-H 0 S 3 1.00 82.6400000 0.0020060 12.4100000 0.0153430 2.8240000 0.0755790 S 1 1.00 0.7977000 1.0000000 S 1 1.00 0.2581000 1.0000000 S 1 1.00 0.0898900 1.0000000 P 1 1.00 1.5513000 1.0000000 P 1 1.00 0.5580000 1.0000000 P 1 1.00 0.2007000 1.0000000 **** -C 0 S 9 1.00 33980.0000000 0.0000910 5089.0000000 0.0007040 1157.0000000 0.0036930 326.6000000 0.0153600 106.1000000 0.0529290 38.1100000 0.1470430 14.7500000 0.3056310 6.0350000 0.3993450 2.5300000 0.2170510 S 9 1.00 33980.0000000 -0.0000190 5089.0000000 -0.0001510 1157.0000000 -0.0007850 326.6000000 -0.0033240 106.1000000 -0.0115120 38.1100000 -0.0341600 14.7500000 -0.0771730 6.0350000 -0.1414930 2.5300000 -0.1180190 S 1 1.00 0.7355000 1.0000000 S 1 1.00 0.2905000 1.0000000 S 1 1.00 0.1111000 1.0000000 S 1 1.00 0.0414500 1.0000000 P 2 1.00 34.5100000 0.0053780 7.9150000 0.0361320 P 1 1.00 2.3680000 1.0000000 P 1 1.00 0.8132000 1.0000000 P 1 1.00 0.2890000 1.0000000 P 1 1.00 0.1007000 1.0000000 P 1 1.00 0.0321800 1.0000000 D 1 1.00 2.2805000 1.0000000 D 1 1.00 0.7834000 1.0000000 D 1 1.00 0.2691000 1.0000000 F 1 1.00 0.7610000 1.0000000 **** -N 0 S 9 1.00 45840.0000000 0.0000920 6868.0000000 0.0007170 1563.0000000 0.0037490 442.4000000 0.0155320 144.3000000 0.0531460 52.1800000 0.1467870 20.3400000 0.3046630 8.3810000 0.3976840 3.5290000 0.2176410 S 9 1.00 45840.0000000 -0.0000200 6868.0000000 -0.0001590 1563.0000000 -0.0008240 442.4000000 -0.0034780 144.3000000 -0.0119660 52.1800000 -0.0353880 20.3400000 -0.0800770 8.3810000 -0.1467220 3.5290000 -0.1163600 S 1 1.00 1.0540000 1.0000000 S 1 1.00 0.4118000 1.0000000 S 1 1.00 0.1552000 1.0000000 S 1 1.00 0.0546400 1.0000000 P 2 1.00 49.3300000 0.0055330 11.3700000 0.0379620 P 1 1.00 3.4350000 1.0000000 P 1 1.00 1.1820000 1.0000000 P 1 1.00 0.4173000 1.0000000 P 1 1.00 0.1428000 1.0000000 P 1 1.00 0.0440200 1.0000000 D 1 1.00 3.0521000 1.0000000 D 1 1.00 1.0393000 1.0000000 D 1 1.00 0.3539000 1.0000000 F 1 1.00 1.0930000 1.0000000 **** -O 0 S 9 1.00 61420.0000000 0.0000900 9199.0000000 0.0006980 2091.0000000 0.0036640 590.9000000 0.0152180 192.3000000 0.0524230 69.3200000 0.1459210 26.9700000 0.3052580 11.1000000 0.3985080 4.6820000 0.2169800 S 9 1.00 61420.0000000 -0.0000200 9199.0000000 -0.0001590 2091.0000000 -0.0008290 590.9000000 -0.0035080 192.3000000 -0.0121560 69.3200000 -0.0362610 26.9700000 -0.0829920 11.1000000 -0.1520900 4.6820000 -0.1153310 S 1 1.00 1.4280000 1.0000000 S 1 1.00 0.5547000 1.0000000 S 1 1.00 0.2067000 1.0000000 S 1 1.00 0.0695900 1.0000000 P 2 1.00 63.4200000 0.0060440 14.6600000 0.0417990 P 1 1.00 4.4590000 1.0000000 P 1 1.00 1.5310000 1.0000000 P 1 1.00 0.5302000 1.0000000 P 1 1.00 0.1750000 1.0000000 P 1 1.00 0.0534800 1.0000000 D 1 1.00 3.3422000 