Gaussian 16 1-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 91 91 180 180 2099 (5D, 7F) def2TZVPP RMN15 def2TZVPP SP # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read 703.7968700000005 0 1 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g16 Output=4.log nprocshared=12 oldchk=4.chk mem=12GB # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read 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=1,70=32201,72=73,74=-73,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=73/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 Stoichiometry C36H44NNaO8Pd Framework group C1[X(C36H44NNaO8Pd)] Deg. of freedom 267 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 2386 A 2099 A 3198 2386 7182.5371139021 91 1.00e+00 60 T 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 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 0 703.7968700000005 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1.35158 1.35301 1.35438 1.35781 1.36166 1.36551 1.36718 1.36788 1.37025 1.37542 1.37701 1.37868 1.37972 1.38465 1.38511 1.38644 1.39211 1.39610 1.39915 1.40098 1.40244 1.40270 1.40892 1.41140 1.41237 1.41581 1.41800 1.42006 1.42368 1.42687 1.42949 1.43224 1.43677 1.43844 1.44252 1.44403 1.44541 1.44750 1.45190 1.45544 1.45744 1.45979 1.46060 1.46445 1.46770 1.47132 1.47339 1.47423 1.47921 1.47972 1.48109 1.48373 1.48485 1.48817 1.48967 1.49214 1.49784 1.49956 1.50467 1.50589 1.50811 1.50988 1.51465 1.51710 1.51756 1.51994 1.52344 1.52573 1.52808 1.53007 1.53149 1.53507 1.53561 1.53710 1.54399 1.54631 1.54792 1.54858 1.54920 1.54997 1.55560 1.55634 1.56071 1.56441 1.56805 1.56983 1.57442 1.57547 1.58070 1.58183 1.58410 1.58694 1.58959 1.59211 1.59438 1.59591 1.60297 1.60413 1.60819 1.61057 1.61160 1.61399 1.61733 1.62186 1.62505 1.62562 1.63052 1.63063 1.63207 1.63492 1.63683 1.64297 1.64402 1.64758 1.64775 1.64996 1.65209 1.65868 1.66020 1.66258 1.66338 1.66906 1.67608 1.67776 1.67834 1.68278 1.68382 1.68706 1.69103 1.69414 1.69645 1.69929 1.70201 1.70371 1.70690 1.70911 1.71135 1.71612 1.71971 1.72257 1.72450 1.72872 1.72975 1.73603 1.73787 1.74260 1.74543 1.74696 1.74741 1.75379 1.76111 1.76562 1.76700 1.76926 1.77113 1.77504 1.77880 1.78370 1.78633 1.79555 1.79654 1.80140 1.80646 1.81031 1.81413 1.81815 1.81907 1.82553 1.82667 1.83212 1.83384 1.84194 1.85355 1.85600 1.85840 1.86203 1.86926 1.87153 1.87692 1.88028 1.88562 1.88924 1.89356 1.89826 1.90286 1.90599 1.91115 1.91558 1.92010 1.92616 1.93481 1.93641 1.93925 1.94386 1.94582 1.95024 1.95182 1.95566 1.96052 1.96735 1.97103 1.97318 1.97663 1.98146 1.99025 1.99186 1.99695 1.99958 2.00023 