!----------------------------------------------- R + O2 CH3CHCH_trans C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.306184 C 1.235152 0.000000 -0.869419 H 0.725550 0.000000 2.102397 H -0.950752 0.000000 -0.526284 H 2.142185 0.000000 -0.269950 H 1.245522 -0.879003 -1.514383 H 1.245522 0.879003 -1.514383 197.8 384.6 652.9 850.7 859.5 931.6 1064.6 1103.5 1287.1 1407.6 1495.9 1499.0 1696.6 3047.8 3107.0 3120.8 3142.9 3254.9 O2 O 0.000000 0.000000 0.607543 O 0.000000 0.000000 -0.607543 1534.6861 !----------------------------------------------- W11 CH3CHCHOO_trans C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.327331 C 1.247242 0.000000 2.147870 O -1.212248 0.000000 -0.673218 H -0.955064 0.000000 1.836890 H 0.855840 0.000000 -0.656996 O -1.059276 0.000000 -1.989277 H 2.136795 0.000000 1.521555 H 1.284842 0.876642 2.795210 H 1.284842 -0.876642 2.795210 113.5 208.8 212.5 273.9 477.1 529.9 821.1 943.4 968.4 1054.9 1073.6 1147.8 1203.7 1301.8 1318.4 1429.9 1493.0 1504.6 1714.1 3049.0 3103.0 3133.9 3188.8 3235.9 !----------------------------------------------- W12 CH3CCHOOH C 0.068738 0.758592 0.008489 C -0.864433 -0.157899 0.015809 O 1.432044 0.580752 0.009067 C -2.325546 -0.257570 -0.010984 O 1.743310 -0.823365 -0.114420 H -0.131234 1.827546 0.024846 H -2.674751 -0.772472 -0.906033 H -2.774631 0.742626 -0.009699 H -2.711680 -0.793650 0.855711 H 1.616901 -1.121882 0.798113 134.9 143.5 177.3 210.2 283.1 323.5 675.1 798.8 864.0 949.0 1061.3 1067.5 1125.9 1301.7 1398.0 1411.3 1466.9 1496.0 1791.6 2999.5 3080.0 3106.2 3122.8 3735.7 !----------------------------------------------- W13 CH3CHCOOH C -0.711144 -0.018393 -0.282515 C 0.434015 0.354540 0.266018 O -1.870742 0.612041 -0.214197 C 1.765680 -0.229319 -0.078395 O -2.905750 -0.329829 0.283463 H 0.389108 1.130868 1.026398 H 1.668966 -1.007890 -0.830423 H 2.238320 -0.657974 0.806084 H 2.438708 0.538994 -0.460655 H -3.447161 -0.393040 -0.515781 103.8 137.9 180.2 203.7 305.2 471.4 540.1 762.9 819.2 928.4 1068.6 1130.1 1185.3 1283.8 1348.7 1423.4 1496.2 1499.6 1698.0 3048.3 3099.8 3115.7 3146.0 3766.6 !----------------------------------------------- W14 cyc_3_CHOO_CHCH3_trans C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.409290 O 1.271067 0.000000 0.608676 C -0.430740 1.203434 -0.683835 C -1.220587 1.181459 -1.937786 H -0.281429 -0.949951 -0.446795 H -0.144109 2.140179 -0.228781 H -2.176707 1.697571 -1.816016 H -1.427968 0.164732 -2.267023 H -0.697823 1.697573 -2.747545 59.2 102.2 291.4 382.4 469.9 599.8 784.3 798.9 910.0 992.6 1138.5 1153.8 1193.6 1222.3 1335.2 1419.8 1468.3 1480.0 1512.8 3020.0 3059.0 3120.6 3128.0 3215.0 !----------------------------------------------- W15 cyc_4_CHOOCH_CH3 C -0.638565 0.979219 -0.061015 O -1.498905 -0.089105 -0.251499 O -0.410888 -1.039645 0.083119 C 0.446478 0.102159 0.448160 C 1.779940 0.057906 -0.252575 H -1.054469 1.905810 0.307015 H 0.570763 0.119989 1.535923 H 2.354530 0.949695 -0.002493 H 1.640513 0.016860 -1.329538 H 2.348070 -0.812983 0.071500 177.7 225.0 328.8 467.6 645.1 804.5 845.4 870.2 955.2 1042.6 1075.1 1138.2 1172.9 1263.5 1324.8 1389.0 1416.1 1496.8 1505.0 3011.2 3058.1 3128.1 3153.6 3203.4 !