1.0000000 D 1 1.00 1.1491000 1.0000000 D 1 1.00 0.3951000 1.0000000 F 1 1.00 1.4280000 1.0000000 **** -F 0 S 9 1.00 74530.0000000 0.0000950 11170.0000000 0.0007380 2543.0000000 0.0038580 721.0000000 0.0159260 235.9000000 0.0542890 85.6000000 0.1495130 33.5500000 0.3082520 13.9300000 0.3948530 5.9150000 0.2110310 S 9 1.00 74530.0000000 -0.0000220 11170.0000000 -0.0001720 2543.0000000 -0.0008910 721.0000000 -0.0037480 235.9000000 -0.0128620 85.6000000 -0.0380610 33.5500000 -0.0862390 13.9300000 -0.1558650 5.9150000 -0.1109140 S 1 1.00 1.8430000 1.0000000 S 1 1.00 0.7124000 1.0000000 S 1 1.00 0.2637000 1.0000000 S 1 1.00 0.0859400 1.0000000 P 2 1.00 80.3900000 0.0063470 18.6300000 0.0442040 P 1 1.00 5.6940000 1.0000000 P 1 1.00 1.9530000 1.0000000 P 1 1.00 0.6702000 1.0000000 P 1 1.00 0.2166000 1.0000000 P 1 1.00 0.0656800 1.0000000 D 1 1.00 4.2272000 1.0000000 D 1 1.00 1.3897000 1.0000000 D 1 1.00 0.4569000 1.0000000 F 1 1.00 1.9170000 1.0000000 **** -P 0 S 13 1.00 615200.0000000 0.0000247 92120.0000000 0.0001925 20950.0000000 0.0010120 5920.0000000 0.0042726 1922.0000000 0.0154161 688.0000000 0.0485976 265.0000000 0.1300600 108.2000000 0.2745140 46.2200000 0.3854020 20.2300000 0.2559340 7.8590000 0.0391237 3.5470000 -0.0036801 1.5640000 0.0020821 S 13 1.00 615200.0000000 -0.0000067 92120.0000000 -0.0000522 20950.0000000 -0.0002754 5920.0000000 -0.0011631 1922.0000000 -0.0042428 688.0000000 -0.0136114 265.0000000 -0.0385114 108.2000000 -0.0906643 46.2200000 -0.1665840 20.2300000 -0.1614470 7.8590000 0.1467810 3.5470000 0.5666820 1.5640000 0.4164330 S 13 1.00 615200.0000000 0.0000018 92120.0000000 0.0000143 20950.0000000 0.0000757 5920.0000000 0.0003192 1922.0000000 0.0011685 688.0000000 0.0037427 265.0000000 0.0106817 108.2000000 0.0252657 46.2200000 0.0479283 20.2300000 0.0477096 7.8590000 -0.0466525 3.5470000 -0.2349680 1.5640000 -0.3113370 S 1 1.00 0.4888000 1.0000000 S 1 1.00 0.2266000 1.0000000 S 1 1.00 0.0933100 1.0000000 S 1 1.00 0.0354000 1.0000000 P 8 1.00 1367.0000000 -0.0001008 324.0000000 -0.0008545 104.6000000 -0.0045712 39.3700000 -0.0170327 16.2600000 -0.0475204 7.0560000 -0.0852786 3.1300000 -0.1096760 1.3940000 -0.0161181 P 8 1.00 1367.0000000 0.0004210 324.0000000 0.0036098 104.6000000 0.0189217 39.3700000 0.0705560 16.2600000 0.1881570 7.0560000 0.3387090 3.1300000 0.3819430 1.3940000 0.1952610 P 1 1.00 4.1823000 1.0000000 P 1 1.00 0.5179000 1.0000000 P 1 1.00 0.2032000 1.0000000 P 1 1.00 0.0769800 1.0000000 P 1 1.00 0.0272000 1.0000000 D 1 1.00 6.0350000 1.0000000 D 1 1.00 1.3919000 1.0000000 D 1 1.00 0.4824000 1.0000000 D 1 1.00 0.1820000 1.0000000 F 1 1.00 0.7331000 1.0000000 F 1 1.00 0.2522000 1.0000000 **** -S 0 S 13 1.00 727800.0000000 0.0000236 109000.0000000 