Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 41 41 537 (5D, 7F) def2TZVPP 69 C1[X(C10H14O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 136.1064 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0908,.8236,-.8418;-1.4326,-.4781,-.3738;-1.5156,1.7089,-.5228;-2.209,.8615,-1.9325;-1.639,-.6622,1.0995;-1.3324,.2055,1.7077;-1.273,-1.609,1.5069;-1.2837,-1.3292,-1.037;-2.9761,-.7041,.504;-3.4187,.6133,-.0895;-3.6787,1.3928,.6495;-4.2729,.4939,-.7696;-3.5658,-1.6228,.4754;.6118,.0005,-.4401;1.3573,-1.1323,-.4025;1.0886,1.2001,-.0132;.9778,-2.1579,-.3921;2.3546,1.0643,.8031;.7798,2.1678,-.4192;3.2959,.161,-.0082;2.1617,.6072,1.7891;2.8562,2.0274,.979;4.1996,-.1018,.5617;3.6073,.6865,-.9276;2.7054,-1.0809,-.3867; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_776_E-TS-housan-cyclohexadiene-O-1-fo_tight_redo_stableSP/Gau-95461.inp" -scrdir="/fast/scratch/foo/job_776_E-TS-housan-cyclohexadiene-O-1-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 1 0 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 606 A 537 A 799 606 602.6178937236 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0165662789 0 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:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0908,.8236,-.8418;-1.4326,-.4781,-.3738;-1.5156,1.7089,-.5228;-2.209,.8615,-1.9325;-1.639,-.6622,1.0995;-1.3324,.2055,1.7077;-1.273,-1.609,1.5069;-1.2837,-1.3292,-1.037;-2.9761,-.7041,.504;-3.4187,.6134,-.0895;-3.6787,1.3928,.6495;-4.2729,.4939,-.7696;-3.5658,-1.6229,.4754;.6118,.0005,-.4401;1.3572,-1.1323,-.4025;1.0886,1.2001,-.0132;.9778,-2.1579,-.3921;2.3546,1.0643,.8031;.7798,2.1678,-.4192;3.2959,.161,-.0082;2.1617,.6072,1.7891;2.8562,2.0274,.979;4.1996,-.1018,.5617;3.6073,.6865,-.9276;2.7054,-1.0809,-.3867; 0.000000 1.531875 0.000000 1.102908 2.193600 0.000000 1.097690 2.197005 1.784989 0.000000 2.486100 1.499026 2.875625 3.440893 0.000000 2.730825 2.193149 2.696080 3.801292 1.103082 0.000000 3.478948 2.200345 3.897050 4.336944 1.093765 1.826553 0.000000 2.307375 1.089238 3.089982 2.541097 2.266240 3.145015 2.559306 0.000000 2.220135 1.789943 3.001675 2.996010 1.464354 2.231141 2.173748 2.372705 0.000000 1.540603 2.283962 2.238251 2.218402 2.491674 2.783711 3.477302 3.037998 1.511276 0.000000 2.251581 3.097131 2.480622 3.018111 2.930228 2.834548 3.941254 3.998713 2.216277 1.105134 0.000000 2.208017 3.027940 3.023207 2.397256 3.430423 3.855724 4.313248 3.511468 2.176932 1.098352 1.781818 0.000000 3.145792 2.565582 4.037382 3.716299 2.241701 3.138411 2.514223 2.753532 1.092098 2.311157 3.022764 2.555514 0.000000 2.853549 2.100735 2.729633 3.305343 2.806354 2.904339 3.151845 2.391058 3.776352 4.091848 4.640498 4.920547 4.574511 0.000000 3.988450 2.865707 4.042283 4.362862 3.384413 3.671102 3.285007 2.723208 4.447803 5.094604 5.730969 5.871768 5.024748 1.356661 0.000000 3.307060 3.050013 2.701855 3.830433 3.485069 3.132407 3.972261 3.615625 4.518291 4.545924 4.816999 5.460376 5.465450 1.359581 2.379881 0.000000 4.302058 2.938057 4.602802 4.652429 3.362945 3.915607 2.995619 2.493358 4.306932 5.205803 5.947726 5.894393 4.656545 2.189763 1.093556 3.381089 0.000000 4.746080 4.255240 4.141452 5.324571 