%chk=LO-int3b-cis-trans.chk %nprocshared=8 %mem=22GB #p opt freq=noraman b97d3/gen pseudo=read nosymm LO-int3b-cis-trans -1 1 Al -4.87367700 7.93038100 -0.74227300 N -6.64956600 9.19279800 -1.00592200 O -4.14284600 9.32812500 0.15193200 O -5.82820700 6.83232700 0.33536700 O -2.94749700 7.12350000 -0.68680300 O -4.92301900 7.59599700 -2.51676500 C -4.44725600 10.58318400 0.42189000 C -3.78191500 11.28327900 1.44786700 C -4.06091700 12.60904300 1.74597500 C -5.04271600 13.26047800 1.01423500 C -5.74598800 12.61029400 0.01390900 C -5.45085800 11.28035900 -0.28596600 H -3.52431600 13.11258100 2.53746500 H -6.52183000 13.13356100 -0.53127400 C -5.60581600 8.02177300 -3.56363700 C -6.89385700 8.58728600 -3.43561500 C -7.59729900 9.04484200 -4.54946800 C -7.03344500 8.93064400 -5.80852100 C -5.77427800 8.37800500 -5.98455700 C -5.07902300 7.93632500 -4.86785600 C -7.40944400 9.24367800 0.27792400 H -8.58267000 9.47887400 -4.43314200 H -5.33143200 8.29449700 -6.96681200 C -7.07247000 6.79121700 0.79372700 C -7.93523900 7.91232300 0.74269900 C -9.25165900 7.83741400 1.19829500 C -9.72854700 6.65615600 1.73659600 C -8.91583300 5.53955400 1.83289800 C -7.61080100 5.61936000 1.36661900 C -6.20059900 10.57031300 -1.38408400 H -9.89507200 8.70658200 1.14229900 H -9.28018600 4.61601900 2.25953000 C -7.53016700 8.63021800 -2.07416600 H -7.79834900 7.61876100 -1.75837600 H -8.45909000 9.21388500 -2.11492400 H -7.07510400 11.16590400 -1.67568300 H -6.73736600 9.65064200 1.03510300 H -8.24200600 9.95119200 0.17192000 H -5.57316800 10.46652700 -2.27336200 C -1.94156000 8.06689700 -0.86420400 O -0.95921200 8.12005100 -0.19056800 Al 0.89716900 3.99299300 0.18464400 N 3.05508700 3.74573000 1.10714900 O 0.50262600 4.68766600 1.83773500 O 1.78316700 5.07601300 -1.01169000 O -0.72379400 4.13772400 -0.56261900 O 0.99967000 2.17783300 0.02963600 C 1.03748700 4.92521700 3.00877700 C 0.41204600 5.78850400 3.93610700 C 0.94671500 6.07619000 5.18250200 C 2.15255900 5.48963300 5.53403100 C 2.81237800 4.63220700 4.67055000 C 2.26016500 4.34150000 3.42304800 H 0.43033800 6.74559100 5.85565300 H 3.75177400 4.18159000 4.96703600 C 1.79995500 1.16561300 0.22759900 C 3.19298700 1.32251100 0.43304700 C 4.01780100 0.21926300 0.65252800 C 3.47650400 -1.05501000 0.65680200 C 2.11997200 -1.26278100 0.45642100 C 1.30745700 -0.15893000 0.24987800 C 3.77920600 5.04269100 1.02253000 H 5.08018900 0.35761300 0.81324500 H 1.69740700 -2.25742100 0.46505300 C 2.97886800 5.50802800 -1.31655200 C 4.04559600 5.51075100 -0.38453900 C 5.31070600 5.97637300 -0.73964700 C 5.53525200 6.45655400 -2.01947200 C 4.52636500 6.47082900 -2.97062000 C 3.27542400 5.99575000 -2.60780100 C 2.93239400 3.33138800 2.53002300 H 6.11649900 5.96676500 -0.01567600 H 4.70434600 6.83385100 -3.97287200 C 3.79410800 2.70202400 0.34542400 H 3.81703900 3.02506800 -0.69846300 H 4.83763300 2.66553600 0.69276400 H 3.93104100 3.10081300 2.93064400 H 3.16909700 5.78234800 1.54716800 H 4.73271200 4.96727300 1.56656100 H 2.36272200 2.39880400 2.54121300 C -2.35289200 5.75347800 -0.17974500 C -1.34737700 5.19588300 -1.21474700 C -3.48699400 4.79235600 0.08290100 C -2.05017900 4.70270000 -2.48633500 H -1.28360600 4.27944300 -3.14156000 H -2.49964400 5.55371200 -3.00861500 C -3.12875900 3.66408900 -2.16221400 H -2.99976500 3.96641400 0.61009000 C -4.15927500 4.24816200 -1.18807400 H -4.21071200 5.22823000 0.76655200 O -2.27149900 8.81977300 -1.90867400 C -1.44088900 9.92910500 -2.42376800 C -0.17624300 9.38106700 -3.10927600 C -1.17428100 11.07244300 -1.43349000 H -2.11919200 10.29107700 -3.19140600 C 1.08019600 9.32615400 -2.25341800 C 0.11049400 10.97571900 -0.59430700 H -2.05071000 11.19206300 -0.79495700 H -1.11884700 11.97562100 -2.05202500 C 1.32624700 