Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 49 49 683 (5D, 7F) def2TZVPP 93 C1[X(C13H20)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0346,.8208;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7392;-.0372,-2.308,-.9812;1.4644,1.9861,-.2605;2.9411,-1.0534,.4741;2.2697,-2.8819,-.4629;2.2378,-1.486,-1.5362;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_824_E-TS-housan-cyclooctyne-fo_tight_redo_stableSP/Gau-17966.inp" -scrdir="/fast/scratch/foo/job_824_E-TS-housan-cyclooctyne-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 26 27 28 29 30 31 32 33 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 768 A 683 A 1003 768 792.4936436407 33 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 -0.0261525066 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0345,.8209;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7393;-.0372,-2.308,-.9813;1.4644,1.9861,-.2605;2.9411,-1.0535,.4741;2.2697,-2.8819,-.463;2.2378,-1.486,-1.5363;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; 0.000000 1.530298 0.000000 1.105629 2.175972 0.000000 1.098148 2.184103 1.779095 0.000000 2.484480 1.506135 2.951450 3.412337 0.000000 2.788663 2.196820 2.855045 3.852200 1.103546 0.000000 3.468322 2.198046 3.968415 4.287195 1.095204 1.815883 0.000000 2.264905 1.093855 3.061896 2.468684 2.227439 3.133050 2.511243 0.000000 2.256951 1.940002 3.075571 3.000096 1.467629 2.209982 2.171724 2.426192 0.000000 1.543364 2.343660 2.253435 2.210479 2.472986 2.781211 3.457810 3.020293 1.503794 0.000000 2.233559 3.110642 2.469464 3.011609 2.907488 2.806897 3.928068 3.961173 2.198116 1.105604 0.000000 2.216711 3.127294 3.013602 2.393832 3.418745 3.851370 4.299141 3.534060 2.175760 1.098277 1.779451 0.000000 3.113281 2.656107 4.057424 3.614668 2.244316 3.133207 2.513740 2.725155 1.091417 2.296734 3.052820 2.533347 0.000000 2.823438 1.991169 2.722804 3.263958 2.857707 3.014422 3.215229 2.351666 3.845561 4.078529 4.595952 4.918157 4.584385 0.000000 4.048927 2.799528 4.109344 4.515082 3.222231 3.479339 3.059270 2.824076 4.425837 5.074623 5.625975 5.924754 4.962125 1.487723 0.000000 2.929370 2.739716 2.434218 3.220072 3.712392 3.651796 4.282217 3.225837 4.528795 4.354953 4.734183 5.145986 5.379593 1.243707 2.567854 0.000000 5.306312 4.222234 5.196490 5.643213 4.728749 4.857193 4.544595 4.178448 5.939626 6.481162 6.994581 7.316804 6.479502 2.504757 1.531543 3.091104 0.000000 4.333428 3.040109 4.355644 5.011560 2.916515 2.982901 2.581127 3.281164 4.304189 5.105725 5.511308 6.051421 4.864328 2.121562 1.104817 3.171328 2.170353 0.000000 4.200007 2.793067 4.531235 4.540008 3.272302 3.840691 2.911980 2.416778 4.277723 5.109399 5.822265 5.833131 4.582305 2.139058 1.103432 3.302075 2.169194 1.759748 0.000000 3.973947 4.126979 3.214844 4.111636 5.063982 4.836677 5.686445 4.623027 5.819810 5.402031 5.624660 6.130548 6.722175 2.666346 3.791423 1.460732 3.843233 4.367853 4.605806 0.000000 5.842214 5.011179 5.440615 6.267297 5.405837 5.222446 5.376244 5.243087 6.697784 7.046723 7.359127 7.966513 7.406023 3.101740 2.612795 3.210637 1.541968 2.884772 3.544302 3.458254 0.000000 6.152726 4.915776 6.136822 6.519552 5.231648 5.414018 4.823075 4.762162 6.478718 7.208546 7.743057 8.042091 6.900358 3.429205 2.136275 4.157974 1.102553 2.468806 2.433074 4.938406 2.161528 