 3.184538 2.185744 2.420044 3.045593 1.097865 0.000000 3.472292 4.260195 3.810222 4.050046 4.848423 4.271717 2.159031 2.591637 2.365904 1.093956 1.732915 0.000000 2.900526 3.925303 2.526460 3.074885 3.351254 3.529220 2.545238 3.463647 2.947990 1.505420 2.124342 2.119454 0.000000 2.520253 3.440357 1.509155 2.134448 2.142911 3.240930 2.844137 3.886624 3.120217 2.488138 3.158556 3.236434 1.349076 0.000000 4.382521 5.419015 3.908308 4.390428 4.605294 4.833839 3.904728 4.706775 4.245724 2.553069 2.833870 2.710927 1.495286 2.491006 0.000000 4.937162 5.897055 4.479406 4.739075 5.292022 5.604432 4.195967 4.957820 4.314324 2.855615 3.289721 2.581806 2.127162 3.157127 1.093967 0.000000 4.907954 5.932223 4.141425 4.618943 4.636808 5.299387 4.700704 5.588092 5.001209 3.492351 3.786892 3.746257 2.157911 2.632431 1.089617 1.767822 0.000000 4.796047 5.868736 4.588069 5.209835 5.248480 4.965255 4.256650 4.873584 4.786522 2.783083 2.629468 2.944780 2.149626 3.258456 1.093523 1.752757 1.776725 0.000000 2.572128 2.891196 3.912868 4.714541 4.225295 1.509687 2.985613 2.675714 3.976978 3.586308 3.200141 4.489580 4.353226 4.447178 5.533624 6.226787 6.179218 5.427491 0.000000 3.512508 3.822552 4.706983 5.595000 4.843454 2.155571 4.035876 3.735435 5.049616 4.455764 3.903861 5.377524 5.088390 5.157942 6.137962 6.923353 6.706152 5.902819 1.090665 0.000000 2.809307 2.717070 4.284992 4.902743 4.605646 2.129775 3.186239 2.649810 4.001253 4.140506 3.911766 4.934299 5.050236 5.074674 6.330070 6.924888 7.015878 6.308297 1.092069 1.764161 0.000000 2.853059 3.364069 4.171087 4.936578 4.698984 2.168063 2.698957 2.246732 3.742431 2.997057 2.411826 3.770955 3.997282 4.419558 5.036992 5.638769 5.814326 4.814176 1.088461 1.770757 1.767209 0.000000 2.555564 2.639748 3.137464 3.969850 2.753937 1.514563 3.939030 4.209197 4.657479 4.656577 4.666033 5.711676 4.703702 4.061842 5.976883 6.817626 6.240991 6.168844 2.505477 2.673652 2.826663 3.456208 0.000000 2.849298 2.494214 3.617812 4.231917 3.279812 2.131110 4.195091 4.305085 4.785836 5.194333 5.273154 6.181421 5.427125 4.782421 6.793324 7.549408 7.124187 7.029008 2.764223 2.999165 2.646075 3.794557 1.091062 0.000000 3.503256 3.670679 4.087192 4.993900 3.657510 2.163277 4.758067 4.925731 5.583912 5.299593 5.105986 6.374142 5.335537 4.796336 6.469146 7.388569 6.695270 6.508306 2.719686 2.428545 3.164765 3.685685 1.093221 1.752838 0.000000 2.787811 2.908398 2.798885 3.583523 2.078020 2.186066 4.286255 4.782749 4.859676 4.919665 5.088950 5.969135 4.653342 3.743683 5.885090 6.739270 5.978417 6.216808 3.471068 3.694132 3.824536 4.316627 1.090140 1.761161 1.780892 0.000000 2.478104 3.384943 2.845948 3.920391 2.987866 1.567057 3.177257 3.639794 4.124854 3.024943 2.766066 4.101267 2.879430 2.760598 3.855469 4.800424 4.192211 3.832410 2.428903 2.704625 3.399689 2.628213 2.453458 3.417024 2.677758 2.744094 0.000000 3.220677 4.013558 3.382020 4.474987 3.219855 2.131346 4.105698 4.563432 5.016634 3.956013 3.667746 5.022692 3.612440 3.305713 4.428811 5.449144 4.569694 4.369570 2.987103 2.953146 3.945018 3.358948 