4.360892 3.892320 4.560889 4.727764 5.624343 5.859281 6.044234 6.835360 6.509989 2.390521 2.696901 1.512494 3.702255 0.000000 3.197758 3.449275 2.343056 3.595729 4.020684 3.582722 4.710453 4.107113 4.817354 4.489112 4.649852 5.334215 5.835566 2.173877 3.350332 1.093939 4.330316 2.278558 0.000000 5.490945 4.785499 5.080452 5.873467 5.124220 4.936378 5.128697 4.924579 6.352068 6.730310 7.113054 7.614250 7.106300 2.723375 2.363571 2.439691 3.301245 1.536302 3.244566 0.000000 5.005222 4.333019 4.481137 5.746115 4.065963 3.518084 4.097400 4.858718 5.456013 5.888131 6.002199 6.925564 6.285210 2.782035 2.911389 2.179760 3.715554 1.103784 3.036719 2.171610 0.000000 5.407196 5.147992 4.633520 5.957600 5.239782 4.625487 5.527463 5.698234 6.457781 6.520435 6.573973 7.498893 7.404123 3.340624 3.760246 2.189452 4.788042 1.100066 2.507292 2.156744 1.776339 0.000000 6.511122 5.721716 6.092394 6.943958 5.889948 5.657785 5.754477 5.841911 7.201110 7.679402 8.019286 8.597039 7.913423 3.726413 3.173357 3.421067 3.939152 2.195890 4.219990 1.100200 2.482364 2.551927 0.000000 5.700395 5.202287 5.239556 5.905092 5.783712 5.619332 5.917218 5.291174 6.879269 7.076177 7.488149 7.884105 7.665204 3.111471 2.940504 2.728341 3.910438 2.169570 3.232289 1.103758 3.078335 2.448933 1.786058 0.000000 5.180492 4.181709 5.061379 5.505783 4.610575 4.727053 4.437606 4.049356 5.763207 6.361056 6.924562 7.163978 6.353373 2.356995 1.349221 2.820666 2.035857 2.477932 3.776612 1.426193 2.806976 3.398391 2.022453 2.056556 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0908,.8236,-.8418;-1.4326,-.4781,-.3738;-1.5156,1.7089,-.5228;-2.209,.8615,-1.9325;-1.639,-.6622,1.0995;-1.3324,.2055,1.7077;-1.273,-1.609,1.5069;-1.2837,-1.3292,-1.037;-2.9761,-.7041,.504;-3.4187,.6134,-.0895;-3.6787,1.3928,.6495;-4.2729,.4939,-.7696;-3.5658,-1.6229,.4754;.6118,.0005,-.4401;1.3572,-1.1323,-.4025;1.0886,1.2001,-.0132;.9778,-2.1579,-.3921;2.3546,1.0643,.8031;.7798,2.1678,-.4192;3.2959,.161,-.0082;2.1617,.6072,1.7891;2.8562,2.0274,.979;4.1996,-.1018,.5617;3.6073,.6865,-.9276;2.7054,-1.0809,-.3867; 2.8293384 0.5791520 0.5420589 -19.28041 -10.33686 -10.33418 -10.31004 -10.29970 -10.29267 -10.28962 -10.28373 -10.28353 -10.27384 -10.27218 -1.16783 -0.98325 -0.89797 -0.86106 -0.82713 -0.76681 -0.73021 -0.71788 -0.67192 -0.63197 -0.61213 -0.60123 -0.58305 -0.55567 -0.53771 -0.52725 -0.51695 -0.50242 -0.47871 -0.46935 -0.46527 -0.45774 -0.42746 -0.42400 -0.41712 -0.39811 -0.39357 -0.34580 -0.31318 -0.23829 0.00834 0.11002 0.12002 0.12590 0.13505 0.14272 0.15370 0.16093 0.16754 0.17329 0.17676 0.17982 0.18427 0.18656 0.20598 0.21001 0.21794 0.23101 0.23880 0.24290 0.24958 0.26626 0.27122 0.27599 0.28873 0.29371 0.29989 0.30396 0.31321 0.31573 0.33156 0.33980 0.35454 0.36833 0.36945 0.37811 0.38394 0.40040 0.40568 0.41009 0.42290 0.44645 0.44762 0.45321 0.46138 0.46436 0.46677 0.47550 0.47956 0.48398 0.49410 0.50001 0.50355 0.50712 0.50721 0.50977 0.52167 0.52583 0.53053 0.53297 0.53981 0.54915 0.55674 0.56938 0.56962 0.57378 0.58331 0.59273 0.60484 0.61047 0.62387 0.63579 0.64691 0.67329 0.68545 0.69227 0.70648 0.71171 0.71705 0.73905 0.75241 0.78396 0.79531 0.79966 0.82099 0.82567 0.83697 