0.000000 5.438956 4.473671 5.377994 5.560379 5.269608 5.522637 5.167594 4.253604 6.311249 6.739722 7.354270 7.464062 6.799982 2.778547 2.156908 3.170505 1.103352 3.073343 2.481809 3.779082 2.173262 1.761163 0.000000 5.228537 5.121794 4.438672 5.525634 5.791428 5.405497 6.247154 5.633986 6.797326 6.562185 6.682690 7.404202 7.715264 3.361561 4.021320 2.470581 3.625060 4.419695 5.006644 1.538824 2.653487 4.606044 3.749953 0.000000 4.421033 4.618566 3.808399 4.285552 5.759539 5.690422 6.354911 4.908246 6.389467 5.929000 6.277174 6.519179 7.205454 3.211950 4.269766 2.100627 4.154532 5.035154 4.926724 1.104163 3.932172 5.234906 3.787446 2.173546 0.000000 3.904311 4.420074 2.959214 4.061697 5.277884 4.927809 6.053208 5.068860 5.878374 5.211919 5.265467 5.900220 6.849474 3.347573 4.624484 2.133579 4.856364 5.072585 5.430958 1.103551 4.401927 5.944499 4.859226 2.169247 1.763014 0.000000 5.945004 5.469605 5.365113 6.212179 6.122777 5.887254 6.329832 5.758709 7.261941 7.303618 7.572867 8.155923 8.058742 3.494840 3.597504 3.030773 2.658473 4.078881 4.518942 2.608703 1.546342 3.483515 2.730534 1.535818 2.896466 3.536727 0.000000 5.632441 4.827355 5.160550 6.230578 4.954674 4.584761 4.948521 5.250967 6.321878 6.686123 6.861674 7.682425 7.096629 3.090950 2.688342 3.248460 2.176542 2.560020 3.734003 3.585743 1.104577 2.705001 3.050178 2.748120 4.319119 4.343259 2.178367 0.000000 6.918819 6.014026 6.536632 7.340898 6.320729 6.136691 6.165544 6.178089 7.656358 8.091982 8.400758 9.019210 8.314737 4.147924 3.431887 4.305246 2.136713 3.592273 4.232967 4.456877 1.101445 2.246051 2.690349 3.463128 4.845016 5.394454 2.135904 1.752087 0.000000 6.035876 6.097597 5.172389 6.243510 6.811394 6.388532 7.318448 6.610708 7.747832 7.376958 7.439064 8.167571 8.687322 4.402168 5.102443 3.400038 4.597430 5.518208 6.062975 2.146767 3.531058 5.541571 4.603754 1.102872 2.460726 2.452316 2.157615 3.681207 4.156857 0.000000 5.234793 5.111050 4.375700 5.731018 5.506260 4.936079 5.963563 5.780259 6.594050 6.398610 6.368667 7.329214 7.565693 3.497581 4.100100 2.767620 3.895326 4.220037 5.168398 2.163639 2.792578 4.795196 4.300213 1.103402 3.075179 2.468682 2.165010 2.439463 3.575860 1.764075 0.000000 6.065819 5.605681 5.593741 6.145599 6.472721 6.403721 6.674421 5.716475 7.497969 7.515792 7.912850 8.268036 8.219225 3.663928 3.786664 3.189400 2.751774 4.507605 4.518712 2.758615 2.179243 3.574082 2.368932 2.169614 2.616875 3.780964 1.104913 3.064319 2.663660 2.597957 3.070620 0.000000 6.987245 6.532679 6.345181 7.273393 7.100126 6.783319 7.273008 6.844513 8.284736 8.320194 8.522343 9.193978 9.098573 4.564490 4.560480 4.082690 3.474515 4.925837 5.486005 3.477573 2.142276 4.096212 3.577466 2.125697 3.719220 4.266748 1.101844 2.666697 2.220992 2.293285 2.575657 1.753503 0.000000 C13H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0345,.8209;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7393;-.0372,-2.308,-.9813;1.4644,1.9861,-.2605;2.9411,-1.0535,.4741;2.2697,-2.8819,-.463;2.2378,-1.486,-1.5363;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; 1.5249920 0.4353460 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0.51630 0.51781 0.52001 0.52426 0.52638 0.53209 0.53529 0.53857 0.54304 0.55355 0.55400 0.55997 0.56239 0.56638 0.57873 0.58171 0.58493 0.58947 0.59127 