----------------------------------------------- W16 c-CH3_CHOCH_O C -0.007774 -0.001062 0.005264 O -0.006005 0.003876 1.377954 C 1.391787 -0.001274 0.858322 C -0.404000 1.232177 -0.734586 H -0.192490 -0.964278 -0.459482 H 1.806056 1.006260 0.885660 O 2.068987 -1.030919 0.879518 H -0.039912 2.125400 -0.233686 H -1.494706 1.286203 -0.769999 H -0.035449 1.205737 -1.758353 134.5 202.3 283.0 338.6 476.1 531.7 685.2 902.4 926.3 971.1 1092.6 1143.5 1228.5 1352.1 1399.5 1421.8 1469.7 1489.2 1494.5 3044.4 3090.1 3115.5 3140.8 3159.2 !----------------------------------------------- W17 CH3CHOCHO C -0.508998 -0.153468 0.325793 C 0.985246 -0.504883 0.121657 C -0.865621 1.274515 -0.044093 H -0.612679 -0.314964 1.419916 O -1.248925 -1.128597 -0.256650 H 1.196579 -1.582066 0.224781 O 1.826068 0.313119 -0.129768 H -1.908607 1.464958 0.195718 H -0.237341 1.981321 0.492808 H -0.716413 1.429407 -1.110218 98.8 184.9 253.2 365.0 439.2 584.0 670.4 797.4 921.8 1017.8 1090.3 1127.7 1180.6 1298.9 1379.9 1418.9 1496.8 1501.9 1796.9 2858.9 2963.5 3072.8 3151.5 3156.1 !----------------------------------------------- W18 HCOOCH2CH3 C 0.205626 -0.411804 0.154931 O -0.650917 0.667502 0.081407 C -1.982669 0.421659 0.009894 C 1.632105 -0.071578 -0.008989 H -0.232367 -1.375541 -0.040486 H 1.922212 0.739046 0.660026 H 2.248925 -0.939835 0.210275 H 1.862132 0.254499 -1.030145 H -2.509416 1.377973 -0.018840 O -2.495633 -0.661924 -0.018076 84.9 159.5 314.0 236.0 393.5 469.5 791.9 884.7 1014.3 1023.0 1118.7 1157.6 1197.6 1378.1 1413.8 1435.9 1479.8 1498.4 1784.3 2996.8 3079.4 3094.7 3140.3 3252.1 !----------------------------------------------- W19 CH3CH2OCO C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.472100 C 1.187974 0.000000 2.036549 C -1.438123 0.000012 -0.444443 H 0.541226 -0.884103 -0.328782 H -1.955979 0.883624 -0.078534 H -1.483134 0.000012 -1.532713 H -1.955994 -0.883589 -0.078534 O 2.277438 0.000004 1.554796 H 0.541242 0.884093 -0.328783 53.3 376.4 239.5 372.9 211.2 765.2 819.5 831.7 1021.6 1137.5 1158.1 1175.0 1297.7 1399.6 1433.7 1498.4 1513.0 1527.3 1819.2 3066.0 3087.5 3131.8 3138.7 3156.7 !----------------------------------------------- W7 CH3COCH2O C 0.496561 -0.427877 -0.112296 C -1.009905 -0.859797 0.101106 O -1.845814 0.074425 -0.362577 C 0.768099 1.044504 -0.061495 O 1.318433 -1.285129 -0.284698 H -1.037043 -0.897010 1.206134 H -1.129489 -1.867027 -0.307970 H 0.305273 1.509666 -0.931932 H 1.838331 1.222955 -0.060707 H 0.295551 1.485292 0.814435 102.2 139.6 224.9 400.1 488.6 490.4 549.6 818.4 843.8 1027.8 1055.9 1176.1 1227.1 1288.9 1396.0 1465.9 1474.6 1483.8 1808.6 2905.1 3048.6 3065.7 3133.6 3179.9 !----------------------------------------------- W9 CH2COCH2OH C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.518369 O 1.303998 0.000000 2.020665 C -1.260309 0.000024 -0.688528 O 1.074463 -0.000023 -0.598417 H -0.554081 -0.880207 1.863530 H -0.554080 0.880205 1.863535 H -2.194393 0.000044 -0.147777 H -1.266068 0.000021 -1.766595 H 1.875149 -0.000024 1.236755 118.9 428.5 357.0 410.2 283.8 518.6 632.8 741.4 818.9 1008.9 1013.4 1132.6 1242.7 1254.4 1329.6 1461.7 1483.4 1506.9 1671.8 3006.8 3032.1 3175.7 3294.7 3685.9 !