0.84715 0.86455 0.86799 0.89877 0.91057 0.91243 0.92295 0.93030 0.93937 0.96202 0.96435 0.96813 0.97535 0.98638 0.99996 1.00466 1.00642 1.01879 1.03683 1.04871 1.05062 1.06793 1.08343 1.09415 1.10175 1.10740 1.10915 1.12084 1.13131 1.13684 1.14494 1.15149 1.16885 1.17168 1.17778 1.19260 1.20237 1.21292 1.21841 1.22870 1.23961 1.24851 1.26623 1.26726 1.28674 1.29591 1.30128 1.31503 1.32254 1.33150 1.34785 1.35406 1.36876 1.37126 1.38940 1.39488 1.40777 1.41824 1.41890 1.42870 1.43776 1.45028 1.45978 1.46696 1.48343 1.49537 1.49871 1.50848 1.52071 1.52906 1.53693 1.54597 1.55829 1.56120 1.56441 1.58081 1.60209 1.60726 1.61596 1.62064 1.62866 1.63692 1.65524 1.66518 1.67865 1.68682 1.69942 1.71428 1.73120 1.74791 1.75912 1.77004 1.78076 1.78615 1.81264 1.82595 1.85440 1.86783 1.88029 1.91011 1.92434 1.95255 1.96757 1.99845 2.00990 2.03020 2.03684 2.05643 2.08731 2.09312 2.12659 2.14414 2.17111 2.20729 2.22660 2.25045 2.26136 2.27440 2.28770 2.30367 2.33638 2.35960 2.38058 2.42217 2.42898 2.45513 2.47104 2.48293 2.51637 2.52631 2.55703 2.57806 2.59242 2.60729 2.61524 2.64095 2.65559 2.66860 2.67914 2.69235 2.69840 2.70323 2.71165 2.72132 2.74067 2.74503 2.76556 2.77429 2.79148 2.81058 2.83539 2.84475 2.86152 2.87029 2.87576 2.87998 2.89412 2.89594 2.91789 2.92157 2.93678 2.95163 2.96112 2.96575 2.96807 2.97573 2.99008 3.02485 3.03090 3.03845 3.06550 3.07749 3.08534 3.10571 3.11554 3.11765 3.13056 3.13791 3.14461 3.15369 3.16566 3.17033 3.17772 3.18753 3.21219 3.21826 3.22671 3.23509 3.24610 3.25144 3.26471 3.26886 3.28269 3.29108 3.29273 3.30800 3.31743 3.32196 3.32851 3.34682 3.35861 3.36643 3.37319 3.38156 3.39478 3.40615 3.41227 3.42077 3.42539 3.44897 3.45915 3.46998 3.48969 3.49384 3.49792 3.50590 3.52070 3.53268 3.53986 3.54968 3.56916 3.57391 3.58971 3.60030 3.61493 3.62188 3.64061 3.65037 3.66004 3.66943 3.68175 3.69160 3.70982 3.71945 3.73313 3.73789 3.73969 3.74947 3.76228 3.76488 3.78461 3.80303 3.81142 3.82026 3.82283 3.84001 3.85619 3.86296 3.88075 3.89645 3.90252 3.91646 3.92086 3.93261 3.94257 3.95928 3.96959 3.97317 3.98647 4.00071 4.00210 4.01115 4.02399 4.02969 4.04024 4.05811 4.07951 4.08746 4.10320 4.10673 4.11525 4.12523 4.14199 4.14859 4.15445 4.16620 4.17509 4.18051 4.19180 4.20314 4.20808 4.22602 4.23480 4.24506 4.25324 4.26543 4.27915 4.29366 4.29513 4.30423 4.32553 4.34664 4.36561 4.36838 4.37693 4.38214 4.40374 4.41356 4.43220 4.43801 4.45135 4.46192 4.46961 4.48126 4.49909 4.52473 4.53895 4.55054 4.56687 4.58715 4.60156 4.61575 4.63606 4.63829 4.66866 4.68608 4.70392 4.71528 4.72222 4.74327 4.74838 4.75604 4.77365 4.78748 4.79388 4.81607 4.82777 4.83866 4.86523 4.89762 4.90514 4.91885 4.92947 4.93932 4.95608 4.96169 4.96962 4.98262 5.01369 5.02551 5.03901 5.05575 5.08011 5.09149 5.11109 5.12212 5.12773 5.14060 5.16723 5.18597 5.18947 5.23580 5.24024 5.25620 5.27651 5.31951 5.35131 5.35552 5.36148 5.37864 5.39341 5.42945 5.44019 5.45754 5.47830 5.50387 5.51816 5.52089 5.53811 5.56247 5.58120 5.59817 5.61341 5.61664 5.63047 5.63799 5.67760 5.69161 5.69739 5.73725 5.76255 5.76882 5.78453 5.80391 5.81686 5.90303 5.94888 5.97755 6.03621 6.14064 6.17713 6.53822 6.69639 6.84607 6.91479 7.10722 7.32455 7.49430 