0.60057 0.60602 0.61100 0.61767 0.62743 0.63335 0.65088 0.65909 0.67323 0.68963 0.69852 0.71840 0.72139 0.74090 0.75624 0.76904 0.77814 0.78663 0.80347 0.80665 0.82395 0.83434 0.84382 0.85852 0.86701 0.88031 0.88170 0.89233 0.89974 0.90961 0.91993 0.92822 0.93574 0.94494 0.95115 0.95749 0.96056 0.96689 0.97976 0.98355 0.98966 0.99827 1.00638 1.00950 1.02996 1.03444 1.03934 1.05400 1.05979 1.06122 1.07053 1.07541 1.08765 1.09508 1.11009 1.12041 1.12778 1.13144 1.14423 1.15515 1.15952 1.16757 1.16870 1.17630 1.18397 1.18787 1.19192 1.19994 1.21337 1.21635 1.22111 1.22258 1.22456 1.23416 1.24432 1.24850 1.26047 1.26692 1.27624 1.28172 1.28649 1.29293 1.30088 1.30385 1.31782 1.32075 1.33648 1.34946 1.35527 1.36060 1.36537 1.37136 1.37889 1.39339 1.39705 1.40989 1.41741 1.43030 1.43930 1.44305 1.44975 1.45718 1.46676 1.47027 1.47773 1.48614 1.49531 1.50078 1.50958 1.51410 1.52655 1.53444 1.53783 1.54488 1.54647 1.55071 1.55936 1.56295 1.56968 1.57246 1.58395 1.58637 1.60047 1.60789 1.62097 1.62644 1.63464 1.64206 1.64474 1.65703 1.66363 1.67734 1.68096 1.69525 1.69831 1.70281 1.71551 1.72364 1.73567 1.74204 1.74808 1.77065 1.78344 1.78431 1.80125 1.81009 1.81824 1.82823 1.83826 1.84830 1.86390 1.88182 1.88779 1.91464 1.91963 1.95225 1.95513 1.98325 1.99436 2.00330 2.00628 2.03994 2.07728 2.09624 2.12512 2.13095 2.14063 2.15468 2.16879 2.19692 2.21120 2.21549 2.24812 2.27350 2.30148 2.33059 2.34152 2.34791 2.37554 2.40235 2.41089 2.44120 2.46067 2.46935 2.49040 2.51165 2.51522 2.53087 2.54565 2.56613 2.57418 2.58393 2.59222 2.61302 2.62003 2.62729 2.63234 2.63763 2.65290 2.65597 2.65806 2.66392 2.68741 2.69373 2.70197 2.70837 2.72051 2.72645 2.73680 2.74255 2.75744 2.77828 2.78192 2.78233 2.78886 2.80878 2.81520 2.83361 2.83863 2.84645 2.85633 2.86973 2.87325 2.88032 2.89675 2.90027 2.91124 2.92320 2.93236 2.93974 2.94324 2.94808 2.95795 2.96240 2.97685 2.99280 2.99886 3.01694 3.02531 3.03445 3.04278 3.05331 3.06138 3.08852 3.09014 3.10069 3.10926 3.11516 3.12588 3.13141 3.14200 3.15626 3.15784 3.16167 3.16931 3.17648 3.17958 3.18676 3.19633 3.20461 3.20550 3.21476 3.21756 3.22912 3.22949 3.23809 3.24259 3.25382 3.25671 3.27029 3.27676 3.27727 3.28263 3.30156 3.30341 3.30674 3.31502 3.32425 3.33272 3.34671 3.34908 3.35444 3.35874 3.36630 3.37277 3.38517 3.40224 3.41079 3.42040 3.42898 3.43064 3.44660 3.45977 3.47177 3.47737 3.48464 3.49149 3.50024 3.51350 3.52954 3.53429 3.53651 3.54369 3.54801 3.55308 3.55928 3.58245 3.58665 3.59659 3.60700 3.60955 3.62283 3.63493 3.63897 3.64761 3.67009 3.67819 3.68110 3.69010 3.69948 3.70607 3.71302 3.73017 3.73699 3.73974 3.75339 3.75442 3.75898 3.76830 3.77191 3.77961 3.78633 3.79289 3.80304 3.81803 3.82117 3.82432 3.83885 3.84767 3.85377 3.86579 3.88198 3.89389 3.90424 3.90891 3.92058 3.92138 3.92223 3.93342 3.93796 3.94678 3.95044 3.96069 3.97117 3.97182 3.98365 4.00228 4.01148 4.02101 4.02235 4.03415 4.04237 4.04918 4.06434 4.07115 4.08092 4.09142 4.09740 4.10527 4.11120 4.11246 4.13098 4.13681 4.14503 4.14954 4.15513 4.15807 4.17045 4.17865 4.18288 4.18893 4.19389 4.21099 4.21965 4.22631 4.23383 4.23537 4.24280 4.25542 4.25677 4.26489 4.26886 4.28190 4.28790 4.30004 4.30473 4.30715 4.30830 4.32100 4.33710 4.33920 4.35063 4.35892 4.36313 4.37679 4.38428 4.38849 4.40261 4.41859 4.42345 4.42973 4.43520 