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=6.log nprocshared=12 oldchk=6.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 7210.9698373304 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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1.35400 1.35805 1.36008 1.36555 1.36572 1.36777 1.36989 1.37099 1.37607 1.37949 1.38047 1.38284 1.38490 1.38787 1.39208 1.39350 1.39356 1.39785 1.39963 1.40101 1.40196 1.40537 1.40853 1.41169 1.41534 1.41613 1.41976 1.42222 1.42463 1.42586 1.42951 1.43317 1.43769 1.44112 1.44261 1.44377 1.44711 1.44986 1.45143 1.45371 1.45800 1.46028 1.46314 1.46655 1.47063 1.47309 1.47598 1.47748 1.47942 1.48090 1.48361 1.48804 1.49152 1.49333 1.49432 1.49831 1.50120 1.50327 1.50489 1.50817 1.51127 1.51556 1.51681 1.51890 1.52058 1.52208 1.52552 1.52970 1.53152 1.53237 1.53477 1.53743 1.54154 1.54300 1.54573 1.54702 1.54957 1.55088 1.55706 1.55793 1.55830 1.56066 1.56611 1.56871 1.56962 1.57169 1.57374 1.57600 1.57945 1.58285 1.58589 1.58736 1.58990 1.59142 1.59565 1.59887 1.60042 1.60118 1.60748 1.61133 1.61335 1.61469 1.61992 1.62069 1.62663 1.62840 1.63016 1.63166 1.63369 1.63783 1.63924 1.64071 1.64466 1.64578 1.64878 1.65045 1.65354 1.65642 1.66193 1.66333 1.66593 1.66902 1.67003 1.67215 1.67788 1.68057 1.68589 1.68748 1.68903 1.69456 1.69870 1.70109 1.70278 1.70636 1.70930 1.71199 1.71510 1.71801 1.72109 1.72332 1.72871 1.72949 1.73461 1.73907 1.74026 1.74372 1.74612 1.75114 1.75676 1.76061 1.76281 1.76367 1.76902 1.77046 1.77402 1.77970 1.78088 1.78517 1.79436 1.79643 1.80345 1.80526 1.81013 1.81293 1.81396 1.81598 1.82202 1.82459 1.82743 1.83356 1.83693 1.84031 1.84942 1.85300 1.85786 1.86035 1.86362 1.87221 1.87809 1.88335 1.88577 1.89025 1.89319 1.90286 1.90390 1.90722 1.91123 1.91894 1.92532 1.92815 1.93212 1.93681 1.94064 1.94583 1.94805 1.95146 1.95571 1.95903 1.96491 1.97078 1.97657 1.98176 1.98531 1.98651 1.98748 1.99322 1.99636 1.99981 2.00264 2.00649 2.00910 2.01282 2.01626 2.01846 2.02500 2.02849 2.03381 2.03939 2.04384 2.04945 2.05066 2.05869 2.06048 2.06193 2.06555 2.06771 2.07001 2.07644 2.07980 2.08105 2.08316 2.08736 2.09132 2.09447 2.09791 2.09892 2.10394 2.10831 2.11240 2.11473 2.11759 2.12354 2.12857 2.13445 2.13919 2.14007 2.14698 2.15199 2.15748 2.15863 2.16087 2.16522 2.16829 2.17352 2.18199 2.18407 2.18728 2.19599 2.19718 2.20006 2.20506 2.20748 2.21289 2.21891 2.22165 2.22474 2.23093 2.23316 2.23763 2.24234 2.24466 2.25161 2.25341 2.26302 2.26570 2.26896 2.27111 2.27403 2.27736 2.28207 2.28778 2.29100 2.29507 2.29634 2.30365 2.30778 2.31008 2.31734 2.31874 2.32934 2.33291 2.33519 2.33810 2.34978 2.35367 2.35975 2.36326 2.36664 2.37285 2.37925 2.38236 2.38644 2.39559 2.40226 2.40575 2.40996 2.41144 2.41611 2.42379 2.42395 2.42985 2.43219 2.43697 2.44711 2.45101 2.45555 2.45996 2.46045 