2.00453 2.01355 2.01581 2.01680 2.01977 2.02745 2.02933 2.03276 2.03810 2.04217 2.04631 2.05038 2.05468 2.05810 2.05878 2.06289 2.06551 2.06930 2.07285 2.07377 2.07867 2.08056 2.08412 2.08792 2.09468 2.09871 2.10125 2.10199 2.10479 2.10761 2.11201 2.11882 2.12098 2.12130 2.13119 2.13480 2.13578 2.14173 2.14700 2.15019 2.15380 2.15791 2.16189 2.16760 2.17039 2.17764 2.18820 2.18944 2.19057 2.19379 2.19594 2.19954 2.20364 2.20624 2.21184 2.21980 2.22072 2.22268 2.22702 2.23296 2.23848 2.24163 2.24349 2.25181 2.25507 2.25927 2.26186 2.26884 2.26998 2.27510 2.27871 2.28482 2.28703 2.29014 2.29684 2.29832 2.30410 2.30760 2.30924 2.31743 2.32487 2.32818 2.33613 2.33924 2.34626 2.34916 2.35983 2.36334 2.37064 2.37411 2.37531 2.38073 2.38336 2.39656 2.39882 2.40226 2.40573 2.40728 2.40868 2.41706 2.42575 2.43134 2.43227 2.43418 2.44244 2.45364 2.45468 2.45942 2.46160 2.46501 2.46969 2.47402 2.47568 2.47853 2.48382 2.48651 2.49141 2.49923 2.50167 2.50409 2.50675 2.51249 2.51934 2.52055 2.52815 2.52940 2.53240 2.53719 2.54306 2.54396 2.55133 2.56084 2.56240 2.56483 2.56964 2.57171 2.57329 2.57680 2.58262 2.58601 2.59352 2.59699 2.59939 2.60623 2.61434 2.61677 2.61772 2.62493 2.62701 2.63415 2.63766 2.63931 2.64414 2.64561 2.64995 2.65186 2.65879 2.66175 2.66757 2.66927 2.67555 2.67677 2.68204 2.68315 2.68576 2.69036 2.69926 2.70172 2.70465 2.70528 2.70756 2.71333 2.71712 2.71995 2.72240 2.73029 2.73084 2.73507 2.74403 2.74708 2.75149 2.75236 2.75416 2.75846 2.75896 2.76326 2.76341 2.76575 2.76817 2.76966 2.77148 2.77390 2.77515 2.77832 2.78539 2.79084 2.79527 2.79860 2.79978 2.80038 2.80405 2.80455 2.80939 2.81270 2.81605 2.81744 2.81967 2.82293 2.82484 2.82641 2.83068 2.83160 2.83347 2.83926 2.84116 2.84220 2.84519 2.84799 2.85010 2.85285 2.85694 2.86354 2.86421 2.86790 2.87102 2.87204 2.87431 2.87682 2.88058 2.88125 2.88566 2.88654 2.88773 2.89114 2.89484 2.89611 2.89754 2.90105 2.90341 2.90808 2.91027 2.91224 2.91419 2.91789 2.91942 2.92408 2.92577 2.93018 2.93276 2.93707 2.93898 2.94092 2.94150 2.94608 2.94701 2.95049 2.95340 2.95732 2.95894 2.96138 2.96337 2.96815 2.97026 2.97184 2.97349 2.97682 2.98048 2.98302 2.98659 2.98757 2.98886 2.99276 2.99317 2.99511 3.00198 3.00408 3.00477 3.00691 3.00885 3.01392 3.01472 3.01631 3.01906 3.02150 3.02538 3.02646 3.03056 3.03265 3.03938 3.04002 3.04127 3.04394 3.04848 3.05003 3.05165 3.05201 3.05578 3.06103 3.06462 3.06739 3.06897 3.07091 3.07163 3.07755 3.07837 3.08025 3.08364 3.08495 3.08692 3.09007 3.09282 3.09431 3.09619 3.09844 3.10485 3.10521 3.11027 3.11653 3.11876 3.12242 3.12575 3.12828 3.12979 3.13175 3.13437 3.13674 3.13879 