4.44674 4.45797 4.46697 4.47583 4.48142 4.48977 4.49921 4.51108 4.52038 4.54098 4.55163 4.55795 4.57233 4.58660 4.59993 4.61468 4.62106 4.63302 4.64629 4.65657 4.66889 4.68133 4.68653 4.69965 4.70278 4.71848 4.72729 4.73906 4.74776 4.75760 4.76557 4.78154 4.78451 4.81067 4.81257 4.82049 4.83464 4.84543 4.87904 4.88403 4.90613 4.90910 4.91901 4.92762 4.94176 4.94504 4.95170 4.96354 4.98032 4.98628 4.99342 5.01064 5.01996 5.04353 5.04860 5.06267 5.08890 5.08995 5.09877 5.10237 5.11410 5.12068 5.13027 5.14204 5.15324 5.17755 5.18001 5.19424 5.21851 5.22044 5.22998 5.23651 5.25858 5.26904 5.27796 5.30355 5.32826 5.34090 5.37655 5.38471 5.40892 5.43326 5.45358 5.46543 5.47574 5.49132 5.49697 5.50446 5.51874 5.52832 5.53558 5.53848 5.54690 5.55932 5.57209 5.58567 5.60312 5.61375 5.62164 5.62440 5.63881 5.63951 5.65181 5.65921 5.68496 5.70510 5.71193 5.74069 5.75486 5.76797 5.77827 5.78847 5.79430 5.81623 5.82519 5.84562 5.84953 5.89290 5.90356 5.91298 5.93298 5.97383 6.00218 22.87573 23.07469 23.30765 23.40921 23.41589 23.44879 23.46408 23.49696 23.51939 23.57388 23.59685 23.66771 23.83596 -10.30168 -10.29732 -10.29166 -10.29002 -10.28751 -10.28174 -10.27801 -10.27786 -10.27761 -10.27680 -10.27483 -10.27444 -10.25756 -0.96478 -0.91765 -0.87933 -0.85611 -0.81658 -0.78301 -0.76369 -0.75458 -0.68119 -0.66230 -0.65908 -0.62951 -0.58872 -0.56988 -0.55687 -0.54001 -0.52224 -0.51735 -0.51336 -0.50897 -0.49017 -0.47864 -0.46451 -0.46024 -0.45591 -0.45061 -0.42499 -0.41819 -0.41197 -0.40300 -0.39300 -0.39202 -0.39044 -0.34170 -0.31673 -0.23562 0.03095 0.10379 0.11418 0.12624 0.12799 0.12867 0.14358 0.14521 0.15423 0.16188 0.17142 0.17434 0.17980 0.18183 0.18878 0.19044 0.19396 0.20555 0.20884 0.21101 0.21560 0.22595 0.24063 0.24082 0.25098 0.25894 0.26618 0.27557 0.27855 0.28119 0.28955 0.29567 0.29879 0.30681 0.32113 0.32122 0.32460 0.33631 0.33942 0.34394 0.35008 0.36083 0.36367 0.37285 0.38028 0.38153 0.39475 0.40115 0.40817 0.41875 0.42973 0.43872 0.44451 0.45030 0.45801 0.46117 0.47241 0.48441 0.48507 0.48739 0.49145 0.49291 0.49605 0.49934 0.50560 0.51086 0.51381 0.51615 0.51806 0.52032 0.52436 0.52680 0.53237 0.53526 0.53922 0.54286 0.55354 0.55579 0.55987 0.56120 0.56707 0.57863 0.58163 0.58473 0.59037 0.59144 0.60153 0.60796 0.61159 0.61742 0.62798 0.63339 0.65102 0.65978 0.67357 0.68987 0.69837 0.71917 0.72116 0.74073 0.75622 0.76942 0.77893 0.78691 0.80367 0.80668 0.82507 0.83482 0.84411 0.85794 0.86708 0.88023 0.88172 0.89233 0.89992 0.91033 0.92080 0.92792 0.93528 0.94404 0.95103 0.95663 0.95963 0.96669 0.98002 0.98322 0.98926 0.99804 1.00593 1.00932 1.02991 1.03351 1.03969 1.05366 1.05941 1.06125 1.07152 1.07530 1.08650 1.09598 1.10954 1.12117 1.12631 1.13235 1.14400 1.15565 1.15951 1.16712 1.16803 1.17623 1.18419 1.18804 1.19167 1.20016 1.21373 1.21615 1.22103 1.22196 1.22473 1.23380 1.24368 1.24829 1.26012 1.26749 1.27698 1.28169 1.28595 1.29302 1.30125 1.30428 1.31772 1.32229 1.33613 1.34962 1.35505 1.36082 1.36620 1.37058 1.37924 1.39379 1.39708 1.40987 1.41786 1.43014 1.43801 1.44258 1.44935 1.45766 1.46654 1.47028 1.47779 1.48613 1.49550 1.50115 1.50987 1.51413 1.52670 1.53483 1.53797 1.54529 1.54706 1.55089 1.55912 1.56281 1.56867 1.57277 1.58404 1.58531 1.60086 1.60790 1.62084 1.62479 1.63347 1.64244 1.64483 1.65637 1.66387 1.67802 