Gaussian 09 GINC-G20 ANNA Molecule Name AM64L-G09RevD.01 RB3LYP GenECP FTS # opt=(calcfc,ts,noeigen,maxstep=5) freq=noraman b3lyp/genecp scrf=(cpcm,solvent=acetonitrile) int=ultrafine scf=xqc /opt/g09/g09 Output=P01_J191_Rh_formate_ACN_DA_CH3CHins_TS.log -19.18625 -19.17125 -19.17125 -19.17017 -19.16991 -19.16959 -19.16936 -19.16918 -19.16872 -19.12944 -14.36184 -10.31756 -10.31700 -10.31611 -10.31569 -10.31384 -10.25696 -10.24470 -10.22651 -10.22570 -10.22474 -10.20524 -10.19577 -10.19107 -10.18939 -10.18793 -10.18757 -10.18601 -10.17346 -3.14420 -3.13007 -1.94735 -1.94639 -1.93749 -1.93494 -1.93447 -1.91288 -1.09836 -1.09202 -1.08698 -1.08616 -1.08526 -1.00947 -1.00758 -1.00491 -1.00372 -1.00284 -0.93021 -0.86160 -0.81868 -0.78978 -0.77665 -0.74813 -0.73374 -0.71237 -0.67705 -0.62340 -0.61573 -0.61075 -0.60607 -0.60521 -0.60498 -0.59836 -0.56044 -0.52645 -0.52054 -0.51653 -0.50913 -0.50797 -0.50551 -0.50349 -0.49956 -0.49587 -0.49167 -0.48639 -0.48278 -0.47462 -0.47196 -0.46888 -0.46080 -0.46048 -0.46047 -0.45022 -0.44377 -0.44254 -0.44201 -0.42977 -0.42594 -0.42489 -0.42114 -0.41873 -0.41448 -0.39505 -0.37704 -0.37255 -0.37202 -0.36785 -0.36258 -0.36120 -0.35795 -0.35515 -0.35204 -0.35195 -0.34870 -0.34285 -0.33403 -0.33220 -0.32752 -0.32663 -0.32414 -0.32401 -0.31552 -0.31450 -0.31186 -0.30202 -0.29845 -0.27618 -0.27163 -0.27045 -0.26988 -0.26009 -0.25500 -0.22682 -0.22659 -0.22631 -0.21082 -0.10266 -0.07249 -0.06869 -0.05012 -0.00782 -0.00387 -0.00193 -0.00020 0.00615 0.01369 0.01679 0.01690 0.01716 0.03450 0.03544 0.04345 0.05574 0.05666 0.06182 0.08839 0.10536 0.12159 0.12310 0.13483 0.13568 0.14057 0.14062 0.14606 0.14640 0.15265 0.15459 0.16183 0.16607 0.16858 0.16897 0.16938 0.17147 0.17317 0.17948 0.18177 0.18499 0.18891 0.19157 0.19616 0.19929 0.20853 0.21736 0.22923 0.23198 0.25052 0.25319 0.25640 0.26732 0.27823 0.29344 0.29968 0.30561 0.31130 0.32056 0.32861 0.33336 0.33543 0.33938 0.34623 0.35614 0.35975 0.36167 0.37164 0.37944 0.38878 0.40280 0.41326 0.42666 0.46822 0.47696 0.48144 0.49796 0.50800 0.51443 0.51890 0.52963 0.53130 0.53682 0.53847 0.54161 0.54646 0.55340 0.56031 0.56293 0.56986 0.57518 0.57917 0.58238 0.58303 0.58634 0.59016 0.59301 0.59628 0.60246 0.60665 0.60770 0.61387 0.62370 0.63362 0.63525 0.63853 0.64138 0.64619 0.65229 0.66398 0.67094 0.67718 0.68843 0.69178 0.70393 0.71321 0.71813 0.73601 0.74469 0.75275 0.76679 0.77374 0.77698 0.78698 0.79406 0.79971 0.81380 0.82283 0.82578 0.82957 0.83353 0.83492 0.83613 0.83809 0.83896 0.84048 0.84443 0.84666 0.84919 0.86165 0.86391 0.87224 0.87660 0.88571 0.89111 0.89383 0.89942 0.91174 0.91309 