3.14183 3.14439 3.14519 3.14869 3.15369 3.15886 3.15921 3.16375 3.16537 3.16704 3.17151 3.17471 3.17789 3.17966 3.18016 3.18552 3.18707 3.18944 3.19452 3.19803 3.20140 3.20358 3.20474 3.20686 3.20944 3.21243 3.21472 3.21897 3.22115 3.22319 3.22599 3.22734 3.22964 3.23173 3.23391 3.23637 3.23786 3.24162 3.24431 3.24682 3.24779 3.24897 3.25450 3.25636 3.25927 3.26086 3.26307 3.26396 3.26778 3.26856 3.27227 3.27291 3.27570 3.27844 3.27936 3.28151 3.28596 3.28795 3.29115 3.29160 3.29264 3.29969 3.30021 3.30527 3.30944 3.31106 3.31290 3.31733 3.31860 3.32262 3.32541 3.32680 3.32754 3.32854 3.33188 3.33541 3.33789 3.33820 3.33969 3.34422 3.34618 3.34989 3.35064 3.35409 3.35596 3.36086 3.36356 3.36445 3.36766 3.36949 3.37409 3.37827 3.38136 3.38592 3.38800 3.39208 3.39394 3.39613 3.39759 3.40346 3.40686 3.41058 3.41255 3.41508 3.41744 3.42105 3.42217 3.42413 3.42564 3.42757 3.43156 3.43407 3.43563 3.44029 3.44221 3.44560 3.44648 3.45110 3.45147 3.45661 3.45914 3.46149 3.46334 3.46663 3.46747 3.47055 3.47375 3.47419 3.47881 3.48150 3.48320 3.48498 3.48721 3.49063 3.49425 3.49476 3.49968 3.50210 3.50425 3.50551 3.50734 3.51066 3.51107 3.51218 3.51468 3.51771 3.52083 3.52210 3.52621 3.52677 3.53053 3.53080 3.53681 3.54053 3.54240 3.54534 3.54989 3.55629 3.55787 3.56222 3.56514 3.56758 3.57120 3.57325 3.57607 3.57878 3.58466 3.58806 3.59020 3.59393 3.59997 3.60129 3.60404 3.60919 3.61051 3.61230 3.61578 3.61935 3.62712 3.62778 3.62974 3.63267 3.63769 3.63964 3.64260 3.64503 3.64800 3.65201 3.65426 3.65495 3.66079 3.66257 3.66530 3.66733 3.67052 3.67163 3.67576 3.68026 3.68229 3.68538 3.68596 3.69043 3.69136 3.69476 3.70128 3.70379 3.70548 3.70745 3.70919 3.71288 3.71609 3.72137 3.72415 3.72762 3.72930 3.73359 3.74059 3.74231 3.74630 3.74765 3.74987 3.75270 3.75570 3.76086 3.76567 3.77132 3.77373 3.77545 3.78132 3.78414 3.78686 3.79010 3.79254 3.79476 3.79824 3.80380 3.80506 3.80994 3.81556 3.81899 3.82132 3.82411 3.82933 3.83830 3.83926 3.84151 3.84499 3.84672 3.84937 3.85324 3.85834 3.86061 3.86105 3.86190 3.86750 3.87088 3.87387 3.87902 3.88060 3.88272 3.88499 3.88810 3.89031 3.89301 3.89571 3.90029 3.90283 3.90395 3.90905 3.91012 3.91321 3.91523 3.91879 3.92079 3.92587 3.92930 3.93253 3.93345 3.93426 3.93861 3.93955 3.94735 3.95020 3.95176 3.95468 3.95730 3.96050 3.96139 3.96440 3.96768 3.97094 3.97277 3.97869 3.97973 3.98270 3.98431 3.98555 3.98906 3.99399 3.99769 3.99957 4.00211 4.00969 4.01281 4.01476 4.01801 4.02119 4.02367 4.02683 4.03022 4.03269 4.03510 4.03838 4.04085 4.04389 4.04898 4.05121 4.05265 4.05629 4.06073 4.06146 4.06266 4.06568 4.06858 4.07308 4.07571 4.07655 