2.46852 2.47117 2.47186 2.47488 2.47840 2.48250 2.48928 2.49383 2.49709 2.50208 2.50410 2.50721 2.51621 2.51874 2.52286 2.52613 2.52991 2.53501 2.53854 2.54302 2.54473 2.55044 2.55518 2.55978 2.56399 2.56701 2.57089 2.57289 2.57884 2.58033 2.58303 2.59214 2.59468 2.59899 2.60246 2.61162 2.61629 2.61945 2.62554 2.63047 2.63171 2.63960 2.64170 2.64399 2.64665 2.65079 2.65282 2.66036 2.66220 2.66596 2.67201 2.67383 2.67816 2.67832 2.68379 2.68685 2.68797 2.69234 2.69521 2.69859 2.70590 2.70999 2.71227 2.71879 2.72162 2.72225 2.72376 2.73245 2.73515 2.73771 2.74374 2.74437 2.74912 2.75212 2.75536 2.75746 2.75843 2.76174 2.76218 2.76426 2.76787 2.76881 2.77254 2.77504 2.77908 2.78653 2.78891 2.79296 2.79766 2.80077 2.80151 2.80349 2.80697 2.81126 2.81530 2.81694 2.81781 2.81945 2.82136 2.82502 2.82786 2.83111 2.83277 2.83417 2.83813 2.84253 2.84348 2.84482 2.84869 2.85230 2.85379 2.85893 2.86090 2.86224 2.86517 2.86962 2.87092 2.87410 2.87627 2.87743 2.88278 2.88609 2.88786 2.88799 2.89019 2.89270 2.89629 2.89795 2.90319 2.90481 2.90894 2.91056 2.91430 2.91469 2.91575 2.92107 2.92263 2.92338 2.92685 2.92881 2.93549 2.93868 2.94014 2.94451 2.94580 2.94853 2.94917 2.95241 2.95695 2.96008 2.96320 2.96428 2.97097 2.97240 2.97362 2.97721 2.97879 2.98174 2.98507 2.98687 2.99035 2.99307 2.99454 2.99642 3.00052 3.00276 3.00507 3.00634 3.00805 3.00923 3.01115 3.01424 3.01872 3.02087 3.02240 3.02485 3.02714 3.02980 3.03262 3.03510 3.04139 3.04187 3.04469 3.04661 3.05081 3.05348 3.05475 3.05850 3.06138 3.06489 3.06713 3.06761 3.07023 3.07565 3.07794 3.08030 3.08288 3.08557 3.08715 3.09064 3.09321 3.09873 3.09989 3.10233 3.10502 3.10695 3.10999 3.11471 3.11563 3.11906 3.12350 3.12380 3.12639 3.12985 3.13380 3.13480 3.14086 3.14416 3.14469 3.14655 3.14727 3.15285 3.15398 3.15884 3.16298 3.16420 3.16690 3.17165 3.17465 3.17898 3.18097 3.18281 3.18397 3.18651 3.18818 3.19429 3.20013 3.20107 3.20330 3.20704 3.20823 3.21219 3.21310 3.21550 3.21948 3.22064 3.22381 3.22510 3.22720 3.23127 3.23188 3.23304 3.23441 3.23760 3.24018 3.24243 3.24496 3.24797 3.24961 3.25174 3.25349 3.25635 3.25729 3.25948 3.26264 3.26549 3.26741 3.27219 3.27294 3.27380 3.27925 3.28073 3.28362 3.28797 3.28893 3.29176 3.29288 3.29669 3.30033 3.30275 3.30551 3.30741 3.30757 3.31315 3.31474 3.31551 3.31911 3.32211 3.32259 3.32722 3.32847 3.33078 3.33208 3.33620 3.33762 3.34028 3.34424 3.34516 3.34818 3.35269 3.35352 3.35463 3.35729 3.36290 3.36635 3.36660 3.36977 3.37395 3.37672 3.38357 3.38507 3.38681 3.39053 3.39400 3.39662 3.40042 3.40267 3.40672 3.40973 3.41055 3.41320 3.41879 3.41898 3.42070 3.42483 3.42652 3.42788 3.43085 3.43138 3.43509 3.44123 3.44321 3.44596 3.44861 3.44953 3.45306 3.45448 3.45912 3.45959 3.46062 3.46188 3.46559 3.46858 3.47047 3.47110 3.47567 3.47939 3.48243 3.48548 3.48631 