$CONTRL RUNTYP=OPTIMIZE SCFTYP=RHF EXETYP=RUN MPLEVL=0 NPRINT = -5 COORD=UNIQUE NZVAR=156 ICHARG=0 MULT=1 MAXIT=100 DFTTYP=PBE1PW91 ECP=read INTTYP=POPLE LOCAL=NONE MOLPLT=.F. PLTORB=.F. AIMPAC=.F. NOSYM=0 $END $CONTRL FSTINT=.t. REORDR=.t. GENCON=.t. $END ! $CONTRL EXETYP=CHECK $END $ZMAT DLC=.true. auto=.true. IFZMAT(1)=3,8,2,12,24 3,7,1,11,23 nonvdw(1)= 1,11 2,12 $END $SCF NCONV=5 DAMP=.F. DIRSCF=.T. SHIFT=.F. $END $STATPT NSTEP=1000 OPTTOL=0.0001 METHOD=GDIIS HESS=GUESS HSSEND=.F. NPRT=-2 NPUN=-2 $END $SYSTEM TIMLIM=2800 MWORDS=50 kdiag=0 $END $P2P p2p=.t. dlb=.t. $END $GUESS GUESS=HUCKEL NORB=0 $END $PCM SOLVNT=WATER $END $PCMCAV RIN(1)=2.0 RIN(2)=2.0 $END $DATA GETJAQ bisDMF_TA, Ci | PBE1PW91/Rh_STRSC_1.0F, DZP | constd xtal igeom | D6 Ci Rh 45.0 -1.1519521643 0.1044578866 -0.2875226272 S 3 1 7.9177440 -2.4155775 2 6.8412070 3.0987382 3 2.9598400 0.2821256 S 1 1 1.3343410 1.0000000 S 1 1 0.5988100 1.0000000 S 1 1 0.1218940 1.0000000 S 1 1 0.0494520 1.0000000 S 1 1 0.0160000 1.0000000 P 2 1 4.1360790 -3.3443545 2 2.9462810 3.7037440 P 2 1 1.1223040 0.7462258 2 0.6661770 0.2698833 P 1 1 0.3657430 1.0000000 P 1 1 0.0766860 1.0000000 P 1 1 0.0241700 1.0000000 D 4 1 7.0328920 -0.0161604 2 2.3098190 0.2763987 3 0.9982280 0.4850026 4 0.4170570 0.3930199 D 1 1 0.1644470 1.0000000 D 1 1 0.0550000 1.0000000 F 1 1 1.0 1.0 O 8.0 -1.3832618804 1.1975893679 1.4168143054 S 6 1 7816.5400000 0.0020310 2 1175.8200000 0.0154360 3 273.1880000 0.0737710 4 81.1696000 0.2476060 5 27.1836000 0.6118320 6 3.4136000 0.2412050 S 1 1 9.5322000 1.0000000 S 1 1 0.9398000 1.0000000 S 1 1 0.2846000 1.0000000 P 4 1 35.1832000 0.0195800 2 7.9040000 0.1241890 3 2.3051000 0.3947270 4 0.7171000 0.6273750 P 1 1 0.2137000 1.0000000 D 1 1 0.8500000 1.0000000 O 8.0 -0.7918259445 -1.0247797593 -1.9371178639 S 6 1 7816.5400000 0.0020310 2 1175.8200000 0.0154360 3 273.1880000 0.0737710 4 81.1696000 0.2476060 5 27.1836000 0.6118320 6 3.4136000 0.2412050 S 1 1 9.5322000 1.0000000 S 1 1 0.9398000 1.0000000 S 1 1 0.2846000 1.0000000 P 4 1 35.1832000 0.0195800 2 7.9040000 0.1241890 3 2.3051000 0.3947270 4 0.7171000 0.6273750 P 1 1 0.2137000 1.0000000 D 1 1 0.8500000 1.0000000 O 8.0 -1.5119706132 -1.6373431609 0.7202386675 S 6 1 7816.5400000 0.0020310 2 1175.8200000 0.0154360 3 273.1880000 0.0737710 4 81.1696000 0.2476060 5 27.1836000 0.6118320 6 3.4136000 0.2412050 S 1 1 9.5322000 1.0000000 S 1 1 0.9398000 1.0000000 S 1 1 0.2846000 1.0000000 P 4 1 35.1832000 0.0195800 2 7.9040000 0.1241890 3 2.3051000 0.3947270 4 0.7171000 0.6273750 P 1 1 0.2137000 1.0000000 D 1 1 0.8500000 1.0000000 O 8.0 -0.6544617569 1.8075960289 -1.2776305824 S 6 1 7816.5400000 0.0020310 2 1175.8200000 0.0154360 3 273.1880000 0.0737710 4 81.1696000 0.2476060 5 27.1836000 0.6118320 6 3.4136000 0.2412050 S 1 1 9.5322000 1.0000000 S 1 1 0.9398000 1.0000000 S 1 1 0.2846000 1.0000000 P 4 1 35.1832000 0.0195800 2 7.9040000 