0.0001835 24800.0000000 0.0009643 7014.0000000 0.0040654 2278.0000000 0.0146973 814.7000000 0.0465081 313.4000000 0.1255080 127.7000000 0.2684330 54.4800000 0.3848090 23.8500000 0.2653720 9.4280000 0.0437326 4.2900000 -0.0037881 1.9090000 0.0021808 S 13 1.00 727800.0000000 -0.0000065 109000.0000000 -0.0000507 24800.0000000 -0.0002668 7014.0000000 -0.0011260 2278.0000000 -0.0041119 814.7000000 -0.0132454 313.4000000 -0.0377004 127.7000000 -0.0898554 54.4800000 -0.1670980 23.8500000 -0.1693540 9.4280000 0.1278240 4.2900000 0.5648620 1.9090000 0.4317670 S 13 1.00 727800.0000000 0.0000019 109000.0000000 0.0000147 24800.0000000 0.0000775 7014.0000000 0.0003265 2278.0000000 0.0011969 814.7000000 0.0038480 313.4000000 0.0110539 127.7000000 0.0264645 54.4800000 0.0508771 23.8500000 0.0530030 9.4280000 -0.0425518 4.2900000 -0.2508530 1.9090000 -0.3331520 S 1 1.00 0.6270000 1.0000000 S 1 1.00 0.2873000 1.0000000 S 1 1.00 0.1172000 1.0000000 S 1 1.00 0.0428000 1.0000000 P 8 1.00 1546.0000000 -0.0001131 366.4000000 -0.0009586 118.4000000 -0.0051347 44.5300000 -0.0192641 18.3800000 -0.0535980 7.9650000 -0.0960333 3.5410000 -0.1181830 1.5910000 0.0092319 P 8 1.00 1546.0000000 0.0004412 366.4000000 0.0037757 118.4000000 0.0198360 44.5300000 0.0742063 18.3800000 0.1973270 7.9650000 0.3518510 3.5410000 0.3786870 1.5910000 0.1709310 P 1 1.00 5.0019000 1.0000000 P 1 1.00 0.6205000 1.0000000 P 1 1.00 0.2420000 1.0000000 P 1 1.00 0.0901400 1.0000000 P 1 1.00 0.0317000 1.0000000 D 1 1.00 8.7486000 1.0000000 D 1 1.00 2.0766000 1.0000000 D 1 1.00 0.6044000 1.0000000 D 1 1.00 0.2199000 1.0000000 F 1 1.00 0.7628000 1.0000000 F 1 1.00 0.2776000 1.0000000 **** -Cl 0 S 13 1.00 834900.0000000 0.0000232 125000.0000000 0.0001802 28430.0000000 0.0009478 8033.0000000 0.0040014 2608.0000000 0.0144629 933.9000000 0.0456586 360.0000000 0.1232480 147.0000000 0.2643690 62.8800000 0.3829890 27.6000000 0.2709340 11.0800000 0.0471404 5.0750000 -0.0037177 2.2780000 0.0021916 S 13 1.00 834900.0000000 -0.0000065 125000.0000000 -0.0000505 28430.0000000 -0.0002661 8033.0000000 -0.0011250 2608.0000000 -0.0041050 933.9000000 -0.0131987 360.0000000 -0.0375342 147.0000000 -0.0897233 62.8800000 -0.1676710 27.6000000 -0.1747630 11.0800000 0.1149090 5.0750000 0.5636180 2.2780000 0.4416060 S 13 1.00 834900.0000000 0.0000020 125000.0000000 0.0000153 28430.0000000 0.0000806 8033.0000000 0.0003400 2608.0000000 0.0012455 933.9000000 0.0039961 360.0000000 0.0114751 147.0000000 0.0275504 62.8800000 0.0532917 27.6000000 0.0571246 11.0800000 -0.0395201 5.0750000 -0.2643430 2.2780000 -0.3492910 S 1 1.00 0.7775000 1.0000000 S 1 1.00 0.3527000 1.0000000 S 1 1.00 0.1431000 1.0000000 S 1 1.00 0.0519000 1.0000000 P 8 1.00 1703.0000000 -0.0001283 