3.48984 3.49130 3.49264 3.49551 3.50166 3.50389 3.50417 3.50670 3.50773 3.50930 3.51156 3.51382 3.51444 3.51682 3.52117 3.52325 3.52385 3.52496 3.52955 3.53263 3.53626 3.53907 3.54298 3.54641 3.54995 3.55286 3.55827 3.56029 3.56453 3.56780 3.57194 3.57530 3.57977 3.58152 3.58218 3.58484 3.58942 3.59429 3.59991 3.60234 3.60326 3.60625 3.60912 3.61272 3.61472 3.62080 3.62121 3.62666 3.63155 3.63407 3.63721 3.63969 3.64298 3.64586 3.64881 3.65288 3.65389 3.65782 3.65939 3.66255 3.66415 3.66592 3.67207 3.67380 3.67421 3.68096 3.68403 3.68554 3.68729 3.69145 3.69554 3.69847 3.70249 3.70407 3.70657 3.70876 3.71093 3.71469 3.72150 3.72374 3.72516 3.72557 3.73054 3.73413 3.73656 3.74094 3.74169 3.74797 3.75002 3.75260 3.75554 3.75956 3.76576 3.77157 3.77275 3.77624 3.77875 3.78041 3.78509 3.78639 3.79043 3.79455 3.80001 3.80443 3.80641 3.81027 3.81295 3.82047 3.82244 3.82568 3.83057 3.83445 3.83835 3.84220 3.84560 3.84723 3.85066 3.85356 3.85681 3.85973 3.86557 3.86667 3.87085 3.87347 3.87852 3.88004 3.88142 3.88382 3.88553 3.89053 3.89114 3.89432 3.89741 3.89943 3.90264 3.90545 3.91070 3.91229 3.91541 3.91713 3.92148 3.92635 3.92794 3.92962 3.93166 3.93742 3.93930 3.94109 3.94529 3.94827 3.95331 3.95662 3.95723 3.95923 3.96016 3.96671 3.96812 3.97257 3.97567 3.97820 3.98180 3.98232 3.98533 3.98810 3.99121 3.99273 3.99775 4.00021 4.00556 4.01027 4.01329 4.01432 4.01606 4.01832 4.02564 4.02714 4.02830 4.03305 4.03559 4.03959 4.04076 4.04279 4.04851 4.04987 4.05305 4.05634 4.06032 4.06214 4.06248 4.06492 4.06959 4.07189 4.07394 4.07607 4.07678 4.07820 4.08023 4.08813 4.09102 4.09181 4.09550 4.09659 4.09941 4.09968 4.10214 4.10576 4.10811 4.11303 4.11590 4.11998 4.12385 4.12465 4.12963 4.13209 4.13432 4.13869 4.13994 4.14183 4.14688 4.14908 4.14966 4.15277 4.15936 4.16071 4.16148 4.16609 4.16768 4.17134 4.17283 4.17417 4.17876 4.17970 4.18221 4.18560 4.18828 4.19107 4.19452 4.19825 4.20028 4.20195 4.20505 4.20979 4.21220 4.21587 4.21974 4.22571 4.23019 4.23307 4.23706 4.23920 4.24271 4.24482 4.24876 4.25262 4.25507 4.25774 4.26222 4.27030 4.27256 4.27618 4.28052 4.28284 4.28315 4.28916 4.29048 4.29330 4.29876 4.30173 4.30410 4.30934 4.31666 4.31821 4.32154 4.32581 4.32967 4.33165 4.33354 4.33900 4.34232 4.34804 4.35151 4.35579 4.35798 4.36023 4.36714 4.37662 4.37848 4.38190 4.39317 4.39843 4.40197 4.41023 4.41139 4.41320 4.41712 4.41949 4.42287 4.42667 4.43395 4.44245 4.44710 4.45174 4.45530 4.45584 4.46398 4.46587 4.47244 4.47483 4.47880 4.48233 4.48548 4.49155 4.49824 4.49882 4.50478 4.50716 4.51028 4.51249 4.51859 4.52376 4.52567 4.53029 4.53489 4.53767 4.54004 4.54537 4.54690 4.55300 4.55644 4.55963 4.56019 4.56702 4.56911 4.57195 4.58103 4.58365 4.58572 4.58930 4.59167 4.59479 4.59611 4.60672 4.60973 4.61016 4.61614 4.61942 4.62360 4.62834 4.63020 4.63398 