0.1241890 3 2.3051000 0.3947270 4 0.7171000 0.6273750 P 1 1 0.2137000 1.0000000 D 1 1 0.8500000 1.0000000 O 8.0 -3.3327957628 0.4194876555 -0.8955205247 S 6 1 7816.5400000 0.0020310 2 1175.8200000 0.0154360 3 273.1880000 0.0737710 4 81.1696000 0.2476060 5 27.1836000 0.6118320 6 3.4136000 0.2412050 S 1 1 9.5322000 1.0000000 S 1 1 0.9398000 1.0000000 S 1 1 0.2846000 1.0000000 P 4 1 35.1832000 0.0195800 2 7.9040000 0.1241890 3 2.3051000 0.3947270 4 0.7171000 0.6273750 P 1 1 0.2137000 1.0000000 D 1 1 0.8500000 1.0000000 N 7.0 -5.5294101829 -0.0091940700 -0.6055014434 S 6 1 5909.4400000 0.0020040 2 887.4510000 0.0153100 3 204.7490000 0.0742930 4 59.8376000 0.2533640 5 19.9981000 0.6005760 6 2.6860000 0.2451110 S 1 1 7.1927000 1.0000000 S 1 1 0.7000000 1.0000000 S 1 1 0.2133000 1.0000000 P 4 1 26.7860000 0.0182570 2 5.9564000 0.1164070 3 1.7074000 0.3901110 4 0.5314000 0.6372210 P 1 1 0.1654000 1.0000000 D 1 1 0.8000000 1.0000000 C 6.0 -0.3763871830 1.4595840744 2.1193691911 S 6 1 4232.6100000 0.0020290 2 634.8820000 0.0155350 3 146.0970000 0.0754110 4 42.4974000 0.2571210 5 14.1892000 0.5965550 6 1.9666000 0.2425170 S 1 1 5.1477000 1.0000000 S 1 1 0.4962000 1.0000000 S 1 1 0.1533000 1.0000000 P 4 1 18.1557000 0.0185340 2 3.9864000 0.1154420 3 1.1429000 0.3862060 4 0.3594000 0.6400890 P 1 1 0.1146000 1.0000000 D 1 1 0.7500000 1.0000000 C 6.0 -0.5695178953 2.3799386013 3.2831510963 S 6 1 4232.6100000 0.0020290 2 634.8820000 0.0155350 3 146.0970000 0.0754110 4 42.4974000 0.2571210 5 14.1892000 0.5965550 6 1.9666000 0.2425170 S 1 1 5.1477000 1.0000000 S 1 1 0.4962000 1.0000000 S 1 1 0.1533000 1.0000000 P 4 1 18.1557000 0.0185340 2 3.9864000 0.1154420 3 1.1429000 0.3862060 4 0.3594000 0.6400890 P 1 1 0.1146000 1.0000000 D 1 1 0.7500000 1.0000000 C 6.0 -0.5296623080 -2.2432416672 1.2403871017 S 6 1 4232.6100000 0.0020290 2 634.8820000 0.0155350 3 146.0970000 0.0754110 4 42.4974000 0.2571210 5 14.1892000 0.5965550 6 1.9666000 0.2425170 S 1 1 5.1477000 1.0000000 S 1 1 0.4962000 1.0000000 S 1 1 0.1533000 1.0000000 P 4 1 18.1557000 0.0185340 2 3.9864000 0.1154420 3 1.1429000 0.3862060 4 0.3594000 0.6400890 P 1 1 0.1146000 1.0000000 D 1 1 0.7500000 1.0000000 C 6.0 -0.7701944875 -3.5799051506 1.8461725445 S 6 1 4232.6100000 0.0020290 2 634.8820000 0.0155350 3 146.0970000 0.0754110 4 42.4974000 0.2571210 5 14.1892000 0.5965550 6 1.9666000 0.2425170 S 1 1 5.1477000 1.0000000 S 1 1 0.4962000 1.0000000 S 1 1 0.1533000 1.0000000 P 4 1 18.1557000 0.0185340 2 3.9864000 0.1154420 3 1.1429000 0.3862060 4 0.3594000 0.6400890 P 1 1 0.1146000 1.0000000 D 1 1 0.7500000 1.0000000 C 6.0 -4.2455487762 -0.2415483176 -0.4414209995 S 6 1 4232.6100000 0.0020290 2 634.8820000 0.0155350 3 146.0970000 0.0754110 4 42.4974000 0.2571210 5 14.1892000 0.5965550 6 1.9666000 0.2425170 S 1 1 5.1477000 1.0000000 S 1 1 0.4962000 1.0000000 S 1 1 0.1533000 1.0000000 P 4 1 18.1557000 0.0185340 2 