----------------------------------------------- P10: CH3CCHO + OH CH3CCHO(triplet) C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.420440 O 1.050922 0.000000 -0.641749 C 1.076653 -0.000001 2.409190 H -0.975329 0.000000 -0.504215 H 2.043525 0.000012 1.900159 H 1.018701 -0.879225 3.053256 H 1.018686 0.879210 3.053274 217.4 56.5 330.5 640.3 854.7 966.3 999.3 1057.0 1343.5 1386.7 1415.5 1460.2 1468.1 1589.9 3004.7 3022.7 3092.0 3095.6 OH O 0.000000 0.000000 0.104364 H 0.000000 0.000000 -0.866409 3750.3807 !----------------------------------------------- P11: CH3CHCHO + O CH3CHCHO C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.428453 C 1.235819 0.000000 2.242999 O -1.018066 0.000000 -0.684479 H -0.967466 0.000000 1.912934 H 0.996595 0.000000 -0.477722 H 2.128468 0.000002 1.620345 H 1.272610 0.873416 2.898893 H 1.272612 -0.873419 2.898890 137.9 202.8 307.6 557.1 721.7 906.0 939.0 1029.1 1149.7 1192.7 1353.5 1413.5 1445.2 1479.6 1506.2 1636.4 2931.9 3026.9 3070.2 3127.1 3197.7 !----------------------------------------------- P12: CH3CHCO+OH CH3CHCO C -0.477189 0.575516 0.000004 C 0.754948 0.127254 -0.000005 C -1.683876 -0.329859 0.000001 O 1.850314 -0.277464 -0.000013 H -0.588744 1.649355 0.000013 H -1.388714 -1.376555 -0.000006 H -2.301071 -0.158572 -0.881316 H -2.301067 -0.158583 0.881325 146.6 209.2 517.8 545.5 650.2 907.5 1066.3 1090.9 1155.8 1414.8 1429.3 1498.1 1525.9 2196.4 3051.1 3106.8 3135.7 3212.8 OH O 0.000000 0.000000 0.104364 H 0.000000 0.000000 -0.866409 3750.3807 !----------------------------------------------- P13: CH2CHCHO + OH CH2CHCHO C -0.002260 0.000000 0.006214 C 0.002032 0.000000 1.476403 O 0.996376 0.000000 -0.680006 C -1.143124 0.000000 2.159345 H -1.010735 0.000000 -0.451046 H 0.968092 0.000000 1.962338 H -1.169866 0.000000 3.238493 H -2.093691 0.000000 1.641576 169.2 321.4 573.6 618.6 928.6 1002.4 1030.9 1043.7 1178.8 1305.7 1397.5 1465.0 1676.7 1761.0 2910.3 3158.5 3203.1 3254.1 OH O 0.000000 0.000000 0.104364 H 0.000000 0.000000 -0.866409 3744.11 !----------------------------------------------- P14: CH2CHOCHO + H CH2CHOCHO C -0.895334 0.341860 0.000000 O 0.004005 -0.713732 -0.000001 C 1.325312 -0.410932 0.000000 C -2.195235 0.096333 0.000000 H 1.889925 -1.346297 -0.000001 O 1.801129 0.688729 0.000001 H -0.442365 1.319713 0.000002 H -2.579774 -0.911532 -0.000002 H -2.888995 0.920493 0.000000 80.0 294.6 250.4 441.0 732.0 803.6 884.1 908.6 1002.3 1038.3 1143.1 1195.1 1328.2 1412.5 1436.3 1711.0 1795.8 3092.9 3189.2 3247.3 3288.0 !----------------------------------------------- P15: HCOCHO + CH3 HCOCHO C -0.002836 -0.759254 0.000000 C 0.002834 0.759256 0.000000 O 1.033291 1.386344 0.000000 H -0.996692 1.225138 0.000000 O -1.033293 -1.386342 0.000000 H 0.996690 -1.225136 0.000000 133.4 335.3 557.3 826.5 1084.3 1085.7 1344.5 1386.7 1769.3 1780.1 2973.2 2978.1 CH3 C 0.000001 0.000002 -0.000003 H -0.263832 -1.042952 -0.000003 H -0.771306 0.749965 -0.000003 H 1.035141 0.292992 -0.000003 514.4 1427.7 1427.7 3139.6 3320.8 3320.8 !----------------------------------------------- P16: CH3CHO + HCO CH3CHO C -0.228718 0.398218 0.000001 C 1.168519 -0.147525 0.000000 H 1.703639 0.222279 0.876103 H 1.703648 0.222306 -0.876087 H 1.155177 -1.233228 -0.000017 O -1.229233 -0.277755 -0.000016 H -0.301046 1.503106 0.000019 159.6 509.0 781.5 895.4 1139.1 1142.5 1389.4 1433.5 1473.5 1485.0 1796.2 2907.8 3049.3 3110.8 3166.9 HCO C 0.059189 0.587579 0.000000 O 0.062197 -0.590742 0.000000 H -0.867204 1.216523 0.000000 1120.5 1894.9 2691.0 !