1.68052 1.69434 1.69870 1.70231 1.71605 1.72393 1.73720 1.74159 1.74836 1.77109 1.78189 1.78432 1.80134 1.81292 1.81838 1.82865 1.83871 1.84760 1.86399 1.88129 1.88767 1.91575 1.92087 1.95179 1.95684 1.98419 1.99409 2.00431 2.00612 2.04293 2.07738 2.09728 2.12387 2.13002 2.14144 2.15494 2.16920 2.19784 2.21057 2.21601 2.24808 2.27297 2.30123 2.32963 2.34208 2.34809 2.37553 2.40174 2.41026 2.44025 2.46227 2.46954 2.49150 2.51022 2.51547 2.53218 2.54524 2.56623 2.57411 2.58484 2.59301 2.61412 2.62073 2.62661 2.63147 2.63851 2.65338 2.65586 2.65832 2.66444 2.68824 2.69331 2.70080 2.70842 2.72119 2.72637 2.73668 2.74434 2.75706 2.77887 2.78139 2.78316 2.78824 2.80854 2.81562 2.83349 2.83920 2.84727 2.85704 2.86849 2.87378 2.88119 2.89710 2.90061 2.91077 2.92355 2.93124 2.94103 2.94480 2.94838 2.95919 2.96285 2.97669 2.99317 2.99993 3.01870 3.02530 3.03652 3.04157 3.05267 3.06186 3.08766 3.09015 3.10271 3.10848 3.11566 3.12527 3.13168 3.14317 3.15665 3.15723 3.16121 3.16828 3.17502 3.17983 3.18658 3.19656 3.20398 3.20612 3.21503 3.21846 3.22904 3.23001 3.23806 3.24243 3.25271 3.25655 3.27081 3.27516 3.27706 3.28255 3.30171 3.30451 3.30683 3.31371 3.32371 3.33174 3.34750 3.34958 3.35476 3.35938 3.36653 3.37455 3.38763 3.40254 3.41090 3.41656 3.42714 3.43036 3.44663 3.45749 3.47072 3.47578 3.48766 3.49251 3.49886 3.51290 3.52912 3.53420 3.53538 3.54450 3.54839 3.55288 3.55970 3.58362 3.58734 3.59761 3.60720 3.61002 3.62329 3.63500 3.63920 3.64762 3.66987 3.67848 3.68069 3.69023 3.69936 3.70625 3.71438 3.73049 3.73751 3.74012 3.75371 3.75430 3.75888 3.76874 3.77239 3.77936 3.78543 3.79176 3.80347 3.81729 3.82032 3.82382 3.83905 3.84782 3.85314 3.86583 3.88155 3.89390 3.90245 3.90857 3.92007 3.92112 3.92298 3.93306 3.93794 3.94628 3.95077 3.96069 3.97105 3.97144 3.98379 4.00194 4.01193 4.02125 4.02175 4.03349 4.04270 4.04944 4.06363 4.07129 4.08059 4.09292 4.09683 4.10524 4.11099 4.11278 4.13110 4.13709 4.14523 4.14873 4.15405 4.15736 4.17063 4.17885 4.18302 4.18935 4.19360 4.21092 4.21979 4.22561 4.23381 4.23556 4.24266 4.25520 4.25659 4.26513 4.26905 4.28257 4.28792 4.29937 4.30519 4.30741 4.30874 4.32122 4.33774 4.33901 4.35087 4.35888 4.36327 4.37648 4.38365 4.38831 4.40250 4.41881 4.42427 4.43013 4.43523 4.44651 4.45765 4.46652 4.47524 4.48077 4.48890 4.49932 4.51153 4.51965 4.54081 4.55206 4.55839 4.57236 4.58693 4.60007 4.61464 4.62068 4.63273 4.64642 4.65477 4.66918 4.68146 4.68631 4.69968 4.70215 4.71863 4.72720 4.73881 4.74693 4.75744 4.76559 4.78128 4.78470 4.81021 4.81222 4.82105 4.83429 4.84559 4.87931 4.88387 4.90616 4.90817 4.91826 4.92699 4.94024 4.94573 4.95180 4.96348 4.97913 4.98617 4.99168 5.01042 5.01898 5.04386 5.04843 5.06263 5.08927 5.08978 5.09821 5.10222 5.11503 5.12032 5.13023 5.14242 5.15260 5.17761 5.18011 5.19456 5.21865 5.22041 5.23016 5.23717 5.25882 5.26939 5.27786 5.30406 5.32839 5.34042 5.37752 5.38434 5.40856 5.43383 5.45316 5.46544 5.47529 5.49160 5.49718 5.50541 5.51829 5.52701 5.53597 5.53889 5.54696 5.55962 5.57211 5.58597 5.60335 5.61383 5.62131 5.62488 5.63873 5.63964 5.65191 5.65926 5.68466 5.70536 5.71149 5.74084 5.75468 5.76782 5.77874 5.78794 5.79475 5.81670 5.82538 5.84596 5.85011 5.89285 5.90342 5.91337 5.93439 5.97514 6.00183 22.87418 23.06952 23.30762 23.41007 23.41602 23.44746 23.46507 23.49708 23.52067 23.57374 23.59718 23.66859 23.83991 1-A. 0.6628 -0.3459 -0.2175 0.7786 -81.3244 -78.7587 -82.4253 1.4792 2.0817 0.3758 -0.4882 2.0774 -1.5892 1.4792 2.0817 0.3758 14.4956 -1.4669 -0.6816 2.8075 2.3138 -10.3850 1.7476 0.8448 -0.9238 -2.4630 -3299.3119 -921.3782 -259.5759 -1.8272 59.1762 14.2293 0.3033 2.2030 0.2338 -690.4601 -599.9161 -199.3712 4.4154 2.7837 -2.3168 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= 763 763 763 763 763 MxSgAt= 33 MxSgA2= 33. 