403.6000000 -0.0010936 130.3000000 -0.0058343 49.0500000 -0.0219258 20.2600000 -0.0601385 8.7870000 -0.1069290 3.9190000 -0.1224540 1.7650000 0.0383619 P 8 1.00 1703.0000000 0.0004740 403.6000000 0.0040641 130.3000000 0.0213355 49.0500000 0.0794611 20.2600000 0.2089270 8.7870000 0.3649450 3.9190000 0.3717250 1.7650000 0.1462920 P 1 1.00 5.6488000 1.0000000 P 1 1.00 0.7207000 1.0000000 P 1 1.00 0.2839000 1.0000000 P 1 1.00 0.1060000 1.0000000 P 1 1.00 0.0376000 1.0000000 D 1 1.00 10.3990000 1.0000000 D 1 1.00 2.4101000 1.0000000 D 1 1.00 0.6664000 1.0000000 D 1 1.00 0.2442000 1.0000000 F 1 1.00 0.8662000 1.0000000 F 1 1.00 0.3289000 1.0000000 **** -Br 0 S 14 1.00 78967.5000000 0.0000280 11809.7000000 0.0002140 2687.1400000 0.0010560 760.0360000 0.0036880 241.8110000 0.0079340 38.4914000 0.1528680 24.0586000 -0.2786020 14.3587000 -0.2188500 4.3773700 0.4960050 2.3518200 0.5523410 1.2510500 0.1702270 0.5294680 0.0080250 0.2418960 -0.0000150 0.1064860 0.0002550 S 1 1.00 1.2510500 1.0000000 S 1 1.00 0.5294680 1.0000000 S 1 1.00 0.2418960 1.0000000 S 14 1.00 78967.5000000 -0.0000110 11809.7000000 -0.0000860 2687.1400000 -0.0004350 760.0360000 -0.0014570 241.8110000 -0.0033810 38.4914000 -0.0576580 24.0586000 0.1123250 14.3587000 0.0756730 4.3773700 -0.2249200 2.3518200 -0.4067380 1.2510500 -0.1443280 0.5294680 0.4999840 0.2418960 0.6082040 0.1064860 0.1662590 S 1 1.00 0.1064860 1.0000000 S 1 1.00 0.0407000 1.0000000 P 11 1.00 503.6320000 0.0004640 93.0023000 0.0054560 42.5100000 -0.0013070 26.5778000 -0.0887240 7.5809700 0.3001460 3.8588700 0.4722000 1.9430900 0.2982910 0.9242090 0.0537770 0.4177330 0.0011570 0.1808530 0.0011640 0.0751540 0.0000260 P 1 1.00 0.4177330 1.0000000 P 11 1.00 503.6320000 -0.0001290 93.0023000 -0.0017470 42.5100000 0.0018620 26.5778000 0.0234510 7.5809700 -0.0989990 3.8588700 -0.1577990 1.9430900 -0.1232600 0.9242090 0.1538350 0.4177330 0.4489840 0.1808530 0.4388590 0.0751540 0.1471480 P 1 1.00 0.1808530 1.0000000 P 1 1.00 0.0751540 1.0000000 P 1 1.00 0.0295000 1.0000000 D 11 1.00 1097.7200000 0.0001110 332.9290000 0.0011530 130.8000000 0.0076900 60.1271000 0.0357150 29.7430000 0.0930320 15.0381000 0.1885660 7.7313200 0.2835430 3.9619300 0.3179110 2.0044900 0.2481490 0.9732760 0.1081840 0.4146780 0.0166410 D 1 1.00 0.9732760 1.0000000 D 1 1.00 0.4146780 1.0000000 D 1 1.00 0.1747000 1.0000000 D 1 1.00 0.0747000 1.0000000 F 1 1.00 0.8255000 1.0000000 F 1 1.00 0.3409000 1.0000000 **** -I 0 S 14 1.00 1.690000D+04 4.000000D-05 2.541390D+03 2.940000D-04 5.744130D+02 1.214000D-03 1.509450D+02 2.596000D-03 2.916310D+01 -5.362300D-02 1.821960D+01 3.439170D-01 1.133650D+01 -3.674270D-01 6.924080D+00 -5.389040D-01 2.509810D+00 7.095670D-01 1.351130D+00 6.280610D-01 6.163790D-01 