----------------------------------------------- P17: CO2 + CH3CH2 CO2 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.164331 O 0.000000 0.000000 -1.164331 663.7 663.7 1344.7 2403.7 CH3CH2 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.484559 H 1.012139 0.000000 1.888128 H -0.528134 0.863414 1.888130 H -0.498331 -0.889027 1.891545 H 0.769318 -0.514811 -0.553010 H -0.840264 0.388338 -0.553033 116.6 480.2 818.0 990.7 1073.8 1207.4 1412.9 1484.1 1497.1 1498.2 2985.3 3071.6 3116.3 3174.7 3277.3 !----------------------------------------------- P4: CH3CCH + HO2 HO2 O 0.056229 -0.614712 0.000000 H -0.883848 -0.864359 0.000000 O 0.049745 0.714321 0.000000 1174.0 1434.3 3648.1 CH3CCH C -0.215534 -0.000001 0.000000 H 1.628085 0.616432 0.810037 C -1.419964 -0.000001 -0.000003 H 1.628088 0.393294 -0.938863 C 1.241239 0.000000 0.000001 H -2.479564 -0.000002 -0.000005 H 1.628088 -1.009727 0.128828 336.9 336.9 651.6 651.6 944.9 1065.7 1065.7 1426.0 1494.6 1494.6 2195.6 3057.9 3124.7 3124.7 3492.8 ---------------------------------------------- P7: CH3COCHO + H CH3COCHO C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.529220 O 1.009040 0.000000 2.190157 C 1.331879 0.000000 -0.685183 O -1.074425 -0.000005 -0.562713 H -1.012938 -0.000005 1.966482 H 1.906037 0.872217 -0.373746 H 1.192997 -0.000005 -1.760849 H 1.906037 -0.872216 -0.373742 86.5 129.7 248.8 468.7 482.7 572.8 790.6 915.2 1017.8 1085.3 1261.0 1365.1 1403.2 1469.3 1476.2 1767.0 1775.3 2969.4 3065.6 3127.5 3181.1 !----------------------------------------------- P8: CH2CO + CH2OH CH2CO C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.310948 H 0.937714 0.000000 1.838668 H -0.937714 0.000000 1.838668 O -0.000002 0.000000 -1.163710 439.8 540.7 590.8 994.5 1163.6 1418.7 2207.8 3208.1 3307.2 CH2OH C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.079686 O 1.196281 0.000000 -0.658999 H -0.795949 0.464568 -0.555332 H 1.874899 -0.351837 -0.077942 434.1 594.6 1065.7 1211.1 1375.1 1501.1 3154.0 3297.9 3854.6 !----------------------------------------------- P9: CH2O + CH3CO CH3CO C 1.170707 -0.098356 0.000002 C -0.240621 0.433210 0.000006 O -1.255220 -0.176443 -0.000008 H 1.685764 0.287782 -0.876946 H 1.178562 -1.188293 -0.000016 H 1.685759 0.287753 0.876965 107.5 469.8 865.1 962.0 1059.3 1366.5 1470.7 1472.8 1897.3 3048.8 3143.5 3148.9 CH2O C 0.000000 0.530258 0.000000 O 0.000000 -0.673678 0.000000 H 0.000000 1.115530 0.934874 H 0.000000 1.115530 -0.934874 1208.4 1275.7 1546.6 1796.2 2923.0 2983.8 !----------------------------------------------- TS 25: W11 to W12 C 0.195167 0.872685 -0.020735 C -0.718919 -0.095249 0.181417 O 1.475941 0.472963 -0.014805 C -2.168785 -0.194127 -0.049298 O 1.436213 -0.952282 -0.071346 H 0.077744 1.948600 -0.034325 H -2.369988 -0.727713 -0.981195 H -2.616405 0.798481 -0.152966 H -2.675449 -0.726933 0.752494 H 0.304452 -1.011265 0.332870 137.6 211.3 255.6 463.9 527.6 723.6 856.3 884.4 965.4 1028.5 1056.9 1099.1 1160.6 1286.8 1404.0 1477.6 1493.6 1615.6 1876.5 3021.5 3076.3 3120.3 3195.5 -1928.1 !