4.63468 4.63735 4.64059 4.64315 4.64611 4.65058 4.65146 4.65691 4.66018 4.66412 4.66721 4.66844 4.67359 4.67792 4.68253 4.68556 4.68830 4.69195 4.69774 4.70083 4.70256 4.70929 4.71100 4.71493 4.72051 4.72268 4.72969 4.73124 4.73549 4.73892 4.73971 4.74322 4.74929 4.75543 4.75830 4.76112 4.76372 4.76902 4.77370 4.78002 4.78310 4.78854 4.79708 4.80067 4.80612 4.80775 4.81225 4.81843 4.82275 4.82851 4.83418 4.83821 4.83941 4.84141 4.84614 4.85198 4.85965 4.86101 4.86716 4.87094 4.87532 4.88112 4.89022 4.89796 4.90429 4.91361 4.91835 4.91957 4.92109 4.92321 4.92720 4.93045 4.93669 4.94431 4.94842 4.95444 4.95991 4.96964 4.97622 4.98404 4.98446 4.98698 4.99024 4.99682 4.99889 5.00528 5.00712 5.00924 5.01199 5.02528 5.02773 5.03138 5.03457 5.04217 5.04460 5.04906 5.05441 5.05683 5.06486 5.06622 5.07012 5.07272 5.07531 5.07754 5.09035 5.09320 5.09628 5.10062 5.10394 5.10632 5.11225 5.11657 5.11895 5.12143 5.12540 5.12759 5.12882 5.13216 5.13472 5.13534 5.13769 5.14365 5.14714 5.14913 5.15354 5.15901 5.16097 5.16529 5.16889 5.17137 5.17472 5.17921 5.18111 5.18742 5.18976 5.19169 5.19805 5.19860 5.20018 5.20557 5.20655 5.21086 5.21236 5.21390 5.21853 5.22092 5.22406 5.22910 5.23275 5.23608 5.24469 5.25059 5.25327 5.25851 5.26104 5.26866 5.27160 5.27722 5.28302 5.28608 5.29612 5.29887 5.30545 5.31051 5.31179 5.31689 5.31861 5.32215 5.32950 5.33179 5.33550 5.33795 5.34115 5.35084 5.36165 5.37100 5.37441 5.37691 5.38619 5.39031 5.39418 5.39609 5.41013 5.41410 5.41640 5.42083 5.42484 5.43456 5.44249 5.44311 5.44466 5.44871 5.45129 5.45828 5.45869 5.46167 5.46664 5.47196 5.47816 5.47890 5.48436 5.48918 5.49111 5.49989 5.50269 5.50457 5.50637 5.51440 5.51491 5.51763 5.52403 5.52628 5.53173 5.53484 5.53766 5.54224 5.55130 5.55318 5.55538 5.56029 5.56323 5.57599 5.58391 5.59118 5.59334 5.60258 5.60597 5.60868 5.62464 5.63299 5.64148 5.64585 5.66233 5.67256 5.68379 5.68805 5.70119 5.71679 5.72975 5.73805 5.74728 5.76371 5.76549 5.78419 5.79313 5.80259 5.80531 5.83230 5.83715 5.84061 5.85025 5.87624 5.90356 5.91455 5.92222 5.94313 5.96258 5.96574 5.98938 6.00910 6.01588 6.03267 6.04453 6.05741 6.09595 6.09738 6.13071 6.13435 6.20413 6.22051 6.24799 6.25307 6.29898 6.30563 6.30920 6.31381 6.33260 6.35733 6.39514 6.40851 6.41635 6.44418 6.49313 6.50271 6.51519 6.52816 6.57409 6.57813 6.60475 6.61103 6.62102 6.62334 6.63504 6.64168 6.66262 6.68492 6.69593 6.71889 6.72112 6.73240 6.75168 6.77539 6.82880 6.83987 6.85867 6.87781 6.90919 6.90970 6.92249 6.97918 7.00984 7.03144 7.05185 7.07548 7.08547 7.11662 7.14901 7.15500 7.25544 7.28024 7.29047 7.30662 7.34345 7.39201 21.90692 21.92331 21.98200 22.01350 22.15855 22.20796 22.21049 22.27436 22.29110 22.30434 22.31891 22.34160 22.37059 22.37830 22.39118 22.39745 22.41562 22.42926 22.44107 22.45675 22.57390 22.61550 22.68860 