22.77465 23.09771 23.18571 23.28429 23.39672 23.44667 23.48521 23.58029 23.62345 23.65443 44.34893 -19.28172 -10.33784 -10.33723 -10.31125 -10.29527 -10.29254 -10.28893 -10.28402 -10.28313 -10.27678 -10.26689 -1.17131 -0.97873 -0.89971 -0.86251 -0.82589 -0.76385 -0.72879 -0.72591 -0.66854 -0.62895 -0.61537 -0.59935 -0.58435 -0.55809 -0.53604 -0.52610 -0.51534 -0.50453 -0.47682 -0.46930 -0.46829 -0.45756 -0.43424 -0.42376 -0.41459 -0.39811 -0.39426 -0.33729 -0.31338 -0.23532 0.00584 0.11004 0.11902 0.12981 0.13407 0.14014 0.15433 0.16128 0.16658 0.17494 0.17687 0.18068 0.18412 0.18646 0.20635 0.21003 0.21732 0.23177 0.23829 0.24239 0.24970 0.26663 0.27140 0.27586 0.28909 0.29381 0.30065 0.30495 0.31375 0.31516 0.33204 0.34090 0.35368 0.36818 0.37009 0.37817 0.38395 0.40127 0.40458 0.40909 0.42238 0.44562 0.44795 0.45448 0.46311 0.46464 0.46648 0.47647 0.48003 0.48446 0.49448 0.50043 0.50347 0.50694 0.50775 0.50883 0.52180 0.52601 0.53089 0.53272 0.53971 0.54954 0.55648 0.56979 0.57183 0.57338 0.58384 0.59180 0.60557 0.61148 0.62335 0.63734 0.64690 0.67327 0.68564 0.69240 0.70693 0.71163 0.71704 0.73999 0.75288 0.78340 0.79610 0.79925 0.82083 0.82615 0.83758 0.84692 0.86491 0.86784 0.89902 0.91078 0.91137 0.92304 0.93032 0.94031 0.96246 0.96388 0.96841 0.97644 0.98689 0.99953 1.00532 1.00679 1.02023 1.03650 1.04985 1.05068 1.06646 1.08301 1.09304 1.10098 1.10781 1.10978 1.12039 1.13166 1.13710 1.14583 1.15138 1.16874 1.17265 1.17841 1.19107 1.20307 1.21387 1.21847 1.22869 1.23927 1.24911 1.26571 1.26911 1.28791 1.29578 1.30073 1.31538 1.32271 1.33039 1.34889 1.35516 1.36861 1.37068 1.38956 1.39493 1.40810 1.41887 1.41933 1.42951 1.43762 1.45021 1.45795 1.46760 1.48392 1.49587 1.49853 1.50887 1.52195 1.52797 1.53673 1.54548 1.55852 1.56109 1.56515 1.58154 1.60337 1.60845 1.61317 1.62160 1.62898 1.63867 1.65510 1.66440 1.67747 1.68646 1.69910 1.71245 1.73169 1.74570 1.75987 1.76928 1.78077 1.78589 1.81224 1.82446 1.85336 1.86588 1.88034 1.91340 1.92453 1.95348 1.96861 1.99789 2.00792 2.02820 2.03643 2.05582 2.08824 2.08983 2.12746 2.14565 2.17167 2.20803 2.22622 2.25081 2.25990 2.27745 2.28881 2.30074 2.33723 2.35906 2.37882 2.42299 2.42916 2.45687 2.47095 2.48283 2.51580 2.52590 2.55719 2.57866 2.59416 2.60909 2.61524 2.64091 2.65635 2.66918 2.67811 2.69244 2.69819 2.70375 2.71310 2.72351 2.74031 2.74417 2.76499 2.77469 2.79205 2.80887 2.83555 2.84455 2.86177 2.86916 2.87531 2.87948 2.89579 2.89589 2.91789 2.92153 2.93831 2.95163 2.96117 2.96593 2.96803 2.97581 2.98857 3.02415 3.02970 3.03923 3.06506 3.07842 3.08357 3.10671 3.11627 3.11870 3.13034 3.13725 3.14324 3.15313 3.16569 3.17164 3.17729 3.18621 3.21258 3.21981 3.22751 3.23389 3.24457 3.25099 3.26497 3.26925 3.28178 3.29085 3.29269 3.30828 3.31778 3.32224 3.32833 3.34402 3.35683 3.36730 3.37155 3.38273 3.39367 3.40502 3.41238 3.42390 3.42416 3.44797 3.46153 3.47336 3.48803 3.49656 3.49834 3.50786 3.52081 3.53162 3.54024 3.55065 3.57087 3.57393 3.59088 3.59972 3.61450 3.62233 3.64321 3.64910 3.66129 3.67102 3.68189 3.69247 3.71091 3.71991 3.73314 3.73874 3.74098 3.74909 3.76064 3.76463 3.78634 3.80480 3.81303 3.82062 3.82376 3.84029 3.85554 3.86273 3.88189 3.89629 