----------------------------------------------- TS 26: W11 to W13 C -1.070137 0.416784 0.000007 C 0.114844 -0.251707 -0.000002 O 1.216428 0.568779 0.000004 C -2.377702 -0.287071 0.000002 H 1.310295 -1.127054 -0.000014 H -1.072215 1.502997 0.000018 H -2.243170 -1.365131 -0.000010 H -2.967561 -0.003401 -0.874416 H -2.967557 -0.003420 0.874428 O 2.234650 -0.355887 -0.000008 131.6 210.4 224.8 232.0 496.0 717.0 737.2 783.2 969.3 1042.8 1057.2 1105.3 1166.0 1320.6 1414.5 1473.8 1485.9 1561.4 2089.5 3035.8 3081.3 3136.4 3152.9 -2094.0 !----------------------------------------------- TS 27: W11 to W14 C 0.822366 0.107631 0.403283 C -0.239020 0.338372 -0.405777 O -1.467149 0.616200 0.136483 C 2.201601 -0.142649 -0.089633 H -0.176789 0.362046 -1.485789 H 0.630483 0.105540 1.467665 H 2.253233 -0.120190 -1.175846 H 2.556371 -1.116022 0.253401 H 2.895671 0.600556 0.306149 O -1.612042 -0.826015 0.025917 150.8 196.4 259.7 305.8 525.6 801.2 818.3 931.7 948.8 1050.9 1141.7 1184.4 1292.1 1338.1 1422.2 1484.4 1486.4 1575.3 3043.5 3094.3 3136.5 3192.8 3204.7 -559.9 !----------------------------------------------- TS 28: W11 to W15 C -0.565486 -0.012031 0.397366 C 0.401285 0.928497 0.006849 O 1.545801 0.266551 -0.029343 O 0.895759 -1.082220 -0.119163 C -1.946259 -0.045556 -0.165900 H -0.435927 -0.495253 1.357577 H 0.308905 1.880377 -0.494680 H -2.684865 0.179904 0.604519 H -2.157822 -1.053059 -0.523694 H -2.062342 0.639582 -1.002031 97.7 258.7 327.8 398.3 635.2 684.5 1033.9 1137.7 1180.5 1251.8 1344.7 1407.1 1473.1 1493.0 1537.0 3050.7 3113.7 3139.8 3157.5 3212.8 -637.8 !----------------------------------------------- TS 29: W11 to P11 CASPT2(7,6)/cc-pVTZ O -0.7609625920 0.1286633923 -1.0347314588 C -0.3837262913 -0.3710469942 0.0647231631 C 0.0265315918 0.4171345977 1.1319309503 H 0.0786312353 1.4830996936 0.9560693476 O 0.7075358891 -0.0247549439 -2.3308279290 H -0.4103478888 -1.4564982354 0.1964979696 C 0.3468341504 -0.1230201738 2.4765201456 H 0.2589767401 -1.2062393839 2.5026553740 H 1.3621921895 0.1501518315 2.7648789205 H -0.3179304152 0.2968673593 3.2316979457 114.53 160.11 199.70 309.16 540.42 633.28 822.01 929.47 1031.66 1064.06 1159.50 1290.64 1371.01 1397.02 1420.29 1491.66 1506.57 1680.84 3072.31 3087.43 3143.07 3179.87 3232.84 -273.13 !----------------------------------------------- TS 30: W11 to P13 C 0.251552 1.080148 -0.074235 C -1.044812 0.691212 -0.016687 C -1.441654 -0.701384 0.013773 O 1.305254 0.268399 0.061441 H -1.761673 1.479090 0.179022 H 0.577768 2.109285 -0.071687 O 0.998801 -1.105498 -0.028318 H -1.407687 -1.250296 -0.924321 H -2.327562 -0.926079 0.595697 H -0.202735 -1.149601 0.282427 190.5 453.8 494.9 508.2 609.4 762.1 829.7 891.2 931.2 990.6 1024.0 1068.1 1165.0 1258.6 1284.6 1419.0 1494.7 1570.2 1637.2 3096.0 3168.8 3184.1 3232.0 -1825.6 !----------------------------------------------- TS 31: W12 to P10 CASPT2(7,6)/cc-pVTZ C 0.4230200228 0.3693470210 0.0955462460 C 0.0107380474 -0.3353788777 1.2137410158 C -0.4023207813 0.0324854511 2.5711346741 H 0.4150660056 1.4657834639 0.1752923044 H -1.4104553952 -0.3248543730 2.7763354936 H -0.3907951691 1.1178804589 2.6932798298 H 0.2624274100 -0.4045998760 3.3147575085 O 0.8117224263 -0.1710068877 -0.9692351698 O -0.7614967628 -0.0017618043 -2.3214934640 H -0.0481119673 0.0963243746 -2.9653243702 82.03 110.10 132.43 195.48 243.14 272.35 532.02 638.98 910.00 945.76 1017.77 1085.49 1334.77 1390.80 1422.86 1469.74 1478.50 1496.13 3018.58 3057.93 3144.79 3158.75 3839.19 -267.25 !