23
Frequency 398.29i
H 4.9180 -1.1293 -0.0046 -0.0313 -0.0313 -0.0006
C 3.9620 -0.6447 0.0004 -0.0822 -0.0566 -0.0012
C 1.4814 0.6014 0.0131 0.1888 0.5791 0.0104
C 3.3473 -0.3123 -1.1947 -0.0753 -0.0448 -0.0030
C 3.3393 -0.3526 1.2019 -0.0753 -0.0448 0.0010
C 2.1050 0.2725 1.2090 0.0473 0.1981 0.0019
C 2.1129 0.3128 -1.1891 0.0473 0.1981 0.0050
H 3.8239 -0.5440 -2.1269 -0.0363 -0.0394 -0.0011
H 3.8098 -0.6155 2.1289 -0.0363 -0.0394 -0.0004
H 1.6268 0.4899 2.1453 0.0382 0.1044 0.0017
H 1.6409 0.5615 -2.1206 0.0382 0.1044 0.0020
Br -0.7503 -1.9945 -0.0381 0.0045 -0.0541 -0.0009
Pd -0.6477 0.5324 0.0049 -0.2091 0.0108 -0.0005
P -3.1254 0.2543 -0.0079 0.0722 0.0061 0.0003
H -3.6203 -0.5075 1.0416 0.0067 0.0073 0.0010
H -3.6133 -0.4717 -1.0857 0.0067 0.0073 -0.0007
H -4.0760 1.2818 0.0063 0.0294 0.0145 0.0003
H -1.1685 2.9467 0.9549 0.0687 0.0109 -0.0073
C -0.6644 2.6875 0.0412 0.0745 -0.3766 -0.0061
C 0.7276 2.5927 0.0441 0.2955 -0.4270 -0.0062
H -1.1626 2.9774 -0.8665 0.0686 0.0107 0.0081
H 1.2686 2.7683 0.9500 0.0472 0.0474 -0.0083
H 1.2744 2.7985 -0.8520 0.0472 0.0470 0.0102
23
Frequency 0.28
H 4.9180 -1.1293 -0.0046 0.0019 0.0333 -0.1113
C 3.9620 -0.6447 0.0004 -0.0039 0.0928 -0.2764
C 1.4814 0.6014 0.0131 -0.0309 0.0362 0.0011
C 3.3473 -0.3123 -1.1947 -0.0926 0.1833 -0.2056
C 3.3393 -0.3526 1.2019 0.0713 -0.0260 -0.2085
C 2.1050 0.2725 1.2090 0.0578 -0.0542 -0.0700
C 2.1129 0.3128 -1.1891 -0.1062 0.1552 -0.0670
H 3.8239 -0.5440 -2.1269 -0.0437 0.0798 -0.0749
H 3.8098 -0.6155 2.1289 0.0407 -0.0279 -0.0764
H 1.6268 0.4899 2.1453 0.0338 -0.0425 -0.0054
H 1.6409 0.5615 -2.1206 -0.0508 0.0655 -0.0038
Br -0.7503 -1.9945 -0.0381 0.0613 -0.0241 -0.1903
Pd -0.6477 0.5324 0.0049 -0.0891 -0.0322 0.4166
P -3.1254 0.2543 -0.0079 -0.0395 -0.1047 0.4566
H -3.6203 -0.5075 1.0416 0.0186 -0.0487 0.0729
H -3.6133 -0.4717 -1.0857 -0.0237 0.0053 0.0737
H -4.0760 1.2818 0.0063 -0.0135 -0.0254 0.1273
H -1.1685 2.9467 0.9549 -0.0056 -0.0306 0.1120
C -0.6644 2.6875 0.0412 -0.0757 -0.0144 0.3292
C 0.7276 2.5927 0.0441 -0.0734 0.0166 0.2261
H -1.1626 2.9774 -0.8665 -0.0418 0.0156 0.1126
H 1.2686 2.7683 0.9500 -0.0045 -0.0146 0.0593
H 1.2744 2.7985 -0.8520 -0.0403 0.0310 0.0600
23
Frequency 0.33
H 4.9180 -1.1293 -0.0046 -0.0066 0.0185 0.0924