0.92217 0.93032 0.93667 0.94316 0.94691 0.95443 0.96211 0.97736 0.97962 0.98248 0.98730 0.99467 0.99818 1.00410 1.00588 1.01817 1.02277 1.02947 1.03267 1.04713 1.04823 1.06181 1.06921 1.07050 1.09029 1.09389 1.09487 1.11642 1.12299 1.12658 1.13217 1.13855 1.14059 1.14495 1.15204 1.16798 1.18099 1.18959 1.19692 1.21960 1.22058 1.23256 1.24025 1.25640 1.27205 1.28101 1.29530 1.30012 1.31008 1.31730 1.33045 1.34562 1.35503 1.36306 1.38039 1.39638 1.40709 1.41463 1.42181 1.42218 1.42799 1.43285 1.44441 1.45072 1.45717 1.46010 1.47456 1.48550 1.48648 1.48681 1.49091 1.49594 1.50351 1.50484 1.51319 1.52024 1.53061 1.54066 1.54382 1.55716 1.56507 1.57477 1.59125 1.63486 1.65152 1.65908 1.66682 1.67702 1.68112 1.70243 1.70291 1.70910 1.71578 1.72960 1.73757 1.73987 1.74484 1.75623 1.75955 1.77317 1.78382 1.79154 1.79514 1.80710 1.81131 1.81912 1.82252 1.82917 1.83758 1.84306 1.86424 1.87397 1.87688 1.88180 1.90341 1.90638 1.91281 1.91815 1.92052 1.92926 1.93279 1.93624 1.94570 1.95137 1.97091 1.98344 1.98900 1.99306 1.99873 2.01520 2.01846 2.02763 2.02969 2.03444 2.04256 2.05684 2.06248 2.09739 2.10665 2.11162 2.12103 2.12807 2.13887 2.14416 2.14865 2.15293 2.16869 2.17470 2.18084 2.19713 2.20123 2.20557 2.20799 2.21193 2.21598 2.22098 2.22703 2.22893 2.25235 2.26475 2.28083 2.28681 2.30826 2.31148 2.32174 2.33748 2.34215 2.34722 2.34982 2.35648 2.36716 2.39298 2.41054 2.42072 2.45620 2.50069 2.51306 2.51666 2.52692 2.54211 2.54851 2.57575 2.59755 2.60350 2.64163 2.65477 2.65879 2.65952 2.66077 2.67102 2.69205 2.70815 2.71579 2.73846 2.73945 2.75515 2.75852 2.79276 2.85514 2.87387 2.87829 2.88186 2.88542 2.88888 2.89286 2.89818 2.90167 2.92592 2.94069 2.99208 3.03035 3.04141 3.04647 3.05276 3.09159 3.11291 3.17037 3.24579 3.40803 6.96125 9.34603 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 Rh Rh O C O H O C O H O C O H O C O H C C O O C H H H H C C H H H C C C C H C H C H H H N C C H H H H C H H H 0.382133 0.426193 -0.473423 0.438279 -0.464334 0.168957 -0.472536 0.438506 -0.464175 0.167998 -0.469567 0.435378 -0.465841 0.169966 -0.470545 0.437482 -0.467755 0.169079 -0.426735 0.664035 -0.503701 -0.448567 -0.220827 0.175058 0.172524 0.181381 0.266026 -0.324234 -0.291388 0.250751 0.202125 0.184128 0.173433 -0.186335 -0.176029 -0.153504 0.193179 -0.146320 0.155238 -0.134117 0.150348 0.149960 0.151502 -0.265866 0.244018 -0.511472 0.235653 0.235656 0.235753 0.226644 -0.460566 0.176689 0.170991 0.168775 0.00000 0.0334 3.7355 0.1276 3.7378 -128.5827 -179.8068 -198.4706 -4.2382 3.1090 -2.7135 40.3706 -10.8534 -29.5172 -4.2382 3.1090 -2.7135 560.2426 -33.0544 19.5363 2.5821 28.1515 