2.421744 3.491562 2.337388 2.568033 0.966805 0.000000 3.491629 4.334051 2.224749 2.682287 2.452460 4.078188 3.924992 4.973131 4.115025 3.470479 4.077038 4.114875 2.099345 1.086820 2.685217 3.362703 2.367367 3.531013 5.369032 5.976650 6.039413 5.395476 4.652094 5.434662 5.310171 4.122684 3.403112 3.704905 0.000000 2.408899 3.447513 2.309171 3.347467 2.613863 2.157768 2.942156 3.661945 3.742833 2.528580 2.539501 3.563618 1.970756 1.807486 2.958220 3.910730 3.239380 3.132065 3.195547 3.658234 4.079421 3.216384 3.089595 4.017578 3.516125 3.095799 1.033824 1.651040 2.435225 0.000000 C10H19O(1+) 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 0 136.1064 AuxInfo=1/0/N:15,19,23,14,10,3,7,13,1,6,27/E:(2,3)/CRV:4.3,8.3,11.3/rA:30nCHCHHCCHHCHHC3C3CHHHCHHHCHHHO3HHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s13;s15;s15;s15;s6;s19;s19;s19;s6;s23;s23;s23;s6;s27;s14;s27;/rC:-.7097,.0545,1.0538;-1.4447,.0991,1.8636;.1289,-1.2199,1.2286;.436,-1.3012,2.2761;-.4535,-2.1237,1.0344;-1.5819,.0337,-.2174;.2248,1.2626,1.2017;-.3276,2.2022,1.1659;.6495,1.2039,2.2069;1.3659,1.2782,.1842;1.0545,1.7341,-.7647;2.173,1.9222,.5455;1.9439,-.0804,-.1095;1.3584,-1.2042,.3537;3.1979,-.1129,-.9232;4.0118,.3514,-.3586;3.4985,-1.129,-1.1773;3.0893,.4661,-1.8445;-2.1233,1.3785,-.6387;-2.7477,1.2864,-1.5282;-2.7445,1.7763,.1666;-1.329,2.0943,-.8425;-2.663,-1.0266,-.1898;-3.3981,-.7559,.5697;-3.1964,-1.0691,-1.1431;-2.2834,-2.0187,.0553;-.6206,-.3779,-1.3846;-1.0041,-1.0588,-1.9539;1.8357,-2.1602,.1553;.2952,-.6768,-1.0096; 1.7824961 0.8154595 0.7835379 12 -467.483665931 PT462.600S 2024-07-17T23:30:56.000 -19.48757 -10.49315 -10.40605 -10.40484 -10.39028 -10.38818 -10.38731 -10.37919 -10.37818 -10.37491 -10.35716 -1.31799 -1.04037 -1.00545 -0.93987 -0.92409 -0.88347 -0.85441 -0.82643 -0.79807 -0.78445 -0.76158 -0.69878 -0.65808 -0.65383 -0.64298 -0.62126 -0.60779 -0.59995 -0.58169 -0.57500 -0.56504 -0.55836 -0.55472 -0.55317 -0.54274 -0.52973 -0.52526 -0.51768 -0.48920 -0.47961 -0.47054 -0.41575 -0.14868 -0.13431 -0.09869 -0.07823 -0.06573 -0.05818 -0.04879 -0.03872 -0.02834 -0.02324 -0.00905 -0.00763 -0.00094 0.00263 0.01180 0.01822 0.02051 0.02355 0.03597 0.03810 0.04880 0.05651 0.06659 0.07091 0.08103 0.09288 0.10590 0.11334 0.12052 0.13539 0.15955 0.16787 0.17025 0.17555 0.20965 0.21852 0.22245 0.23514 0.24047 0.26860 0.27695 0.28053 0.29292 0.30346 0.30821 0.32100 0.33634 0.36268 0.37579 0.38157 0.39667 0.40201 0.41736 0.42035 0.42516 0.43274 0.44117 0.44305 0.45313 0.45941 0.46582 0.47261 0.47631 0.47831 0.48540 0.49176 0.49295 0.50223 0.50877 0.51591 0.51736 0.53778 0.54140 0.54927 0.56176 0.57496 0.58475 0.61439 0.62363 0.67345 0.69008 0.70843 0.73531 0.75680 0.76341 0.78933 0.81346 0.85036 0.87050 0.89322 0.90711 0.92050 0.95413 0.96863 0.97804 1.00666 1.01488 1.05818 1.09616 1.12051 1.14846 1.17301 1.20371 1.21684 1.22270 1.23820 1.25361 1.26811 1.27745 1.29176 1.29915 1.31079 1.31448 1.32637 1.33234 1.34250 1.34578 1.36387 1.37771 1.38311 1.39698 1.40575 1.41275 1.42471 1.44235 1.44847 1.45293 1.47270 1.48995 1.49307 1.50823 