----------------------------------------------- TS 32: W12 to P4 C -0.115072 1.273814 0.072835 C -1.110091 0.546795 0.050098 O 1.521810 0.375135 -0.102781 C -1.955314 -0.627457 -0.036855 O 1.381422 -1.009682 -0.048317 H 0.331123 2.239274 0.137009 H -2.638039 -0.563983 -0.882898 H -2.541040 -0.769609 0.870162 H -1.317334 -1.505010 -0.180327 H 1.474195 -1.189654 0.897837 85.3 108.2 127.5 280.1 343.9 427.6 472.3 688.1 841.9 938.3 995.9 1033.2 1069.7 1391.2 1406.1 1479.4 1485.2 2017.0 3023.8 3097.7 3124.4 3403.1 3726.6 -692.9 !----------------------------------------------- TS 33: W13 to P12 C 0.047915 0.144813 -0.113333 O 1.206668 0.588759 -0.271026 C -1.185305 0.485419 0.203193 O 2.236917 -0.587277 -0.065510 C -2.393766 -0.372313 -0.030012 H -1.328474 1.455606 0.675146 H 2.930061 -0.062015 0.360692 H -2.920398 -0.559177 0.906779 H -2.114447 -1.328873 -0.463433 H -3.096624 0.117370 -0.704692 118.3 150.5 178.8 259.0 298.8 487.3 590.0 726.3 904.4 1056.7 1073.2 1130.2 1248.2 1336.8 1422.8 1496.0 1507.8 1735.2 3045.8 3097.3 3097.4 3145.2 3760.0 -1167.5 --------------------------------------------- TS 34: W14 to W16 CASPT2(9,8)/cc-pVTZ C -0.1195426378 0.3980734049 0.3774054844 O 1.0368967772 -0.0752509779 0.9917850468 O -0.7635404867 -0.0555725855 1.5030483023 C -0.1990352290 -0.4094180530 -0.8245386564 C -0.0144304973 0.1219377864 -2.1951391307 H -0.1554477890 1.4774463520 0.2292068409 H -0.3038162197 -1.4703605307 -0.6540295243 H 0.8819072114 -0.2862659135 -2.6630959211 H 0.0609757779 1.2062799390 -2.1982604652 H -0.8544477721 -0.1683599065 -2.8288913293 112.3 153.62 287.48 364.64 520.81 696.01 905.78 952.94 1000.19 1139.76 1209.01 1226.76 1243.41 1330.24 1407.55 1471.88 1487.27 1527.95 3064.07 3113.46 3130.76 3179.44 3258.34 -1500.02 !----------------------------------------------- TS 35: W15 to W17 C -0.708332 0.928224 0.062314 O -1.412061 -0.049332 -0.434745 O -0.357081 -1.095697 0.185984 C 0.448109 0.111646 0.494069 C 1.732162 0.103500 -0.307617 H -1.165210 1.818596 0.473842 H 0.658694 0.191924 1.564020 H 2.291890 1.021728 -0.132001 H 1.510727 0.016794 -1.368323 H 2.352394 -0.737909 -0.004672 254.9 174.4 337.5 472.3 653.1 798.1 860.1 922.0 1040.7 1093.1 1127.3 1212.6 1287.8 1366.0 1378.4 1415.1 1499.4 1504.6 3032.0 3059.6 3131.3 3152.5 3174.1 -2738.5 !----------------------------------------------- TS 36: W16 to W17 C 0.520505 0.122819 -0.450251 C -0.826880 -0.280664 0.376868 O 0.007535 1.212076 0.129455 C 1.795908 -0.472820 0.075615 H 0.346326 0.005015 -1.521179 H -0.580184 -0.529763 1.407057 O -1.877631 -0.449116 -0.189681 H 1.822744 -0.436435 1.162117 H 2.632969 0.116615 -0.302315 H 1.919731 -1.498535 -0.267262 193.4 248.9 293.9 443.5 503.2 688.3 907.4 936.8 960.9 1114.0 1142.4 1270.1 1316.6 1405.3 1428.8 1489.5 1498.6 1648.8 3051.2 3071.5 3111.0 3121.2 3152.1 -360.0 !