52.8913 37.5023 24.4763 -30.7630 13.1719 -6865.0976 -3005.8083 -2949.0272 302.8211 316.6681 78.6091 101.9364 -85.6925 -49.7135 -2397.2703 -2317.7756 -1003.8423 -20.6833 82.2586 -79.2257 PT234471.400S 2020-03-18T16:06:15.000+01:00 0.000 0.000 0.000 0.000 0.000 0.000 705.829 12.536 448.739 20.379 -28.541 494.179 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 8 9 11 12 13 15 16 17 19 20 21 22 23 28 29 33 34 35 36 38 40 44 45 46 51 Rh Rh O C O O C O O C O O C O C C O O C C C C C C C C C N C C C 0.382133 0.426193 -0.473423 0.607236 -0.464334 -0.472536 0.606504 -0.464175 -0.469567 0.605344 -0.465841 -0.470545 0.606561 -0.467755 -0.160709 0.664035 -0.503701 -0.448567 0.308135 0.153162 0.094865 0.173433 0.006844 -0.020791 -0.003156 0.003639 0.017386 -0.265866 0.244018 0.195590 0.055889 0.00000 -19.18831 -19.17217 -19.17190 -19.17081 -19.17041 -19.16998 -19.16996 -19.16965 -19.16917 -19.13267 -14.36236 -10.31821 -10.31758 -10.31710 -10.31652 -10.31603 -10.25736 -10.23654 -10.23618 -10.22771 -10.22483 -10.20711 -10.19550 -10.19299 -10.19258 -10.18964 -10.18910 -10.18847 -10.17927 -3.14481 -3.13124 -1.94804 -1.94700 -1.93842 -1.93595 -1.93557 -1.91395 -1.10132 -1.09266 -1.08759 -1.08678 -1.08581 -1.01178 -1.00999 -1.00549 -1.00415 -1.00332 -0.93074 -0.86516 -0.82021 -0.78860 -0.77685 -0.75034 -0.73641 -0.71643 -0.67302 -0.62415 -0.61637 -0.61277 -0.60723 -0.60572 -0.60548 -0.59871 -0.56049 -0.52855 -0.52114 -0.51729 -0.51005 -0.50870 -0.50613 -0.50469 -0.50184 -0.49644 -0.48833 -0.48728 -0.48331 -0.47768 -0.47353 -0.46963 -0.46252 -0.46064 -0.46063 -0.45058 -0.44401 -0.44264 -0.43896 -0.43115 -0.42777 -0.42550 -0.42330 -0.42061 -0.41037 -0.39385 -0.37907 -0.37475 -0.37185 -0.36436 -0.36255 -0.36205 -0.35870 -0.35267 -0.35260 -0.35154 -0.34989 -0.34639 -0.33463 -0.33361 -0.32829 -0.32742 -0.32485 -0.32463 -0.31630 -0.31505 -0.31230 -0.30285 -0.30067 -0.27896 -0.27250 -0.27168 -0.27139 -0.26168 -0.25667 -0.22750 -0.22715 -0.22706 -0.21644 -0.08366 -0.07255 -0.06896 -0.05056 -0.00890 -0.00470 -0.00280 -0.00099 0.00539 0.01319 0.01662 0.01669 0.01710 0.03388 0.03513 0.04021 0.05446 0.05604 0.06192 0.08861 0.10434 0.11931 0.12366 0.13351 0.13521 0.13636 0.14130 0.14407 0.14575 0.15146 0.15264 0.16056 0.16246 0.16727 0.16740 0.16904 0.17096 0.17188 0.17582 0.17906 0.18409 0.18628 0.19132 0.19407 0.20149 0.20318 0.21596 0.22770 0.23324 0.24837 0.25113 0.25467 0.26689 0.27530 0.29157 0.29799 0.30568 0.31374 0.31988 0.32811 0.33109 0.33335 0.33712 0.34341 0.35585 0.35965 0.36148 0.37157 0.37873 0.38737 0.39914 0.41164 0.42369 0.46760 0.48005 0.48418 0.49955 0.51018 0.51576 0.51835 