%nproc=8 %Mem=8000MB %Chk=BDh_coop_2_OAcOH_carb_4prod_3 #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 O -1.48635100 -1.43969200 1.31050700 C -0.60953000 -0.81404800 0.61471300 O -0.81089200 -0.17803400 -0.46250500 O -5.28240600 -1.35198300 0.12591900 C -5.59886300 -0.59688200 -0.86709500 O -4.80902900 0.14273400 -1.52104200 O -2.99834200 -2.94150000 -0.63100500 C -2.70528000 -2.71724700 -1.85745300 O -2.56233100 -1.58717600 -2.41654600 C -2.55244500 -3.96202500 -2.73273600 H -3.55732700 -4.29032600 -3.04752800 H -1.95796200 -3.73543400 -3.62818300 H -2.09066700 -4.78018900 -2.16206300 C 0.82275700 -0.86603100 1.14476600 H 1.30748200 -1.77216900 0.74371100 H 1.38710700 0.01109700 0.79974300 H 0.83363700 -0.93236500 2.24154700 C -7.07070900 -0.61540000 -1.27428600 H -7.41987100 0.41288400 -1.45243900 H -7.15941100 -1.16689500 -2.22498000 H -7.69624700 -1.10551500 -0.51642400 Cu -2.60403100 0.24983300 -1.54256400 C -3.14789800 3.20832200 -0.94399800 C -1.09094600 2.78181500 -1.65639100 C -4.50804700 3.12681900 -0.58256100 C -2.38954200 4.39698500 -0.66678700 C 0.05575800 2.17233000 -2.20371000 C -1.04052000 4.11573500 -1.13115200 C -5.09288700 4.22652000 0.06776900 H -5.08463100 2.23471100 -0.82036500 C -2.99348300 5.49110500 -0.03950400 C 1.25342300 2.90319000 -2.20709000 H 0.00521800 1.15791800 -2.59863700 C 0.15883600 4.83374400 -1.14906700 C -4.34956900 5.39617600 0.33522300 H -6.14010200 4.17296400 0.36944700 H -2.42392100 6.39798200 0.17356500 C 1.30738800 4.21548500 -1.68801100 H 2.15659100 2.45225600 -2.62239900 H 0.21086800 5.85192300 -0.75770700 H -4.83075600 6.23732100 0.83781100 H 2.25182400 4.76271600 -1.70876800 N -2.36338300 2.23471100 -1.55556000 Cu -3.36348200 -1.40159000 0.62846900 Ru -3.20100600 0.83549600 3.22241500 Cl -4.09022300 -1.25710500 3.78370500 Cl -2.38459800 1.22456900 5.43566100 C -0.99838900 4.25055000 4.13677100 C -2.29952300 3.20731600 2.36259700 C -2.14633200 4.21632400 3.34150700 C 0.02112800 3.28769500 3.95929100 H -0.87959400 5.03149500 4.89057300 C -1.25597700 2.26744400 2.15805600 H -3.13942800 3.24583600 1.67620100 H -2.91479800 4.98042400 3.44790900 C -0.09981700 2.30844200 2.97048800 H 0.91375300 3.32269800 4.58641900 H -1.29852900 1.60242400 1.29870200 H 0.69879300 1.58463000 2.80629000 O -3.44531700 0.53978100 1.26105900 H -4.22298800 1.00083200 0.88245800 C -7.29206800 1.86148100 2.46398000 C -6.05813300 1.20246400 2.54444800 C -4.97459200 1.71019600 3.32313000 C -5.27189000 2.86671700 4.09710200 C -6.53664000 3.54956300 4.02040200 C -7.54207200 3.04930900 3.19111500 H -8.07651100 1.44058200 1.83210800 H -5.92130400 0.27467400 1.99070500 H -8.50979300 3.54896600 3.12067200 C -5.16097400 4.61226100 5.53892800 C -4.72614000 5.54196400 6.49567800 C -5.62254300 6.56047800 6.84995800 C -6.90789900 6.64263500 6.26516100 C -7.33402400 5.70600400 5.30886000 C -6.45496700 4.67600300 4.93679700 H -3.73469500 5.46916800 6.94521400 H -5.32164200 7.30208000 7.59192000 H -7.58051000 7.44821600 6.56485600 H -8.32955000 5.77720000 4.86694800 N -4.48418800 3.52768400 5.00345100 H -3.57335300 3.17357500 5.30119600 Ru 0 S 1 1.00 2.5650000 1.0000000 S 1 1.00 1.5080000 1.0000000 S 1 1.00 0.5129000 1.0000000 S 1 1.00 0.1362000 1.0000000 S 1 1.00 0.0417000 1.0000000 P 1 1.00 4.8590000 1.0000000 P 1 1.00 1.2190000 1.0000000 P 1 1.00 0.4413000 1.0000000 P 1 1.00 0.0830000 1.0000000 P 1 1.00 0.0250000 1.0000000 D 2 1.00 4.1950000 0.0485729 1.3770000 0.5105223 D 1 1.00 0.4828000 1.0000000 D 1 1.00 0.1501000 1.0000000 F 1 1.00 1.2350000 1.0000000 **** Cu 0 S 1 1.00 8.1760000 1.0000000 S 1 1.00 2.5680000 1.0000000 S 1 1.00 0.9587000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 25.6300000 1.0000000 P 1 1.00 3.1660000 1.0000000 P 1 1.00 1.0230000 1.0000000 P 1 1.00 0.0860000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 41.3400000 0.0465424 11.4200000 0.2227824 3.8390000 0.4539059 D 1 1.00 1.2300000 1.0000000 D 1 1.00 0.3102000 1.0000000 F 1 1.00 3.5250000 1.0000000 **** O C H N Cl 0 6-311++G** **** RU 0 RU-ECP 3 28 f-ul potential 5 0 554.3796303 -0.0515270 1 155.1066871 -20.1816536 2 48.4976263 -105.9966915 2 14.7701594 -42.2166788 2 5.2077363 -3.7675024 s-ul potential 5 0 66.7118060 2.9578344 1 77.3503632 25.3748707 2 18.3571445 536.1262372 2 11.8404727 -651.2057221 2 8.1179479 381.3816943 p-ul potential 5 0 54.9937915 4.9651557 1 13.9399212 23.8861501 2 15.2118246 464.4631344 2 10.5460691 -714.4451788 2 7.5539486 377.5503594 d-ul potential 4 0 60.3444595 3.0352988 1 45.2100305 23.2901723 2 19.1190074 146.0926620 2 4.2712090 28.9129770 CU 0 CU-ECP 2 10 d-ul potential 3 1 511.9951763 -10.0000000 2 93.2801074 -72.5548282 2 23.2206669 -12.7450231 s-ul potential 4 0 173.1180854 3.0000000 1 185.2419886 23.8351825 2 73.1517847 473.8930488 2 14.6884157 157.6345823 p-ul potential 4 0 100.7191369 5.0000000 1 130.8345665 6.4990936 2 53.8683720 351.4605395 2 14.0989469 85.5016036