C 3.9620 -0.6447 0.0004 -0.0271 0.0552 0.2840
C 1.4814 0.6014 0.0131 -0.0386 0.0333 0.1942
C 3.3473 -0.3123 -1.1947 -0.0037 0.0161 0.2611
C 3.3393 -0.3526 1.2019 -0.0562 0.0834 0.2620
C 2.1050 0.2725 1.2090 -0.0620 0.0725 0.2172
C 2.1129 0.3128 -1.1891 -0.0094 0.0052 0.2163
H 3.8239 -0.5440 -2.1269 0.0055 -0.0017 0.0806
H 3.8098 -0.6155 2.1289 -0.0215 0.0330 0.0811
H 1.6268 0.4899 2.1453 -0.0245 0.0274 0.0582
H 1.6409 0.5615 -2.1206 0.0026 -0.0073 0.0577
Br -0.7503 -1.9945 -0.0381 -0.0363 0.0303 0.5622
Pd -0.6477 0.5324 0.0049 -0.1124 0.0413 0.4440
P -3.1254 0.2543 -0.0079 -0.0562 -0.0141 0.1643
H -3.6203 -0.5075 1.0416 -0.0149 0.0047 0.0327
H -3.6133 -0.4717 -1.0857 -0.0013 -0.0126 0.0325
H -4.0760 1.2818 0.0063 -0.0129 -0.0049 0.0152
H -1.1685 2.9467 0.9549 -0.0233 0.0104 0.0203
C -0.6644 2.6875 0.0412 -0.0579 0.0147 0.0882
C 0.7276 2.5927 0.0441 -0.0572 0.0273 0.1216
H -1.1626 2.9774 -0.8665 -0.0117 -0.0044 0.0200
H 1.2686 2.7683 0.9500 -0.0228 0.0167 0.0373
H 1.2744 2.7985 -0.8520 -0.0114 0.0021 0.0371
23
Frequency 0.39
H 4.9180 -1.1293 -0.0046 -0.0194 0.0635 -0.0064
C 3.9620 -0.6447 0.0004 -0.0715 0.2097 -0.0256
C 1.4814 0.6014 0.0131 -0.0834 0.1861 -0.0351
C 3.3473 -0.3123 -1.1947 -0.0720 0.2001 -0.0280
C 3.3393 -0.3526 1.2019 -0.0770 0.2075 -0.0279
C 2.1050 0.2725 1.2090 -0.0830 0.1958 -0.0326
C 2.1129 0.3128 -1.1891 -0.0780 0.1883 -0.0328
H 3.8239 -0.5440 -2.1269 -0.0196 0.0585 -0.0076
H 3.8098 -0.6155 2.1289 -0.0222 0.0623 -0.0075
H 1.6268 0.4899 2.1453 -0.0253 0.0563 -0.0100
H 1.6409 0.5615 -2.1206 -0.0227 0.0524 -0.0100
Br -0.7503 -1.9945 -0.0381 -0.1510 0.4246 -0.0822
Pd -0.6477 0.5324 0.0049 -0.2463 0.4933 -0.1180
P -3.1254 0.2543 -0.0079 -0.1286 0.2281 -0.0712
H -3.6203 -0.5075 1.0416 -0.0218 0.0408 -0.0125
H -3.6133 -0.4717 -1.0857 -0.0205 0.0389 -0.0125
H -4.0760 1.2818 0.0063 -0.0261 0.0386 -0.0144
H -1.1685 2.9467 0.9549 -0.0313 0.0475 -0.0140
C -0.6644 2.6875 0.0412 -0.1034 0.1657 -0.0465
C 0.7276 2.5927 0.0441 -0.1025 0.1790 -0.0431
H -1.1626 2.9774 -0.8665 -0.0302 0.0458 -0.0141
H 1.2686 2.7683 0.9500 -0.0308 0.0542 -0.0123
H 1.2744 2.7985 -0.8520 -0.0297 0.0526 -0.0123
23
Frequency 0.40
H 4.9180 -1.1293 -0.0046 0.0450 0.0082 0.0005
C 3.9620 -0.6447 0.0004 0.1609 0.0391 0.0096