----------------------------------------------- TS 37: W16 to W18 C -0.006687 0.010388 0.003424 C -0.005873 0.051507 1.694447 O 1.140793 0.006474 0.770830 C -0.421531 -1.235268 -0.713857 H -0.286973 0.978485 -0.413915 H -0.240665 -0.945706 2.082427 O -0.334353 1.106303 2.259015 H -0.241885 -2.127786 -0.109126 H 0.173596 -1.330494 -1.633427 H -1.476507 -1.188766 -1.000832 3106.6835 3091.6250 3058.6002 3040.2904 2987.1303 1496.9884 1492.3839 1433.3684 1424.0953 1402.1079 1357.2109 1207.3748 1139.0078 1090.1938 975.0391 920.3762 887.2395 717.1306 558.2169 481.8418 335.6136 275.6770 272.6957 -236.8 !----------------------------------------------- TS 38: W17 to W7 C 0.032211 -0.249165 -0.079591 C -0.102966 0.240513 1.448072 C 1.391742 -0.043465 -0.685656 H -0.408771 0.953203 0.298846 O -0.853021 -0.983669 -0.506065 H -1.097653 -0.018868 1.823720 O 0.847339 0.639822 2.091662 H 1.286238 0.157039 -1.748655 H 1.921383 0.764683 -0.189703 H 1.962638 -0.962405 -0.562765 135.0 246.2 273.0 448.2 498.1 549.5 723.0 977.1 1013.7 1085.6 1121.2 1208.1 1315.2 1405.5 1480.7 1488.8 1633.8 1668.3 1711.2 3053.2 3072.8 3147.0 3172.2 -1040.4 !----------------------------------------------- TS 39: W17 to P15 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.521184 C 2.174400 0.000000 -0.009211 H -0.013720 1.005562 -0.451236 O -0.315976 -1.011541 -0.618292 H -0.030258 -1.011612 1.963925 O -0.017732 1.013562 2.174725 H 2.275862 -0.052767 -1.080967 H 2.350220 0.947974 0.475247 H 2.378240 -0.901390 0.547747 194.0 119.7 144.8 291.2 344.1 544.3 569.4 594.1 882.8 951.3 1047.5 1071.1 1335.5 1374.5 1431.9 1443.3 1628.0 1774.4 2950.1 2959.3 3116.3 3287.8 3295.6 -368.7 !----------------------------------------------- TS 40: W17 to P16 C 0.661905 0.221979 0.403382 C -1.105734 -0.177430 -0.374774 C 1.487735 -0.954393 -0.077201 H 0.317686 0.140274 1.448462 O 0.761702 1.347680 -0.129263 H -0.965603 -0.120133 -1.467279 O -2.098489 -0.165317 0.251122 H 2.492555 -0.847958 0.335124 H 1.079250 -1.904071 0.265587 H 1.569734 -0.945397 -1.162120 208.3 77.3 182.7 312.2 347.2 511.0 737.9 878.4 924.4 1083.7 1121.0 1154.5 1377.1 1398.9 1478.8 1489.4 1569.8 1888.4 2927.3 2933.5 3047.2 3117.0 3144.6 -380.9 !----------------------------------------------- TS 41: W18 to W19 O 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.460150 C 1.361262 0.000000 2.057837 C -0.552032 -1.214745 -0.148134 H -0.734614 0.697741 1.844932 H -0.591534 -1.286943 1.234514 O -0.846457 -1.815321 -1.125582 H 1.292843 -0.040865 3.143441 H 1.943491 -0.851064 1.707953 H 1.901536 0.910341 1.784241 202.7 314.8 116.9 393.6 494.8 671.3 821.2 878.2 992.3 1086.2 1119.0 1179.3 1223.5 1359.0 1420.8 1485.5 1496.1 1875.8 1913.6 3032.5 3102.6 3136.7 3162.1 -2171.8 !----------------------------------------------- TS 42: W18 to P14 O 0.054431 0.709768 -0.040970 C -0.834505 -0.345236 -0.080267 C -2.142104 -0.098455 -0.123325 C 1.378231 0.414008 0.044895 H -0.384697 -1.323273 -0.032297 H 1.935983 1.352625 0.069246 O 1.854505 -0.683718 0.085535 H -2.831046 -0.921919 -0.207851 H -2.720060 0.060502 1.817794 H -2.519078 0.906665 -0.225318 74.0 219.9 251.1 312.0 356.2 443.6 775.7 803.9 890.3 941.8 999.9 1035.2 1145.2 1187.6 1324.3 1411.0 1435.4 1686.5 1796.9 3098.9 3192.0 3248.5 3291.9 -603.0 !