0.52643 0.52961 0.53813 0.53892 0.54215 0.54490 0.55856 0.56258 0.56784 0.56956 0.57526 0.57832 0.58257 0.58485 0.58593 0.59130 0.59412 0.59649 0.60213 0.60517 0.60926 0.61411 0.62137 0.63198 0.63779 0.64001 0.64145 0.65063 0.65243 0.66286 0.66811 0.67954 0.68774 0.69461 0.70488 0.71911 0.72616 0.73569 0.74177 0.75672 0.76878 0.77061 0.77608 0.78423 0.79589 0.79911 0.80892 0.81587 0.82911 0.82999 0.83300 0.83376 0.83510 0.83795 0.83855 0.83949 0.84458 0.84791 0.84924 0.86259 0.86682 0.87274 0.87735 0.88494 0.88673 0.89245 0.89825 0.90787 0.91211 0.91952 0.92277 0.93420 0.93703 0.94017 0.95547 0.96071 0.97103 0.97967 0.98185 0.98403 0.98906 0.99543 1.00934 1.01357 1.02001 1.02410 1.02849 1.03476 1.03929 1.05354 1.05679 1.06349 1.07018 1.08049 1.08376 1.09500 1.11349 1.11869 1.12461 1.12853 1.13174 1.13770 1.14517 1.14699 1.16341 1.17311 1.18371 1.19522 1.21575 1.22241 1.22779 1.24119 1.24892 1.27145 1.28006 1.29885 1.30215 1.30663 1.32167 1.32932 1.33751 1.34913 1.35833 1.38049 1.39240 1.40882 1.41655 1.42061 1.42402 1.42763 1.43104 1.44246 1.44809 1.45381 1.46593 1.46802 1.47992 1.48265 1.48624 1.48754 1.49764 1.50458 1.50553 1.50832 1.51446 1.53015 1.54091 1.54610 1.55274 1.56099 1.56423 1.59345 1.62816 1.65611 1.66271 1.67611 1.67951 1.69306 1.70141 1.70353 1.71115 1.72066 1.73615 1.73844 1.74254 1.74532 1.74759 1.76598 1.77608 1.78729 1.79187 1.79487 1.81099 1.81363 1.82197 1.82825 1.83239 1.84584 1.85887 1.86375 1.87392 1.87670 1.89080 1.90193 1.90593 1.91248 1.91905 1.92033 1.92991 1.93165 1.93611 1.94703 1.94987 1.96699 1.97771 1.98605 1.99399 1.99934 2.01206 2.01901 2.02663 2.02955 2.03641 2.04298 2.05295 2.06356 2.09315 2.10428 2.11479 2.11974 2.12431 2.13549 2.14028 2.14829 2.15418 2.16594 2.17474 2.18082 2.19004 2.20059 2.20140 2.20745 2.21174 2.21412 2.21981 2.22395 2.23202 2.24983 2.26589 2.28138 2.28863 2.31052 2.31545 2.32324 2.33860 2.34176 2.34716 2.34971 2.35621 2.36740 2.38863 2.39556 2.41616 2.43634 2.49593 2.51316 2.51557 2.53335 2.54251 2.56666 2.57296 2.59766 2.60225 2.64209 2.65472 2.65772 2.65903 2.66140 2.67864 2.69568 2.70182 2.71594 2.73860 2.73956 2.75135 2.75700 2.79417 2.85327 2.87375 2.87705 2.88048 2.88410 2.88718 2.89090 2.89760 2.90235 2.92579 2.93725 2.99166 3.02887 3.04040 3.04558 3.05256 3.09094 3.11819 3.16236 3.24540 3.40673 7.11711 9.30470 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 Rh Rh O C O H O C O H O C O H O C O H C C O O C H H H H C C H H H C C C C H C H C H H H N C C H H H H C H H H 0.372051 0.429712 -0.472843 0.438678 -0.465002 0.169549 -0.472284 0.438356 -0.464158 0.168590 -0.468745 0.436700 -0.468166 0.170889 -0.469871 0.438834 -0.468953 0.170040 -0.438572 0.675706 -0.498886 -0.449953 -0.222357 0.176831 0.173953 0.182944 0.320039 -0.374132 -0.278361 0.244142 0.187785 0.181580 0.171593 -0.176639 -0.172662 -0.153389 0.196285 -0.146742 0.155789 -0.131672 0.152541 0.152303 0.153567 -0.264239 0.242335 -0.511329 0.235957 0.235811 0.235852 0.217967 -0.454717 0.168637 0.164987 0.163672 0.00000 -0.0087 2.9866 0.1440 2.9901 -126.2263 -183.8486 -197.6610 -1.8180 1.3657 -4.4172 43.0190 -14.6033 -28.4157 -1.8180 1.3657 -4.4172 557.8573 -52.8217 3.1620 17.7533 39.1689 46.7595 36.3988 34.4347 -2.0507 13.8735 -7101.6701 -2829.4542 -2798.4026 415.0525 168.9620 127.3361 34.9912 -59.4056 -39.9091 -2455.9751 -2377.6688 -1030.2586 -3.6768 21.3460 -107.2390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1725.8851748 4.468E-9 2.192E-6 31.6118228,-17.5133937,-14.098429,1.8133461,-3.8873991,-6.0351394 C01 [X(C18H23N1O10Rh2)] 0.0639643 -0.9795271 0.6483373 596.0043 AuxInfo=1/0/N:51,23,29,40,36,38,34,35,28,33,19,20,21,22,27;46,45,44;4,3,5;8,7,9;12,11,13;16,15,17;1;2/E:(5,6)(7,8);;4*(2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.2;2.2,3.1;4*1.3,2-1,3-1;;/rA:54RhRhOC3OHOC3OHOC3OHOC3OHC3C3O1OCHHHH2CCHHHC3C3C3C3HC3HC3HHHN1C2CHHHHCHHH/rB:s1;s2;s3;s1s4;s4;s2;s7;s1s8;s8;s2;s11;s1s12;s12;s2;s15;s1s16;s16;;s19;s20;s20;s22;s23;s23;s23;s19;s27;s28;s28;s29;s29;s19;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;;s44;s45;s46;s46;s46;s28;s29;s51;s51;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G20 ANNA Molecule Name AM64L-G09RevD.01 RB3LYP GenECP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 1/5=1,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,72=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3 4/5=101/1 5/5=2,8=3,13=1,53=2,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,8=5,10=4,11=1,30=1/3 99//99 Molecule Name Redundant internal coordinates found in file. Structure from the checkpoint file: "/opt/net_scratch/Gau-27819.chk" PT52166.500S 2020-03-18T17:55:33.000+01:00 549.313 9.607 370.111 -9.494 4.165 394.165 681.003 30.093 415.875 5.426 9.428 462.538 -19.18831 -19.17217 -19.17190 -19.17081 -19.17041 -19.16998 -19.16996 -19.16965 -19.16917 -19.13267 -14.36236 -10.31821 -10.31758 -10.31710 -10.31652 -10.31603 -10.25736 -10.23654 -10.23618 -10.22771 -10.22483 -10.20711 -10.19550 -10.19299 -10.19258 -10.18964 -10.18910 -10.18847 -10.17927 -3.14481 -3.13124 -1.94805 -1.94700 -1.93842 -1.93595 -1.93557 -1.91395 -1.10132 -1.09266 -1.08759 -1.08678 -1.08581 -1.01178 -1.00999 -1.00549 -1.00415 -1.00332 -0.93074 -0.86516 -0.82021 -0.78860 -0.77685 -0.75034 -0.73641 -0.71643 -0.67302 -0.62415 -0.61637 -0.61277 -0.60723 -0.60572 -0.60548 -0.59871 -0.56049 -0.52855 -0.52114 -0.51729 -0.51005 -0.50870 -0.50613 -0.50469 -0.50184 -0.49644 -0.48833 -0.48728 -0.48331 -0.47768 -0.47353 -0.46963 -0.46252 -0.46064 -0.46063 -0.45058 -0.44401 -0.44264 -0.43896 -0.43115 -0.42777 -0.42550 -0.42330 -0.42061 -0.41037 -0.39385 -0.37907 -0.37475 -0.37185 -0.36436 -0.36255 -0.36205 -0.35870 -0.35267 -0.35260 -0.35154 -0.34989 -0.34639 -0.33463 -0.33361 -0.32829 -0.32742 -0.32485 -0.32463 -0.31630 -0.31505 -0.31230 -0.30285 -0.30067 -0.27896 -0.27250 -0.27168 -0.27139 -0.26168 -0.25667 -0.22750 -0.22715 -0.22706 -0.21644 -0.08366 -0.07255 -0.06896 -0.05056 -0.00890 -0.00470 -0.00280 -0.00099 0.00539 0.01319 0.01662 0.01669 0.01710 0.03388 0.03513 0.04021 0.05446 0.05604 0.06192 0.08861 0.10434 0.11931 0.12366 0.13351 0.13521 0.13636 0.14130 0.14407 0.14575 0.15146 0.15264 0.16056 0.16246 0.16727 0.16740 0.16904 0.17096 0.17188 0.17582 0.17906 0.18409 0.18628 0.19132 0.19407 0.20149 0.20318 0.21596 0.22770 0.23324 0.24837 0.25113 0.25467 0.26689 0.27530 0.29157 0.29799 0.30568 0.31374 0.31988 0.32811 0.33109 0.33335 0.33712 0.34341 0.35585 0.35965 0.36148 0.37157 0.37873 0.38737 0.39914 0.41164 0.42369 0.46760 0.48005 0.48418 0.49955 0.51018 0.51576 0.51835 0.52643 0.52961 0.53813 0.53892 0.54215 0.54490 0.55856 0.56258 0.56784 0.56956 0.57526 0.57832 0.58257 0.58485 0.58593 0.59130 0.59412 0.59649 0.60213 0.60517 0.60926 0.61411 0.62137 0.63198 0.63779 0.64001 0.64145 0.65063 0.65243 0.66286 0.66811 0.67954 0.68774 0.69461 0.70488 0.71911 0.72616 0.73569 0.74177 0.75672 0.76878 0.77061 0.77608 0.78423 0.79589 0.79911 0.80892 0.81587 0.82911 0.82999 0.83300 0.83376 0.83510 0.83795 0.83855 0.83949 0.84458 0.84791 0.84924 0.86259 0.86682 0.87274 0.87735 0.88494 0.88673 0.89245 0.89825 0.90787 0.91211 0.91952 0.92277 0.93420 0.93703 0.94017 0.95547 0.96071 0.97103 0.97967 0.98185 0.98403 0.98906 0.99543 1.00934 1.01357 1.02001 1.02410 1.02849 1.03476 1.03929 1.05354 1.05679 1.06349 1.07018 1.08049 1.08376 1.09500 1.11349 1.11869 1.12461 1.12853 1.13174 1.13770 1.14517 1.14699 1.16341 1.17311 1.18371 1.19522 1.21575 1.22241 1.22779 1.24119 1.24892 1.27145 1.28006 1.29885 1.30215 1.30663 1.32167 1.32932 1.33751 1.34913 1.35833 1.38049 1.39240 1.40882 1.41655 1.42061 1.42402 1.42763 1.43104 1.44246 1.44809 1.45381 1.46593 1.46802 1.47992 1.48265 1.48624 1.48754 1.49764 1.50458 1.50553 1.50832 1.51446 1.53015 1.54091 1.54610 1.55274 1.56099 1.56423 1.59345 1.62816 1.65611 1.66271 1.67611 1.67951 1.69306 1.70141 1.70353 1.71115 1.72066 1.73615 1.73844 1.74254 1.74532 