3.9864000 0.1154420 3 1.1429000 0.3862060 4 0.3594000 0.6400890 P 1 1 0.1146000 1.0000000 D 1 1 0.7500000 1.0000000 C 6.0 -5.9848329901 1.2074802352 -1.3380524325 S 6 1 4232.6100000 0.0020290 2 634.8820000 0.0155350 3 146.0970000 0.0754110 4 42.4974000 0.2571210 5 14.1892000 0.5965550 6 1.9666000 0.2425170 S 1 1 5.1477000 1.0000000 S 1 1 0.4962000 1.0000000 S 1 1 0.1533000 1.0000000 P 4 1 18.1557000 0.0185340 2 3.9864000 0.1154420 3 1.1429000 0.3862060 4 0.3594000 0.6400890 P 1 1 0.1146000 1.0000000 D 1 1 0.7500000 1.0000000 C 6.0 -6.5660970331 -0.8727224200 -0.0228435990 S 6 1 4232.6100000 0.0020290 2 634.8820000 0.0155350 3 146.0970000 0.0754110 4 42.4974000 0.2571210 5 14.1892000 0.5965550 6 1.9666000 0.2425170 S 1 1 5.1477000 1.0000000 S 1 1 0.4962000 1.0000000 S 1 1 0.1533000 1.0000000 P 4 1 18.1557000 0.0185340 2 3.9864000 0.1154420 3 1.1429000 0.3862060 4 0.3594000 0.6400890 P 1 1 0.1146000 1.0000000 D 1 1 0.7500000 1.0000000 H 1.0 -1.3584647897 2.1720637439 3.7988058660 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -0.1290089292 -2.4404747683 -3.7922136150 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -0.7250397930 3.2892622590 2.8728601324 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -0.2563174948 -3.6880197184 2.6923750479 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -1.7510540594 -3.6917529766 2.0541402437 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -0.5244402672 -4.1748936712 1.2938521904 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -4.1135633279 -1.0714511190 0.1042688681 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -6.5027517089 0.9648875428 -2.1210225701 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -5.3052932033 1.6311026480 -1.6784521675 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -6.4958984215 1.7424661911 -0.6714773041 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -6.1167500010 -1.3496492122 0.6847283618 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -6.8953780981 -1.5212272168 -0.7001186604 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 H 1.0 -7.3127956160 -0.3276734096 0.3452620957 S 3 1 19.2406000 0.0328280 2 2.8992000 0.2312080 3 0.6534000 0.8172380 S 1 1 0.1776000 1.0000000 P 1 1 1.0000000 1.0000000 $END $ECP RH-ECP GEN 28 4 1 ----- G POTENTIAL ----- 0.000000000 2 1.000000000 2 ----- S-G POTENTIAL ----- 225.347754000 2 11.720000000 32.823189000 2 5.820000000 2 ----- P-G POTENTIAL ----- 158.709412000 2 10.420000000 26.444100000 2 5.450000000 2 ----- D-G POTENTIAL ----- 62.758626000 2 8.820000000 10.978719000 2 3.870000000 2 ----- F-G POTENTIAL ----- -30.093456000 2 12.310000000 -5.218482000 2 6.160000000 Rh-ECP O-ECP NONE O-ECP O-ECP O-ECP O-ECP O-ECP O-ECP O-ECP O-ECP O-ECP N-ECP NONE N-ECP C-ECP NONE C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP C-ECP H-ECP NONE H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP H-ECP $END