3.90308 3.91671 3.92076 3.93322 3.94373 3.95989 3.96897 3.97326 3.98718 4.00096 4.00251 4.01273 4.02412 4.03086 4.04158 4.05837 4.08055 4.08675 4.10398 4.10709 4.11649 4.12541 4.14268 4.14808 4.15622 4.16700 4.17552 4.18081 4.19227 4.20327 4.20836 4.22572 4.23543 4.24632 4.25386 4.26637 4.27935 4.29362 4.29567 4.30452 4.32644 4.34704 4.36689 4.36981 4.37720 4.38222 4.40451 4.41362 4.43200 4.43881 4.45296 4.46218 4.47049 4.48236 4.50013 4.52465 4.53949 4.55200 4.56747 4.58617 4.60194 4.61685 4.63641 4.63855 4.66917 4.68790 4.70517 4.71613 4.72301 4.74404 4.74798 4.75654 4.77454 4.78616 4.79495 4.81576 4.82639 4.83935 4.86516 4.89776 4.90511 4.91876 4.92882 4.94116 4.95605 4.96105 4.96899 4.98260 5.01438 5.02763 5.03982 5.05661 5.08027 5.09106 5.11220 5.12231 5.12801 5.14104 5.16655 5.18655 5.18909 5.23611 5.24064 5.25654 5.27750 5.31856 5.35130 5.35556 5.36122 5.37775 5.39433 5.42804 5.44034 5.45740 5.47869 5.50300 5.51709 5.52233 5.53807 5.56072 5.58141 5.59868 5.61158 5.61739 5.63014 5.63788 5.67787 5.69114 5.69810 5.73684 5.76174 5.76853 5.78490 5.80441 5.81787 5.90333 5.95000 5.97807 6.03337 6.13674 6.17402 6.53633 6.69632 6.84135 6.91017 7.10229 7.32401 7.49314 22.78123 23.10086 23.18013 23.28295 23.39770 23.44729 23.48451 23.58024 23.62273 23.65462 44.34771 1-A. -0.3441 0.1940 0.5383 0.6677 -64.3030 -65.1609 -68.6160 4.7191 3.4578 -0.5466 1.7236 0.8657 -2.5894 4.7191 3.4578 -0.5466 22.7662 -7.9155 -0.8348 0.0629 10.2678 -0.1046 3.7438 -1.3370 0.0583 -1.5792 -2211.4495 -398.4241 -260.2275 39.7047 39.7229 6.2677 0.8027 9.1308 0.0986 -456.5351 -427.5897 -113.9028 -4.7451 -1.5048 -5.6154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 602 602 602 602 602 MxSgAt= 25 MxSgA2= 25. 1 open 1 0 1 -464.284266168704 -464.378417186048 -0.094151017345 -464.430628423744 -0.052211237696 -464.508629452977 -0.078001029233 -464.513264125216 -0.004634672238 -464.515032082177 -0.001767956962 -464.515655629118 -0.000623546940 -464.516010285075 -0.000354655958 -464.516218884375 -0.000208599300 -464.516342111001 -0.000123226626 -464.516422319718 -0.000080208717 -464.516449656743 -0.000027337025 -464.516458618195 -0.000008961452 -464.516461431298 -0.000002813103 -464.516464940943 -0.000003509645 -464.516465047156 -0.000000106213 -464.516465096242 -0.000000049086 -464.516465133594 -0.000000037352 -464.516465148631 -0.000000015037 -464.516465154774 -0.000000006143 -464.516465155435 -0.000000000661 -464.516465155686 -0.000000000251 -464.516465155806 -0.000000000119 -464.516465155872 -0.000000000067 -464.516465155945 -0.000000000073 -464.516465155990 -0.000000000045 -464.516465156010 -0.000000000020 -464.516465156019 -0.000000000009 -464.516465156017 0.000000000002 -464.516465156 29 0.3998 4.618937886907e+02 -2.285024816364e+03 7.560132350730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423730290 LenY= 64423362448 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3998 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 C C H H C H H H C C H H H C C C H C H C H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 0.03393 0.05836 -0.00039 -0.00059 0.00025 0.00359 -0.00052 0.00763 0.03198 -0.01559 0.00565 0.00109 -0.00386 0.21053 -0.01554 -0.02522 0.00554 0.02593 0.00747 -0.02419 -0.00539 0.00057 -0.00316 -0.00135 -0.00663 19.07328 32.80364 -0.87351 -1.30756 0.14265 8.03401 -1.16308 17.05135 17.97803 -8.76331 12.62102 2.43914 -8.63410 118.33904 -8.73737 -14.17674 12.38389 14.57406 16.69563 -13.59592 -12.05362 1.28136 -7.05872 -3.01437 2.00946 6.80582 11.70516 -0.31169 -0.46657 0.05090 2.86674 -0.41502 6.08434 6.41501 -3.12697 4.50350 0.87035 -3.08086 42.22631 -3.11771 -5.05861 4.41888 5.20039 5.95742 -4.85136 -4.30103 0.45722 -2.51873 -1.07560 0.71703 6.36216 10.94212 -0.29137 -0.43616 0.04758 2.67986 -0.38796 5.68772 5.99683 -2.92313 4.20992 0.81361 -2.88003 39.47365 -2.91447 -4.72885 4.13082 4.86138 5.56906 -4.53511 -4.02065 0.42742 -2.35454 -1.00548 0.67029 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 -0.001983 -0.139569 -0.002531 -0.000678 -0.009041 -0.000808 -0.000031 -0.000775 -0.047221 -0.003404 -0.002266 -0.000494 -0.007128 0.269565 0.176724 -0.054718 0.016495 0.013813 0.006912 -0.004587 0.000822 -0.002581 -0.001611 -0.000167 0.218714 0.000679 0.051667 0.003959 -0.001466 -0.017777 -0.000615 -0.000779 -0.004329 -0.184908 0.004903 0.004659 0.000356 0.013943 -0.263439 0.195455 0.235071 -0.013537 -0.012407 -0.008032 -0.007101 -0.000371 0.003043 0.001497 0.000598 0.119594 0.001304 0.087902 -0.001428 0.002145 0.026818 0.001423 0.000810 0.005104 0.232129 -0.001500 -0.002393 0.000137 -0.006815 -0.006126 -0.372178 -0.180353 -0.002958 -0.001406 0.001120 0.011688 -0.000451 -0.000462 0.000114 -0.000432 -0.338308 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 0.003354 -0.069566 -0.000053 0.000530 0.005739 0.001932 -0.003054 0.002368 -0.060687 -0.002948 -0.002161 -0.003623 0.019649 0.065052 -0.011649 0.021173 -0.017349 -0.002834 0.019707 0.011090 0.002309 -0.000760 -0.000742 -0.000528 -0.037174 -0.006826 0.024562 -0.003357 -0.000742 -0.015963 0.003116 0.003012 -0.000790 -0.266779 0.002319 -0.000240 0.002006 -0.009955 0.112238 -0.017234 0.336272 -0.000111 0.017704 0.008105 0.007407 -0.002622 -0.001694 -0.002022 0.003437 0.015147 -0.015102 0.005840 -0.000220 -0.001951 -0.007647 0.001987 -0.002545 -0.003782 0.097420 0.001294 -0.000534 -0.003307 0.007529 -0.027422 0.007934 0.011919 -0.001545 -0.001848 0.016674 -0.004316 -0.000766 -0.001673 -0.000691 0.000734 0.085380 0.2122 0.6623 0.7186 0.9188 -0.3857 0.0842 -0.3329 -0.6424 0.6903 -0.0146 -0.004 0.0186 -1.963 -0.539 2.502 -0.701 -0.192 0.893 -0.655 -0.18 0.835 1 C 13 0.9465 0.307 -0.0991 -0.2945 0.9477 0.1226 0.1316 -0.0869 0.9875 -0.1647 0.074 0.0907 -22.102 9.936 12.166 -7.886 3.545 4.341 -7.372 3.314 4.058 2 C 13 0.7619 0.0195 0.6474 -0.6474 0.0525 0.7603 0.0191 0.9984 -0.0526 -0.0054 0.0014 0.004 -2.873 0.755 2.118 -1.025 0.269 0.756 -0.958 0.252 0.706 3 H 1 -0.1236 0.9173 0.3784 0.9666 0.0251 0.2549 -0.2243 -0.3973 0.8898 -0.0023 -9.0E-4 0.0032 -1.25 -0.459 1.709 -0.446 -0.164 0.61 -0.417 -0.153 0.57 4 H 1 -0.4541 0.8909 -0.0092 0.8154 0.4197 0.3986 -0.359 -0.1735 0.9171 -0.0206 -0.0139 0.0345 -2.767 -1.864 4.631 -0.987 -0.665 1.653 -0.923 -0.622 1.545 5 C 13 0.844 -0.2927 -0.4494 0.012 0.8481 -0.5298 0.5361 0.4417 0.7193 -0.0031 -0.0018 0.005 -1.673 -0.976 2.649 -0.597 -0.348 0.945 -0.558 -0.325 0.884 6 H 1 0.6858 0.726 -0.0508 -0.4244 0.4557 0.7825 0.5912 -0.5151 0.6206 -0.0035 -0.0023 0.0058 -1.86 -1.23 3.09 -0.664 -0.439 1.103 -0.621 -0.41 1.031 7 H 1 -0.3418 0.8993 0.2728 0.9166 0.255 0.3078 -0.2073 -0.3553 0.9115 -0.0064 -4.0E-4 0.0068 -3.402 -0.203 3.606 -1.214 -0.073 1.287 -1.135 -0.068 1.203 8 H 1 0.796 0.4743 0.3762 -0.3278 0.8601 -0.3908 -0.5089 0.1877 0.8401 -0.2095 -0.206 0.4155 -28.11 -27.649 55.759 -10.03 -9.866 19.896 -9.376 -9.223 18.599 9 C 13 0.8114 0.2829 -0.5115 0.511 0.0815 0.8557 -0.2838 0.9557 0.0784 -0.0059 0.0 0.0059 -0.791 0.001 0.79 -0.282 0.0 0.282 -0.264 0.0 0.263 10 C 13 0.8324 0.2655 0.4865 -0.4827 -0.0841 0.8718 -0.2723 0.9604 -0.0581 -0.0031 -0.0022 0.0053 -1.651 -1.179 2.83 -0.589 -0.421 1.01 -0.551 -0.393 0.944 11 H 1 0.5998 0.7399 0.3048 -0.6013 0.1654 0.7817 -0.528 0.6521 -0.544 -0.0039 -0.0021 0.006 -2.104 -1.123 3.227 -0.751 -0.401 1.151 -0.702 -0.375 1.076 12 H 1 0.7201 -0.4469 0.5308 -0.4791 0.2331 0.8463 0.5019 0.8637 0.0462 -0.0267 9.0E-4 0.0258 -14.225 0.477 13.747 -5.076 0.17 4.905 -4.745 0.159 4.586 13 H 1 -0.1488 0.9759 0.1599 -0.3 -0.1986 0.933 0.9423 0.0908 0.3223 -0.2778 -0.0364 0.3142 -37.285 -4.882 42.167 -13.304 -1.742 15.046 -12.437 -1.628 14.065 14 C 13 0.0311 -0.0133 0.9994 0.8969 0.4417 -0.022 -0.4412 0.897 0.0257 -0.3728 0.1714 0.2014 -50.029 23.001 27.027 -17.852 8.207 9.644 -16.688 7.672 9.015 15 C 13 -0.6391 0.0063 0.7691 -0.5971 0.6263 -0.5012 0.4849 0.7795 0.3965 -0.4597 0.2053 0.2543 -61.681 27.556 34.125 -22.009 9.833 12.177 -20.574 9.192 11.383 16 C 13 0.4136 0.9071 0.0777 -0.0503 -0.0625 0.9968 0.9091 -0.4162 0.0198 -0.0216 -0.0029 0.0244 -11.513 -1.524 13.037 -4.108 -0.544 4.652 -3.84 -0.508 4.349 17 H 1 -0.5527 -0.0439 0.8322 0.0494 0.9951 0.0853 0.8319 -0.0883 0.5479 -0.0131 -0.0127 0.0258 -1.753 -1.705 3.459 -0.626 -0.608 1.234 -0.585 -0.569 1.154 18 C 13 -0.4029 0.8263 -0.3936 -0.6393 0.0537 0.7671 0.655 0.5607 0.5066 -0.0256 -0.0045 0.0301 -13.651 -2.384 16.035 -4.871 -0.851 5.722 -4.553 -0.795 5.349 19 H 1 -0.6642 0.7018 0.2575 0.6551 0.7123 -0.2518 0.3601 -0.0015 0.9329 -0.0192 0.0046 0.0146 -2.574 0.62 1.953 -0.918 0.221 0.697 -0.858 0.207 0.651 20 C 13 0.6809 -0.4401 0.5854 -0.0516 0.7685 0.6378 0.7305 0.4645 -0.5005 -0.0029 -0.0012 0.0041 -1.561 -0.62 2.18 -0.557 -0.221 0.778 -0.521 -0.207 0.727 21 H 1 0.8258 0.2174 0.5204 -0.5638 0.2962 0.771 -0.0135 0.9301 -0.3671 -0.0038 1.0E-4 0.0037 -2.053 0.072 1.981 -0.733 0.026 0.707 -0.685 0.024 0.661 22 H 1 0.8116 0.21 0.5452 -0.5782 0.4228 0.6978 0.084 0.8815 -0.4646 -0.0032 0.0014 0.0018 -1.687 0.732 0.955 -0.602 0.261 0.341 -0.563 0.244 0.319 23 H 1 -0.6775 -0.1945 0.7093 -0.173 0.9795 0.1033 0.7148 0.0527 0.6973 -0.0039 8.0E-4 0.0031 -2.09 0.41 1.679 -0.746 0.146 0.599 -0.697 0.137 0.56 24 H 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 C C H H C H H H C C H H H C C C H C H C H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 0.03393 0.05836 -0.00039 -0.00059 0.00025 0.00359 -0.00052 0.00763 0.03198 -0.01559 0.00565 0.00109 -0.00386 0.21053 -0.01554 -0.02522 0.00554 0.02593 0.00747 -0.02419 -0.00539 0.00057 -0.00316 -0.00135 -0.00663 19.07328 32.80364 -0.87351 -1.30756 