1.74759 1.76598 1.77608 1.78729 1.79187 1.79487 1.81099 1.81363 1.82197 1.82825 1.83239 1.84584 1.85887 1.86375 1.87392 1.87670 1.89080 1.90193 1.90593 1.91248 1.91905 1.92033 1.92991 1.93165 1.93611 1.94703 1.94987 1.96699 1.97771 1.98605 1.99399 1.99934 2.01206 2.01901 2.02663 2.02955 2.03641 2.04298 2.05295 2.06356 2.09315 2.10428 2.11479 2.11974 2.12431 2.13549 2.14028 2.14829 2.15418 2.16594 2.17474 2.18082 2.19004 2.20059 2.20140 2.20745 2.21174 2.21412 2.21981 2.22395 2.23202 2.24983 2.26589 2.28138 2.28863 2.31052 2.31545 2.32324 2.33860 2.34176 2.34716 2.34971 2.35621 2.36740 2.38863 2.39556 2.41616 2.43634 2.49593 2.51316 2.51557 2.53335 2.54251 2.56666 2.57296 2.59766 2.60225 2.64209 2.65472 2.65772 2.65903 2.66140 2.67864 2.69568 2.70182 2.71594 2.73860 2.73956 2.75135 2.75700 2.79417 2.85327 2.87375 2.87705 2.88048 2.88410 2.88718 2.89090 2.89760 2.90235 2.92579 2.93725 2.99166 3.02887 3.04040 3.04558 3.05256 3.09094 3.11819 3.16236 3.24540 3.40673 7.11711 9.30470 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 Rh Rh O C O H O C O H O C O H O C O H C C O O C H H H H C C H H H C C C C H C H C H H H N C C H H H H C H H H 0.372050 0.429711 -0.472843 0.438678 -0.465002 0.169549 -0.472284 0.438356 -0.464158 0.168590 -0.468745 0.436699 -0.468166 0.170889 -0.469871 0.438834 -0.468953 0.170040 -0.438570 0.675706 -0.498887 -0.449952 -0.222357 0.176831 0.173953 0.182944 0.320039 -0.374132 -0.278361 0.244142 0.187785 0.181580 0.171594 -0.176638 -0.172662 -0.153390 0.196285 -0.146743 0.155789 -0.131672 0.152541 0.152303 0.153567 -0.264239 0.242335 -0.511329 0.235957 0.235811 0.235852 0.217967 -0.454718 0.168637 0.164987 0.163672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 8 9 11 12 13 15 16 17 19 20 21 22 23 28 29 33 34 35 36 38 40 44 45 46 51 Rh Rh O C O O C O O C O O C O C C O O C C C C C C C C C N C C C 0.372050 0.429711 -0.472843 0.608227 -0.465002 -0.472284 0.606946 -0.464158 -0.468745 0.607588 -0.468166 -0.469871 0.608874 -0.468953 -0.118532 0.675706 -0.498887 -0.449952 0.311370 0.087977 0.091004 0.171594 0.019646 -0.016873 -0.000848 0.005561 0.021894 -0.264239 0.242335 0.196290 0.042579 0.00000 -0.0087 2.9866 0.1440 2.9901 -126.2263 -183.8486 -197.6610 -1.8180 1.3657 -4.4172 43.0190 -14.6033 -28.4157 -1.8180 1.3657 -4.4172 557.8573 -52.8217 3.1620 17.7533 39.1689 46.7594 36.3989 34.4347 -2.0507 13.8735 -7101.6732 -2829.4542 -2798.4027 415.0526 168.9623 127.3360 34.9911 -59.4055 -39.9092 -2455.9753 -2377.6692 -1030.2586 -3.6769 21.3460 -107.2390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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