9.184200D-02 3.834550D-01 -1.224300D-02 1.800560D-01 2.875000D-03 8.232700D-02 -2.890000D-04 S 1 1.00 6.163790D-01 1.000000D+00 S 1 1.00 3.834550D-01 1.000000D+00 S 1 1.00 1.800560D-01 1.000000D+00 S 14 1.00 1.690000D+04 1.900000D-05 2.541390D+03 1.420000D-04 5.744130D+02 5.920000D-04 1.509450D+02 1.243000D-03 2.916310D+01 -2.272100D-02 1.821960D+01 1.577080D-01 1.133650D+01 -2.000920D-01 6.924080D+00 -2.161520D-01 2.509810D+00 4.134390D-01 1.351130D+00 5.345850D-01 6.163790D-01 9.235200D-02 3.834550D-01 -5.884630D-01 1.800560D-01 -6.192810D-01 8.232700D-02 -1.513990D-01 S 1 1.00 8.232700D-02 1.000000D+00 S 1 1.00 3.310000D-02 1.0000000 P 11 1.00 6.491590D+02 9.500000D-05 1.480870D+02 6.290000D-04 2.010180D+01 4.532400D-02 1.044660D+01 -2.302310D-01 6.358830D+00 -4.960000D-03 3.048460D+00 5.139270D-01 1.559500D+00 5.060930D-01 7.689110D-01 1.316590D-01 3.548140D-01 6.125000D-03 1.547660D-01 1.746000D-03 6.469900D-02 9.200000D-05 P 1 1.00 7.689110D-01 1.000000D+00 P 1 1.00 3.548140D-01 1.000000D+00 P 11 1.00 6.491590D+02 -3.200000D-05 1.480870D+02 -2.530000D-04 2.010180D+01 -1.609800D-02 1.044660D+01 8.991000D-02 6.358830D+00 -1.565500D-02 3.048460D+00 -2.077830D-01 1.559500D+00 -2.480810D-01 7.689110D-01 4.033400D-02 3.548140D-01 4.515730D-01 1.547660D-01 5.031310D-01 6.469900D-02 1.755330D-01 P 1 1.00 1.547660D-01 1.000000D+00 P 1 1.00 6.469900D-02 1.000000D+00 P 1 1.00 2.570000D-02 1.0000000 D 12 1.00 5.854450D+02 2.500000D-05 1.774680D+02 2.310000D-04 6.921930D+01 1.173000D-03 2.863920D+01 5.584000D-03 1.271530D+01 -2.383000D-02 5.479270D+00 1.168140D-01 3.354930D+00 2.727310D-01 1.984230D+00 3.401740D-01 1.152540D+00 2.686990D-01 6.510170D-01 1.298090D-01 3.474450D-01 3.304400D-02 1.547000D-01 3.067000D-03 D 1 1.00 6.510170D-01 1.000000D+00 D 1 1.00 3.474450D-01 1.000000D+00 D 1 1.00 1.547000D-01 1.000000D+00 D 1 1.00 6.400000D-02 1.0000000 F 1 1.00 5.865000D-01 1.000000D+00 F 1 1.00 2.494000D-01 1.000000D+00 **** -BR 0 BR-ECP 4 10 g potential 1 2 1.0000000 0.0000000 s-g potential 3 2 70.0242570 49.9628340 2 31.1784120 370.0142050 2 7.1565930 10.2414390 p-g potential 4 2 46.7734710 99.1122440 2 46.1841200 198.2530460 2 21.7138580 28.2617400 2 20.9417920 56.6233660 d-g potential 6 2 50.6988390 -18.6058530 2 50.6447640 -27.9232800 2 15.4475090 -0.3796930 2 15.5002590 -0.7805830 2 2.8003910 0.0359680 2 1.0774800 0.0943970 f-g potential 2 2 14.4656060 -1.0912690 2 21.2340650 -2.8876910 -I 0 I-ECP 4 28 g potential 1 2 1.00000000 0.00000000 s-g potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-g potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-g potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-g potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600