0.14265 8.03401 -1.16308 17.05135 17.97803 -8.76331 12.62102 2.43914 -8.63410 118.33904 -8.73737 -14.17674 12.38389 14.57406 16.69563 -13.59592 -12.05362 1.28136 -7.05872 -3.01437 2.00946 6.80582 11.70516 -0.31169 -0.46657 0.05090 2.86674 -0.41502 6.08434 6.41501 -3.12697 4.50350 0.87035 -3.08086 42.22631 -3.11771 -5.05861 4.41888 5.20039 5.95742 -4.85136 -4.30103 0.45722 -2.51873 -1.07560 0.71703 6.36216 10.94212 -0.29137 -0.43616 0.04758 2.67986 -0.38796 5.68772 5.99683 -2.92313 4.20992 0.81361 -2.88003 39.47365 -2.91447 -4.72885 4.13082 4.86138 5.56906 -4.53511 -4.02065 0.42742 -2.35454 -1.00548 0.67029 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 -0.001983 -0.139569 -0.002531 -0.000678 -0.009041 -0.000808 -0.000031 -0.000775 -0.047221 -0.003404 -0.002266 -0.000494 -0.007128 0.269565 0.176724 -0.054718 0.016495 0.013813 0.006912 -0.004587 0.000822 -0.002581 -0.001611 -0.000167 0.218714 0.000679 0.051667 0.003959 -0.001466 -0.017777 -0.000615 -0.000779 -0.004329 -0.184908 0.004903 0.004659 0.000356 0.013943 -0.263439 0.195455 0.235071 -0.013537 -0.012407 -0.008032 -0.007101 -0.000371 0.003043 0.001497 0.000598 0.119594 0.001304 0.087902 -0.001428 0.002145 0.026818 0.001423 0.000810 0.005104 0.232129 -0.001500 -0.002393 0.000137 -0.006815 -0.006126 -0.372178 -0.180353 -0.002958 -0.001406 0.001120 0.011688 -0.000451 -0.000462 0.000114 -0.000432 -0.338308 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 0.003354 -0.069566 -0.000053 0.000530 0.005739 0.001932 -0.003054 0.002368 -0.060687 -0.002948 -0.002161 -0.003623 0.019649 0.065052 -0.011649 0.021173 -0.017349 -0.002834 0.019707 0.011090 0.002309 -0.000760 -0.000742 -0.000528 -0.037174 -0.006826 0.024562 -0.003357 -0.000742 -0.015963 0.003116 0.003012 -0.000790 -0.266779 0.002319 -0.000240 0.002006 -0.009955 0.112238 -0.017234 0.336272 -0.000111 0.017704 0.008105 0.007407 -0.002622 -0.001694 -0.002022 0.003437 0.015147 -0.015102 0.005840 -0.000220 -0.001951 -0.007647 0.001987 -0.002545 -0.003782 0.097420 0.001294 -0.000534 -0.003307 0.007529 -0.027422 0.007934 0.011919 -0.001545 -0.001848 0.016674 -0.004316 -0.000766 -0.001673 -0.000691 0.000734 0.085380 0.2122 0.6623 0.7186 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-464.5164652 S2=0.399835 S2-1=0. S2A=0.063875 RMSD=6.397e-09 Dipole=-0.135394,0.0763179,0.2117873 Quadrupole=1.2814896,0.6436458,-1.9251355,3.5085592,2.5707693,-0.4063899 PG=C01 [X(C10H14O1)] 0 -2.090797 0.823593 -0.841826 0 -1.432628 -0.478086 -0.373759 0 -1.515565 1.708874 -0.522779 0 -2.209022 0.861487 -1.932473 0 -1.638956 -0.66222 1.099537 0 -1.332414 0.205494 1.707726 0 -1.273006 -1.609017 1.506941 0 -1.283679 -1.329184 -1.036998 0 -2.976096 -0.704126 0.504027 0 -3.418694 0.613353 -0.089532 0 -3.678732 1.392781 0.649517 0 -4.272867 0.493907 -0.769604 0 -3.565843 -1.622853 0.475425 0 0.611783 0.000525 -0.440127 0 1.357246 -1.132346 -0.402464 0 1.088564 1.200064 -0.013225 0 0.977779 -2.157901 -0.392119 0 2.354616 1.064298 0.803058 0 0.779772 2.167801 -0.419225 0 3.295903 0.160968 -0.008236 0 2.161708 0.607247 1.789075 0 2.856236 2.027397 0.979023 0 4.199551 -0.10184 0.56167 0 3.607303 0.686466 -0.927564 0 2.705391 -1.08085 -0.386666