4.07839 4.08058 4.08409 4.08810 4.09073 4.09378 4.09539 4.09793 4.09988 4.10058 4.10443 4.10704 4.11137 4.11359 4.11641 4.11814 4.12276 4.12434 4.12990 4.13105 4.13764 4.14041 4.14293 4.14473 4.14718 4.14883 4.15542 4.15652 4.15861 4.16099 4.16271 4.16736 4.16889 4.17245 4.17427 4.17515 4.17870 4.18143 4.18316 4.18742 4.18834 4.19049 4.19775 4.19851 4.20114 4.20302 4.20779 4.21072 4.21137 4.22012 4.22167 4.22607 4.23348 4.23588 4.23903 4.24134 4.24544 4.24785 4.25213 4.25292 4.25883 4.26387 4.26855 4.27109 4.27233 4.27852 4.27971 4.28369 4.28536 4.28928 4.29225 4.29458 4.30004 4.30398 4.30626 4.31083 4.31798 4.32292 4.32472 4.32980 4.33325 4.33657 4.34013 4.34221 4.34452 4.34938 4.35576 4.35683 4.36249 4.36507 4.37043 4.37660 4.38229 4.38945 4.39158 4.39776 4.40194 4.41079 4.41352 4.41510 4.41714 4.42168 4.42640 4.43163 4.43951 4.44561 4.44903 4.44980 4.45455 4.45920 4.46544 4.47259 4.47554 4.47604 4.48030 4.48739 4.49333 4.49619 4.49765 4.50474 4.50994 4.51397 4.51921 4.52228 4.52751 4.53012 4.53313 4.53477 4.53927 4.54141 4.54770 4.55119 4.55695 4.55844 4.56013 4.56352 4.56534 4.57183 4.57634 4.57873 4.58376 4.58581 4.59011 4.59459 4.59707 4.59937 4.60558 4.60790 4.61336 4.61550 4.62039 4.62399 4.62486 4.63032 4.63383 4.63581 4.64031 4.64199 4.64531 4.64831 4.65084 4.65390 4.65877 4.66250 4.66386 4.66757 4.67085 4.67231 4.67825 4.67971 4.68468 4.68927 4.69184 4.69584 4.69977 4.70258 4.70451 4.71143 4.71390 4.71625 4.72318 4.72722 4.73081 4.73317 4.73439 4.73931 4.74345 4.74582 4.75257 4.75664 4.75848 4.76498 4.76788 4.77518 4.77731 4.78275 4.78352 4.79022 4.79993 4.80375 4.80582 4.80870 4.80972 4.82142 4.82556 4.83314 4.83438 4.84170 4.84230 4.84773 4.85459 4.85629 4.86104 4.86278 4.87043 4.87356 4.87708 4.89181 4.89636 4.90610 4.90787 4.91939 4.92013 4.92274 4.92412 4.92725 4.93223 4.93557 4.94771 4.94963 4.95746 4.96354 4.97074 4.97552 4.98195 4.98440 4.99336 4.99672 4.99880 5.00142 5.00710 5.00976 5.01235 5.01944 5.02411 5.02874 5.02954 5.03338 5.04260 5.04283 5.04852 5.05422 5.05808 5.06345 5.06640 5.06857 5.07323 5.07643 5.07823 5.08943 5.09464 5.09927 5.10390 5.10783 5.11136 5.11492 5.11863 5.11906 5.12203 5.12742 5.12812 5.12857 5.13212 5.13517 5.13713 5.14023 5.14261 5.14627 5.14862 5.15545 5.15750 5.16042 5.16511 5.16692 5.17231 5.17335 5.17752 5.18364 5.18661 5.19221 5.19537 5.19826 5.20088 5.20338 5.20480 5.21076 5.21190 5.21263 5.21605 5.21831 5.22265 5.22567 5.23249 5.23504 5.23738 5.24485 5.24684 5.25226 5.25800 5.26090 5.26736 5.27005 5.27315 5.28065 5.28671 5.29204 5.29878 5.30142 5.30558 5.31069 5.31422 5.31944 5.32195 5.32889 5.33106 5.33603 