22.71661 22.73041 22.73845 22.74082 22.75229 22.75738 22.77784 22.78093 22.94031 22.97727 23.02467 23.07173 23.14671 31.72106 32.19859 42.38696 42.40574 42.44531 42.49257 42.51897 42.60074 42.69218 42.83942 106.66042 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 -0.151763 -0.113111 -0.186612 -0.181572 -0.215563 -0.105949 0.260159 0.067441 0.260933 0.240773 0.219998 -0.547460 0.200991 0.200293 0.174686 -0.247595 0.331063 -0.194973 -0.268360 -0.202803 0.250453 -0.132162 0.219892 0.245581 -0.615262 0.148230 0.228584 0.229684 0.180593 -0.431190 -0.458991 -0.535473 0.176965 0.186154 0.203614 0.208885 0.739068 -0.264405 0.293569 -0.416745 0.190626 0.247247 -0.229810 0.467685 -0.395326 -0.282416 0.267953 -0.149142 0.261801 0.260307 -0.460398 -0.450606 0.057558 0.109632 -0.380229 -0.375601 0.285730 0.210862 0.177117 -0.567791 0.182578 0.176276 0.193381 -0.532009 0.253660 0.243391 0.032971 -0.294076 -0.245466 -0.295586 0.263985 -0.226681 0.243226 0.163283 0.242754 0.235734 -0.337269 0.290040 -0.045804 -0.511478 -0.418099 -0.537698 0.153745 0.212954 0.220558 0.217146 0.229009 0.035969 0.197569 0.206694 0.206424 -0.00000 0.1468 4.9584 2.7989 5.6957 -270.8300 -289.7037 -274.3007 2.0093 -21.2555 -2.2922 7.4481 -11.4256 3.9774 2.0093 -21.2555 -2.2922 81.7131 116.1189 -41.5706 27.2084 -7.4591 61.7239 -30.5587 2.6535 9.8715 39.2725 -20097.9524 -9796.2187 -5390.6546 103.2010 -1046.8501 -13.3179 -74.6177 55.8816 168.8193 -4784.0155 -4063.9277 -2594.1934 -87.0840 -85.6713 152.0210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-2-42 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=-2343.4282835 RMSD=2.469e-09 Dipole=0.0577377,1.9507772,1.1011788 Quadrupole=5.5375168,-8.4946444,2.9571276,1.4938395,-15.8029156,-1.7041816 PG=C01 [X(C36H44N1Na1O8Pd1)] 0 5.354295 -0.54581 -1.737314 0 4.136762 -0.61448 -1.070205 0 3.608828 -1.848261 -0.651263 0 4.344039 -3.002681 -0.925404 0 5.571328 -2.92783 -1.593747 0 6.098773 -1.704708 -2.012746 0 5.742518 0.428006 -2.050771 0 3.571925 0.296181 -0.855927 0 3.9695 -3.98084 -0.620642 0 6.129173 -3.84732 -1.793281 0 2.253213 -1.870946 0.068313 0 7.416538 -1.6192 -2.735005 0 7.292637 -1.187906 -3.740558 0 8.127237 -0.975217 -2.194321 0 7.876787 -2.610565 -2.847932 0 2.269984 -0.943246 1.284187 0 1.147269 -0.199814 1.690108 0 3.424754 -0.84906 2.07165 0 1.209562 0.64125 2.802025 0 3.481547 -0.023112 3.195035 0 4.308929 -1.423768 1.78004 0 2.379097 0.750011 3.57027 0 0.349449 1.268408 3.056611 0 4.404196 0.033128 3.779321 0 1.844352 -3.277833 0.508936 0 0.84415 -3.249027 0.964074 0 1.787705 -3.952995 -0.355477 0 2.559878 -3.671279 1.246293 0 1.27024 -1.379501 -1.009018 0 1.039316 -0.107811 -1.084117 0 0.778356 -2.194487 -1.814245 0 2.432881 1.693118 4.742744 0 3.402692 1.640085 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