1.51564 1.52817 1.54202 1.55048 1.56281 1.56758 1.58715 1.60439 1.60831 1.61378 1.62108 1.64050 1.65290 1.66390 1.67055 1.68247 1.69483 1.70602 1.71528 1.73289 1.75380 1.76656 1.80088 1.80560 1.81737 1.84614 1.84892 1.85775 1.86460 1.91911 1.93565 1.94926 1.96783 1.98523 1.99365 2.01441 2.03660 2.05545 2.06137 2.09008 2.11815 2.12722 2.16317 2.16531 2.17504 2.19232 2.20081 2.22313 2.24107 2.24785 2.25198 2.26763 2.30155 2.31019 2.31867 2.32747 2.35240 2.36202 2.36785 2.38376 2.38632 2.39199 2.40522 2.42760 2.43779 2.44796 2.46082 2.47920 2.48277 2.49557 2.51199 2.52777 2.53639 2.55281 2.58596 2.58973 2.61620 2.63241 2.66302 2.67964 2.69587 2.72839 2.73474 2.74890 2.76016 2.78424 2.81046 2.84084 2.86575 2.87154 2.90491 2.91863 2.96210 2.96794 3.01751 3.04950 3.12010 3.12350 3.13618 3.17348 3.28245 3.30583 3.42914 3.44953 3.59580 3.62462 3.64331 3.65663 3.68012 3.69230 3.69606 3.71464 3.71881 3.73787 3.74750 3.77950 3.92194 3.95878 4.08198 4.10775 4.14775 4.19366 4.27004 4.38553 4.83953 5.28817 5.44569 23.61471 23.65115 23.76681 23.82247 23.83856 23.88703 23.89896 23.90013 23.91597 24.14111 49.78262 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 C H C H H C C H H C H H C C C H H H C H H H C H H H O H H H -0.280509 0.193572 -0.163646 0.195873 0.156209 -0.126676 -0.227899 0.167389 0.177412 -0.234465 0.160365 0.186233 -0.166645 -0.250645 -0.260409 0.170843 0.144499 0.147489 -0.214076 0.153841 0.171457 0.162691 -0.275612 0.181040 0.159061 0.156582 -0.313594 0.339705 0.152071 0.337843 1.00000 -2.0763 -1.4240 -1.7517 3.0671 -46.8019 -58.2600 -57.9959 1.6846 1.2255 3.3879 7.5507 -3.9074 -3.6433 1.6846 1.2255 3.3879 -8.7271 -4.9475 -12.5628 -3.3375 -0.3727 -12.0534 -9.2112 -7.7939 -4.9821 -1.9436 -1258.0862 -488.7985 -371.9148 11.5027 -7.9244 -3.5911 7.7839 19.1806 17.2493 -296.8939 -284.3380 -142.4738 10.5560 6.6295 9.2327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-G7 ABHAY 2024-07-17T00:00:00.000 0 Title Card Required 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-467.4836659 RMSD=6.554e-09 Dipole=0.3902978,-1.1412695,0.0355822 Quadrupole=1.5340459,1.6349978,-3.1690437,-3.5723363,3.4614201,-0.3329486 PG=C01 [X(C10H19O1)] 0 1.149785 0.542266 0.097125 0 2.178891 0.883681 0.24671 0 0.872955 0.480691 -1.411969 0 1.236001 1.402741 -1.876891 0 1.43359 -0.32057 -1.899305 0 1.133508 -0.844424 0.77095 0 0.213608 1.592378 0.709788 0 0.41762 1.739498 1.770951 0 0.454248 2.54175 0.22492 0 -1.268745 1.288635 0.491029 0 -1.658782 0.607093 1.258284 0 -1.854772 2.204072 0.614668 0 -1.582427 0.708546 -0.86226 0 -0.599672 0.327397 -1.704237 0 -3.02913 0.592875 -1.222192 0 -3.465042 1.592519 -1.308547 0 -3.178395 0.075252 -2.16932 0 -3.592899 0.074543 -0.441623 0 1.01954 -0.818228 2.276101 0 1.037146 -1.828674 2.68627 0 1.87485 -0.276091 2.684938 0 0.109857 -0.322088 2.609373 0 2.251046 -1.754432 0.30523 0 3.2002 -1.353288 0.663847 0 2.149092 -2.754165 0.735662 0 2.313993 -1.834045 -0.780175 0 -0.192245 -1.531513 0.295603 0 -0.051523 -2.444743 0.011138 0 -0.871791 -0.043895 -2.688753 0 -0.641232 -0.973041 -0.44959