5.33767 5.35224 5.36005 5.36356 5.36861 5.37561 5.38004 5.38598 5.38955 5.39320 5.39821 5.40488 5.41038 5.41545 5.41647 5.42671 5.43814 5.44364 5.44465 5.44905 5.45110 5.45349 5.45428 5.45801 5.46173 5.46407 5.47355 5.47581 5.47800 5.48388 5.48903 5.49146 5.49671 5.50301 5.50615 5.50856 5.51171 5.51526 5.51754 5.52300 5.53041 5.53284 5.53647 5.53815 5.54410 5.54850 5.55358 5.55842 5.56245 5.56544 5.57450 5.58220 5.58964 5.59440 5.60286 5.60556 5.61116 5.61876 5.63542 5.64292 5.64457 5.65428 5.67296 5.67773 5.68546 5.69998 5.71536 5.72956 5.73614 5.74597 5.76274 5.76492 5.78310 5.79417 5.80278 5.80583 5.82757 5.83410 5.83700 5.85186 5.87660 5.90078 5.91406 5.92282 5.94556 5.96273 5.96513 5.98826 6.00683 6.01475 6.03104 6.04129 6.05285 6.09543 6.09900 6.13249 6.13712 6.20375 6.22234 6.24665 6.25308 6.29985 6.30692 6.30960 6.31260 6.33449 6.36158 6.39420 6.41047 6.41602 6.44410 6.50087 6.51220 6.51720 6.52813 6.57545 6.58158 6.60640 6.61139 6.62144 6.62357 6.63326 6.63574 6.66106 6.68426 6.69455 6.71987 6.72134 6.73416 6.75177 6.77496 6.81976 6.83929 6.85902 6.87890 6.90701 6.90936 6.92311 6.98274 7.00977 7.03324 7.05287 7.07251 7.08410 7.11585 7.14950 7.15495 7.25616 7.28255 7.29275 7.31722 7.34425 7.39891 21.90819 21.92649 21.96592 21.98842 22.15932 22.20189 22.20954 22.26955 22.29758 22.30579 22.31497 22.33308 22.37088 22.37572 22.39174 22.39355 22.41189 22.41983 22.44059 22.45735 22.52054 22.60910 22.67513 22.71519 22.72912 22.73584 22.74142 22.75238 22.75719 22.77488 22.78128 22.93772 22.97804 23.02470 23.07727 23.14654 31.73165 32.20475 42.39056 42.39968 42.44683 42.48893 42.50700 42.59071 42.67211 42.84204 106.66237 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 C C C C C C H H H H C C H H H C C C C C H C H H C H H H C O O C H H H Pd Na C H C H H O C O N H C H C O O C H O C H H H C H H H C H H C C C C H C H C H H O H C C C C H H H H H H H H H -0.152486 -0.114094 -0.184139 -0.180547 -0.216457 -0.105848 0.260136 0.069045 0.261407 0.240762 0.213145 -0.547417 0.200307 0.174675 0.200968 -0.244503 0.341544 -0.197661 -0.261435 -0.200301 0.250503 -0.137120 0.217726 0.245690 -0.637791 0.230096 0.166325 0.229363 0.185626 -0.433428 -0.461458 -0.535216 0.185823 0.204139 0.177173 0.198520 0.741517 -0.260645 0.288816 -0.416796 0.203289 0.245013 -0.230141 0.470154 -0.395900 -0.278358 0.267633 -0.160407 0.262453 0.269752 -0.461755 -0.451945 0.085738 0.098651 -0.393466 -0.394413 0.285428 0.197494 0.217085 -0.528440 0.123616 0.182868 0.187732 -0.533324 0.252254 0.248577 0.001584 -0.247221 -0.218845 -0.312446 0.252242 -0.256419 0.236701 0.181913 0.243100 0.237190 -0.340427 