1 open 1 0 1 -507.052118827533 -507.143477085699 -0.091358258166 -507.235647289850 -0.092170204151 -507.248846143958 -0.013198854108 -507.250690228160 -0.001844084202 -507.251947475817 -0.001257247657 -507.252696153165 -0.000748677348 -507.253198860895 -0.000502707730 -507.253420998613 -0.000222137718 -507.253552230884 -0.000131232272 -507.253601328129 -0.000049097245 -507.253626517399 -0.000025189269 -507.253630884311 -0.000004366912 -507.253632005750 -0.000001121439 -507.253630292159 0.000001713590 -507.253620680470 0.000009611689 -507.253631398739 -0.000010718269 -507.253631451802 -0.000000053063 -507.253631458201 -0.000000006400 -507.253631461963 -0.000000003762 -507.253631463883 -0.000000001920 -507.253631465251 -0.000000001368 -507.253631465527 -0.000000000276 -507.253631465559 -0.000000000032 -507.253631465570 -0.000000000010 -507.253631466 25 0.2861 5.041000774857e+02 -2.759892348272e+03 9.560711481870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423273138 LenY= 64422682546 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. 0.2861 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 C C H H C H H H C C H H H C C C C H H C C H H C H H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.03239 -0.01661 -0.00039 0.00070 0.00621 -0.00377 -0.00006 -0.00570 -0.01893 0.01593 -0.00720 -0.00101 0.00677 -0.07747 0.03089 0.05058 -0.00643 -0.00137 -0.00150 -0.00871 -0.00003 -0.00033 0.00007 0.02269 0.00123 0.00743 0.00008 0.00006 0.00034 0.00103 -0.00034 0.00002 -0.00004 -18.20758 -9.33511 -0.87978 1.55896 3.49199 -8.42388 -0.12298 -12.73909 -10.63825 8.95516 -16.10213 -2.25595 15.13305 -43.54322 17.36480 28.43202 -3.61269 -3.06555 -3.36263 -4.89820 -0.01421 -0.72961 0.14658 12.75465 2.75769 16.61022 0.04582 0.13190 0.76988 2.29783 -0.75755 0.03718 -0.09270 -6.49692 -3.33100 -0.31393 0.55627 1.24603 -3.00585 -0.04388 -4.54562 -3.79599 3.19542 -5.74564 -0.80498 5.39985 -15.53730 6.19619 10.14525 -1.28910 -1.09387 -1.19987 -1.74780 -0.00507 -0.26034 0.05230 4.55118 0.98401 5.92694 0.01635 0.04707 0.27471 0.81992 -0.27031 0.01327 -0.03308 -6.07339 -3.11386 -0.29346 0.52001 1.16480 -2.80990 -0.04102 -4.24930 -3.54854 2.98712 -5.37109 -0.75250 5.04784 -14.52445 5.79227 9.48390 -1.20506 -1.02256 -1.12165 -1.63386 -0.00474 -0.24337 0.04889 4.25449 0.91986 5.54057 0.01528 0.04400 0.25680 0.76647 -0.25269 0.01240 -0.03092 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 -0.004514 0.278776 0.007520 0.002640 0.002616 -0.004468 -0.001909 -0.002958 0.028536 0.007077 0.004487 0.003675 -0.000231 -0.137804 -0.014707 0.272406 -0.005326 -0.002663 -0.001488 0.010867 -0.000055 -0.000325 -0.000834 0.016572 0.001455 -0.003337 0.002764 -0.000682 0.000077 0.001512 -0.000347 0.002222 0.001163 0.001623 -0.131882 -0.003277 -0.000419 0.004120 0.001633 -0.000009 -0.000343 0.268286 -0.005772 -0.007226 -0.005598 0.007343 0.124826 0.033096 -0.106331 0.004683 0.001075 0.001774 -0.003343 0.001046 0.000687 0.001682 -0.015449 0.000204 0.006481 -0.001047 0.000644 0.000315 0.000242 -0.003037 -0.001132 -0.000395 0.002891 -0.146894 -0.004243 -0.002221 -0.006736 0.002835 0.001918 0.003301 -0.296822 -0.001305 0.002739 0.001923 -0.007112 0.012978 -0.018389 -0.166075 0.000643 0.001589 -0.000286 -0.007524 -0.000991 -0.000361 -0.000848 -0.001123 -0.001659 -0.003144 -0.001717 0.000038 -0.000393 -0.001753 0.003384 -0.001090 -0.000768 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 -0.011560 0.050170 -0.005658 -0.003414 -0.000061 -0.000300 0.006506 0.004186 -0.030052 0.000365 -0.000152 0.003221 -0.027515 0.014343 -0.013929 -0.288718 0.000719 0.000533 0.000921 0.005941 -0.001873 -0.000323 -0.001193 -0.004124 0.003949 0.003366 -0.001247 -0.001093 -0.000772 0.002157 0.000421 -0.001022 -0.000613 0.012796 0.043416 -0.003289 0.004002 0.001602 -0.007021 -0.001925 0.006733 0.380459 -0.000139 -0.000688 -0.000387 -0.003238 -0.012369 0.002600 0.039782 0.001410 -0.000778 0.001936 0.000735 0.000630 0.000031 -0.000094 0.021389 -0.002436 0.001364 0.000918 0.000786 0.000206 0.001336 0.002753 -0.001002 0.000408 0.012866 0.013645 0.001779 0.001399 0.006508 -0.000846 0.000428 0.014526 0.044700 -0.000014 -0.003110 0.003477 -0.019036 -0.001117 -0.006579 -0.024489 -0.000213 -0.001454 0.001276 0.001359 -0.000581 0.000054 0.001198 -0.002491 -0.003300 0.003023 -0.000359 -0.001347 -0.000264 -0.000033 -0.000173 0.000461 0.000010 0.6426 0.5405 -0.5431 0.7512 -0.5839 0.3078 0.1508 0.6058 0.7812 -0.0251 0.0097 0.0153 -3.362 1.303 2.058 -1.2 0.465 0.734 -1.121 0.435 0.687 1 C 13 -0.0394 -0.4368 0.8987 -0.1532 0.8914 0.4266 0.9874 0.1209 0.102 -0.1554 -0.134 0.2894 -20.857 -17.978 38.835 -7.442 -6.415 13.857 -6.957 -5.997 12.954 2 C 13 0.2646 0.8688 -0.4186 0.3699 0.3094 0.876 0.8906 -0.3866 -0.2395 -0.0059 -0.005 0.0109 -3.125 -2.67 5.794 -1.115 -0.953 2.068 -1.042 -0.89 1.933 3 H 1 -0.5141 -0.4845 0.7078 0.0998 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2.44025 2.46227 2.46954 2.49150 2.51022 2.51547 2.53218 2.54524 2.56623 2.57411 2.58484 2.59301 2.61412 2.62073 2.62661 2.63147 2.63851 2.65338 2.65586 2.65832 2.66444 2.68824 2.69331 2.70080 2.70842 2.72119 2.72637 2.73668 2.74434 2.75706 2.77887 2.78139 2.78316 2.78824 2.80854 2.81562 2.83349 2.83920 2.84727 2.85704 2.86849 2.87378 2.88119 2.89710 2.90061 2.91077 2.92355 2.93124 2.94103 2.94480 2.94838 2.95919 2.96285 2.97669 2.99317 2.99993 3.01870 3.02530 3.03652 3.04157 3.05267 3.06186 3.08766 3.09015 3.10271 3.10848 3.11566 3.12527 3.13168 3.14317 3.15665 3.15723 3.16121 3.16828 3.17502 3.17983 3.18658 3.19656 3.20398 3.20612 3.21503 3.21846 3.22904 3.23001 3.23806 3.24243 3.25271 3.25655 3.27081 3.27516 3.27706 3.28255 3.30171 3.30451 3.30683 3.31371 3.32371 3.33174 3.34750 3.34958 3.35476 3.35938 3.36653 3.37455 3.38763 3.40254 3.41090 3.41656 3.42714 3.43036 3.44663 3.45749 3.47072 3.47578 3.48766 3.49251 3.49886 3.51290 3.52912 3.53420 3.53538 3.54450 3.54839 3.55288 3.55970 3.58362 3.58734 3.59761 3.60720 3.61002 3.62329 3.63500 3.63920 3.64762 3.66987 3.67848 3.68069 3.69023 3.69936 3.70625 3.71438 3.73049 3.73751 3.74012 3.75371 3.75430 3.75888 3.76874 3.77239 3.77936 3.78543 3.79176 3.80347 