----------------------------------------------- TS 43: W18 to P16 O 0.086244 0.779339 -0.082846 C 0.814695 -0.230021 -0.154657 C 2.278243 -0.165846 0.085021 C -1.630047 0.415988 0.167860 H 0.335204 -1.192491 -0.351059 H -2.037052 1.296281 -0.348593 O -1.908068 -0.739902 0.037603 H 2.814982 -0.594574 -0.762503 H 2.600531 0.858546 0.244905 H 2.537334 -0.771220 0.957498 113.9 292.8 169.8 132.3 411.8 595.5 749.7 840.1 964.1 1073.7 1133.0 1158.4 1360.8 1411.7 1469.8 1480.8 1571.9 1741.8 2957.4 3036.9 3072.6 3094.2 3164.0 -930.4 !----------------------------------------------- TS 44: W19 to P17 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.863823 C 1.089682 0.000000 2.427015 C -1.062741 -0.986060 -0.330740 H 1.028046 -0.274840 -0.193378 H -2.013300 -0.704617 0.118111 H -1.210142 -1.031976 -1.414017 H -0.798154 -1.984767 0.009410 O 2.268922 0.006972 2.311557 H -0.220309 1.045467 -0.159150 13.9 198.4 152.0 252.1 516.9 650.1 760.7 864.1 925.8 1074.9 1090.7 1158.1 1236.3 1415.7 1491.0 1496.5 1506.5 2007.9 3028.0 3101.6 3141.0 3151.6 3243.6 -892.0 !----------------------------------------------- TS 17: W7 to W9 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.542992 O 1.344817 0.000000 1.901140 C 1.440295 0.141698 -0.459784 O -0.942316 -0.115770 -0.729483 H -0.529731 -0.892418 1.886636 H -0.528914 0.892137 1.892362 H 1.853898 0.025740 0.761338 H 1.699223 1.138371 -0.807160 H 1.793720 -0.637842 -1.126573 45.0 291.7 455.1 460.0 572.1 640.3 755.9 842.0 1029.4 1066.9 1085.0 1122.3 1176.3 1213.1 1285.9 1421.7 1502.6 1712.3 1868.4 3018.6 3065.3 3111.2 3195.1 -1798.7 !----------------------------------------------- TS 18: W7 to P7 C 0.032883 0.626210 -0.043075 C -1.297277 -0.150727 -0.070856 O -1.375457 -1.299913 -0.455397 C 1.287001 -0.173165 -0.218456 O -0.021773 1.831676 0.058835 H -1.161636 -0.251806 1.734065 H -2.178574 0.497231 0.080089 H 1.355278 -0.932322 0.560346 H 2.150028 0.483084 -0.187819 H 1.246314 -0.707724 -1.166790 89.7 132.8 249.2 313.9 415.2 483.7 512.7 576.1 781.0 938.4 1013.8 1079.9 1240.5 1352.9 1401.9 1469.3 1476.3 1747.3 1775.1 2946.4 3066.4 3129.4 3181.1 -911.6 !----------------------------------------------- TS 19: W7 to P9 C 0.770427 0.193174 0.001479 C -1.280949 0.644224 -0.006190 C 0.891687 -1.290365 0.005053 O 1.560877 1.065707 0.002190 H -1.155075 1.233051 0.917981 O -1.874564 -0.439039 -0.005829 H -1.149024 1.229119 -0.932013 H 0.354913 -1.665707 0.874074 H 1.935238 -1.595333 0.009106 H 0.360581 -1.669434 -0.865832 53.0 97.9 182.7 298.1 359.4 478.6 677.4 903.4 1003.4 1058.1 1127.8 1240.3 1377.0 1453.5 1454.8 1478.2 1637.6 1924.7 2908.6 2956.2 3065.8 3149.3 3170.2 -182.7 !----------------------------------------------- TS 22: W9 to P8 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 2.030524 O 1.237844 0.000000 2.559794 C 1.275475 -0.121221 -0.368120 O -1.168150 0.134393 -0.237185 H -0.504957 -0.943502 2.170267 H -0.587063 0.904020 2.124568 H 2.057099 -0.300036 0.344022 H 1.489552 -0.087204 -1.425794 H 1.611756 0.886721 2.510746 70.3 303.7 238.7 373.2 429.1 473.3 567.9 645.1 758.2 977.6 1069.7 1116.3 1138.4 1234.2 1397.6 1443.8 1514.3 1936.6 3133.6 3186.1 3265.1 3312.3 3811.1 -235.1 !---------------------------------------