0.291452 -0.042374 -0.538211 -0.514991 -0.420441 0.197836 0.206788 0.206253 0.221612 0.154977 0.213058 0.229778 0.032521 0.218818 -0.00000 0.1549 5.0569 2.2889 5.5530 -270.8634 -289.3866 -273.8807 1.7000 -21.1456 -0.3882 7.1802 -11.3430 4.1629 1.7000 -21.1456 -0.3882 74.1836 113.0289 -31.9792 33.1812 -11.8970 64.6331 -30.7674 -0.3402 0.4959 38.4717 -20918.5305 -9761.1780 -5376.6328 129.9215 -1089.6439 -32.4682 -73.4799 43.1167 159.1976 -4913.5896 -4146.0481 -2526.3119 -80.6458 -71.0961 141.5392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXP-2-19 GFERNAN 2024-08-01T00:00:00.000 0 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-2343.429805 RMSD=5.641e-09 Dipole=0.060938,1.9895551,0.9005216 Quadrupole=5.3382861,-8.4332687,3.0949827,1.2639372,-15.7212655,-0.2885985 PG=C01 [X(C36H44N1Na1O8Pd1)] 0 5.269214 -0.789503 -1.908219 0 4.096959 -0.782723 -1.161268 0 3.584852 -1.968097 -0.60565 0 4.288749 -3.153049 -0.827675 0 5.470407 -3.154093 -1.577322 0 5.98225 -1.978976 -2.131361 0 5.646057 0.148314 -2.327482 0 3.556445 0.151257 -0.99037 0 3.924766 -4.096112 -0.417772 0 6.004358 -4.095887 -1.733514 0 2.278337 -1.910379 0.198072 0 7.251189 -1.9755 -2.940799 0 8.002683 -1.300797 -2.502407 0 7.691989 -2.980326 -2.999269 0 7.067134 -1.627106 -3.969016 0 2.374967 -0.876344 1.320537 0 1.28408 -0.086135 1.724828 0 3.575026 -0.729661 2.028065 0 1.416862 0.841222 2.759214 0 3.704006 0.186564 3.072648 0 4.43584 -1.338272 1.735235 0 2.629955 0.999005 3.447242 0 0.577863 1.49754 3.010456 0 4.659986 0.280712 3.595211 0 1.896001 -3.266102 0.794815 0 2.664504 -3.59883 1.508461 0 0.93392 -3.185087 1.319717 0 1.770805 -4.016749 0.002779 0 1.229739 -1.507903 -0.853535 0 1.011919 -0.245209 -1.037266 0 0.672036 -2.387122 -1.540273 0 2.75812 2.032775 4.534411 0 2.595519 3.046863 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3.526821 -0.652464 0 -4.737962 1.452938 -0.994428 0 -5.084265 1.066069 0.305565 0 -5.097029 0.604903 -2.050088 0 -5.76202 -0.128388 0.550422 0 -4.810907 1.707645 1.149913 0 -5.781223 -0.586197 -1.822686 0 -4.808838 0.876296 -3.069496 0 -6.112343 -0.963823 -0.517227 0 -6.024967 -0.41709 1.573433 0 -6.062116 -1.248521 -2.643365 0 -6.770566 -2.135024 -0.340914 0 -6.911796 -2.301764 0.601242 0 2.008937 4.085276 -0.317507 0 2.683847 5.15854 -1.160186 0 2.00241 4.482249 1.154913 0 2.675602 2.730246 -0.533118 0 3.73135 5.277605 -0.849051 0 2.660644 4.878729 -2.223276 0 2.16651 6.121401 -1.039751 0 1.452633 5.425153 1.295742 0 1.546339 3.6954 1.770202 0 3.039504 4.633256 1.490578 0 3.753637 2.825332 -0.332098 0 2.263824 1.957407 0.130152 0 2.544286 2.401387 -1.575674