10.61167300 -1.45676200 H 1.93727100 9.07155100 -2.87766100 H 0.93981700 8.49287200 -1.55712200 H -0.01602500 10.23383900 0.19320100 H 1.55680900 11.43064000 -2.14815700 H 2.20739800 10.47683300 -0.82312500 C -6.74098234 4.35682089 1.51156901 H -6.49505019 3.97976192 0.54087652 H -5.84185029 4.60159856 2.03744489 H -7.28169232 3.61188381 2.05709763 C -11.18276871 6.57982940 2.23760845 H -11.68767695 5.77481704 1.74575199 H -11.18759342 6.41132958 3.29424677 H -11.68343613 7.50030952 2.02093248 C -7.81432240 9.43277802 -7.03721621 H -7.30860327 10.27487300 -7.46150880 H -7.87641579 8.65042086 -7.76451374 H -8.80050561 9.72192537 -6.73932952 C -5.36804581 14.73103884 1.33550019 H -5.76617796 14.80001990 2.32627383 H -4.47511652 15.31675869 1.26834699 H -6.08888372 15.09809083 0.63509634 C -2.70905834 10.54825513 2.27268122 H -3.17262481 9.78325025 2.85985552 H -1.99242881 10.10613203 1.61247725 H -2.21669531 11.24468496 2.91879587 C -3.67742520 7.33501892 -5.08129124 H -2.94433217 7.96984034 -4.62910060 H -3.63376521 6.36430852 -4.63327883 H -3.48034120 7.25311749 -6.12979020 C -0.92892044 6.44517804 3.55902849 H -0.79138271 7.06997411 2.70134951 H -1.64778174 5.68497090 3.33492240 H -1.27930695 7.03684947 4.37881762 C 2.16364136 5.99169022 -3.67341016 H 1.81295760 4.99135250 -3.81916801 H 1.35362818 6.60946598 -3.34610031 H 2.55186632 6.37143143 -4.59535268 C 2.76861883 5.80441525 6.90988798 H 2.94098407 6.85731874 6.99103271 H 2.09616976 5.49256950 7.68155143 H 3.69674408 5.28206974 7.01303196 C -0.19996943 -0.39108478 0.03687635 H -0.74977766 0.10344098 0.81021663 H -0.49047525 0.00242471 -0.91478360 H -0.40702267 -1.44042236 0.06720143 C 4.39380238 -2.26866848 0.89596047 H 4.02626560 -2.83551961 1.72571737 H 4.40616537 -2.88432842 0.02091191 H 5.38631963 -1.92941324 1.10742063 C 6.93443789 6.97392693 -2.40183845 H 7.39293970 6.29033924 -3.08549331 H 6.84537149 7.93479353 -2.86411818 H 7.53716371 7.05612126 -1.52157390 Cl 0.11401202 10.39587469 -4.51765002 C -0.48257660 8.03761529 -3.79695124 H -0.42374428 7.24733862 -3.07799259 H -1.46719724 8.06713761 -4.21474381 H 0.23036966 7.86493281 -4.57591746 C 0.34044807 12.33422038 0.09358480 C 0.73705823 12.38480320 1.38846270 H 0.89257493 11.48112080 1.93989055 H 0.89522850 13.33167323 1.86102943 C 0.11894853 13.63972210 -0.69267421 H -0.92239728 13.75195753 -0.91153977 H 0.45161670 14.47031380 -0.10586138 H 0.67372721 13.60396393 -1.60691814 H -3.66800811 4.33263057 -2.80030692 C -0.33513248 6.29097980 -1.59909584 H 0.37343865 5.89325266 -2.29525679 H -0.85244518 7.11341453 -2.04730191 H 0.17692156 6.62715084 -0.72177623 H -1.84093436 6.03174782 0.71767646 H -3.16422408 2.67925236 -2.57903413 H -4.97843504 4.89083389 -1.43475124 C -4.22475826 2.89057530 -0.46400887 C -5.38544569 2.19196221 -0.42779472 H -6.26264991 2.57984969 -0.90209006 H -5.42479889 1.24924819 0.07682553 C -2.96696145 2.32492567 0.22125581 H -2.16447680 2.28244492 -0.48522403 H -2.69014399 2.95861703 1.03777730 H -3.17234020 1.34069889 0.58733943 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** Cl 0 S 2 1.00 2.2310000 -0.4900589 0.4720000 1.2542684 S 1 1.00 0.1631000 1.0000000 P 2 1.00 6.2960000 -0.0635641 0.6333000 1.0141355 P 1 1.00 0.1819000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 CL 0 CL-ECP 2 10 d potential 5 1 94.8130000 -10.0000000 2 165.6440000 66.2729170 2 30.8317000 -28.9685950 2 10.5841000 -12.8663370 2 3.7704000 -1.7102170 s-d potential 5 0 128.8391000 3.0000000 1 120.3786000 12.8528510 2 63.5622000 275.6723980 2 18.0695000 115.6777120 2 3.8142000 35.0606090 p-d potential 6 0 216.5263000 5.0000000 1 46.5723000 7.4794860 2 147.4685000 613.0320000 2 48.9869000 280.8006850 2 13.2096000 107.8788240 2 3.1831000 15.3439560