3.81729 3.82032 3.82382 3.83905 3.84782 3.85314 3.86583 3.88155 3.89390 3.90245 3.90857 3.92007 3.92112 3.92298 3.93306 3.93794 3.94628 3.95077 3.96069 3.97105 3.97144 3.98379 4.00194 4.01193 4.02125 4.02175 4.03349 4.04270 4.04944 4.06363 4.07129 4.08059 4.09292 4.09683 4.10524 4.11099 4.11278 4.13110 4.13709 4.14523 4.14873 4.15405 4.15736 4.17063 4.17885 4.18302 4.18935 4.19360 4.21092 4.21979 4.22561 4.23381 4.23556 4.24266 4.25520 4.25659 4.26513 4.26905 4.28257 4.28792 4.29937 4.30519 4.30741 4.30874 4.32122 4.33774 4.33901 4.35087 4.35888 4.36327 4.37648 4.38365 4.38831 4.40250 4.41881 4.42427 4.43013 4.43523 4.44651 4.45765 4.46652 4.47524 4.48077 4.48890 4.49932 4.51153 4.51965 4.54081 4.55206 4.55839 4.57236 4.58693 4.60007 4.61464 4.62068 4.63273 4.64642 4.65477 4.66918 4.68146 4.68631 4.69968 4.70215 4.71863 4.72720 4.73881 4.74693 4.75744 4.76559 4.78128 4.78470 4.81021 4.81222 4.82105 4.83429 4.84559 4.87931 4.88387 4.90616 4.90817 4.91826 4.92699 4.94024 4.94573 4.95180 4.96348 4.97913 4.98617 4.99168 5.01042 5.01898 5.04386 5.04843 5.06263 5.08927 5.08978 5.09821 5.10222 5.11503 5.12032 5.13023 5.14242 5.15260 5.17761 5.18011 5.19456 5.21865 5.22041 5.23016 5.23717 5.25882 5.26939 5.27786 5.30406 5.32839 5.34042 5.37752 5.38434 5.40856 5.43383 5.45316 5.46544 5.47529 5.49160 5.49718 5.50541 5.51829 5.52701 5.53597 5.53889 5.54696 5.55962 5.57211 5.58597 5.60335 5.61383 5.62131 5.62488 5.63873 5.63964 5.65191 5.65926 5.68466 5.70536 5.71149 5.74084 5.75468 5.76782 5.77874 5.78794 5.79475 5.81670 5.82538 5.84596 5.85011 5.89285 5.90342 5.91337 5.93439 5.97514 6.00183 22.87418 23.06952 23.30762 23.41007 23.41602 23.44746 23.46507 23.49708 23.52067 23.57374 23.59718 23.66859 23.83991 1-A. 0.6628 -0.3459 -0.2175 0.7786 -81.3244 -78.7587 -82.4253 1.4792 2.0817 0.3758 -0.4882 2.0774 -1.5892 1.4792 2.0817 0.3758 14.4956 -1.4669 -0.6816 2.8075 2.3138 -10.3850 1.7476 0.8448 -0.9238 -2.4630 -3299.3119 -921.3782 -259.5759 -1.8272 59.1762 14.2293 0.3033 2.2030 0.2338 -690.4601 -599.9161 -199.3712 4.4154 2.7837 -2.3168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-507.2536315 S2=0.286101 S2-1=0. S2A=0.016725 RMSD=7.094e-09 Dipole=0.2607691,-0.1360715,-0.0855826 Quadrupole=-0.3629932,1.5444964,-1.1815032,1.0997536,1.5477089,0.2794247 PG=C01 [X(C13H20)] 0 -2.409053 1.113561 -0.426663 0 -1.939244 -0.342783 -0.414211 0 -1.714058 1.744662 0.157382 0 -2.443344 1.513496 -1.44882 0 -2.453561 -1.034546 0.820854 0 -2.097859 -0.584352 1.763518 0 -2.316597 -2.121152 0.821271 0 -1.972203 -0.907808 -1.350256 0 -3.73635 -0.569274 0.280568 0 -3.814662 0.929339 0.183499 0 -3.950735 1.435033 1.157212 0 -4.619756 1.266591 -0.483057 0 -4.429623 -1.246078 -0.221925 0 0.04888 -0.272417 -0.329553 0 0.513021 -1.683989 -0.256359 0 0.509624 0.882798 -0.330311 0 2.019206 -1.809017 -0.504144 0 0.263068 -2.092529 0.739251 0 -0.037204 -2.307962 -0.981254 0 1.46435 1.98614 -0.260509 0 2.941108 -1.053451 0.47406 0 2.269688 -2.88195 -0.462952 0 2.237816 -1.48599 -1.536253 0 2.703498 1.587964 0.560434 0 1.772694 2.264287 -1.283609 0 1.013272 2.892787 0.178063 0 3.464784 0.34566 0.074779 0 2.458767 -0.995085 1.466043 0 3.830377 -1.686102 0.62284 0 3.394711 2.44735 0.557782 0 2.401721 1.43938 1.611314 0 3.584394 0.394089 -1.022573 0 4.485277 0.431418 0.481351