C 1.4814 0.6014 0.0131 0.1752 0.0674 0.0300
C 3.3473 -0.3123 -1.1947 0.1607 0.0578 0.0149
C 3.3393 -0.3526 1.2019 0.1683 0.0346 0.0145
C 2.1050 0.2725 1.2090 0.1754 0.0486 0.0248
C 2.1129 0.3128 -1.1891 0.1679 0.0718 0.0251
H 3.8239 -0.5440 -2.1269 0.0449 0.0178 0.0032
H 3.8098 -0.6155 2.1289 0.0488 0.0058 0.0030
H 1.6268 0.4899 2.1453 0.0525 0.0130 0.0083
H 1.6409 0.5615 -2.1206 0.0486 0.0250 0.0084
Br -0.7503 -1.9945 -0.0381 0.3747 0.2410 0.0317
Pd -0.6477 0.5324 0.0049 0.5191 0.2734 0.1087
P -3.1254 0.2543 -0.0079 0.2748 0.1933 0.0677
H -3.6203 -0.5075 1.0416 0.0481 0.0336 0.0106
H -3.6133 -0.4717 -1.0857 0.0462 0.0396 0.0106
H -4.0760 1.2818 0.0063 0.0531 0.0380 0.0161
H -1.1685 2.9467 0.9549 0.0595 0.0257 0.0179
C -0.6644 2.6875 0.0412 0.1992 0.0917 0.0575
C 0.7276 2.5927 0.0441 0.1981 0.0757 0.0519
H -1.1626 2.9774 -0.8665 0.0578 0.0308 0.0180
H 1.2686 2.7683 0.9500 0.0589 0.0176 0.0150
H 1.2744 2.7985 -0.8520 0.0573 0.0227 0.0151
23
Frequency 0.76
H 4.9180 -1.1293 -0.0046 0.0324 0.0972 -0.0176
C 3.9620 -0.6447 0.0004 0.0785 0.2697 -0.0714
C 1.4814 0.6014 0.0131 -0.0071 0.0996 -0.0989
C 3.3473 -0.3123 -1.1947 0.0293 0.1488 -0.0798
C 3.3393 -0.3526 1.2019 0.0847 0.3058 -0.0770
C 2.1050 0.2725 1.2090 0.0418 0.2212 -0.0910
C 2.1129 0.3128 -1.1891 -0.0136 0.0641 -0.0938
H 3.8239 -0.5440 -2.1269 0.0072 0.0349 -0.0218
H 3.8098 -0.6155 2.1289 0.0357 0.1158 -0.0203
H 1.6268 0.4899 2.1453 0.0137 0.0724 -0.0275
H 1.6409 0.5615 -2.1206 -0.0148 -0.0086 -0.0289
Br -0.7503 -1.9945 -0.0381 0.4401 -0.1484 0.3115
Pd -0.6477 0.5324 0.0049 -0.0076 -0.1418 -0.1421
P -3.1254 0.2543 -0.0079 0.0262 -0.3520 0.0399
H -3.6203 -0.5075 1.0416 0.0266 -0.0534 0.0249
H -3.6133 -0.4717 -1.0857 0.0124 -0.0939 0.0242
H -4.0760 1.2818 0.0063 -0.0157 -0.0823 -0.0064
H -1.1685 2.9467 0.9549 -0.0430 -0.0061 -0.0566
C -0.6644 2.6875 0.0412 -0.1502 -0.0464 -0.1891
C 0.7276 2.5927 0.0441 -0.1437 0.0497 -0.2133
H -1.1626 2.9774 -0.8665 -0.0551 -0.0407 -0.0572
H 1.2686 2.7683 0.9500 -0.0394 0.0425 -0.0686
H 1.2744 2.7985 -0.8520 -0.0515 0.0083 -0.0693
23
Frequency 0.85
H 4.9180 -1.1293 -0.0046 -0.0175 -0.0569 -0.0699
C 3.9620 -0.6447 0.0004 -0.0403 -0.1568 -0.2128
C 1.4814 0.6014 0.0131 0.0115 -0.0546 -0.1390
C 3.3473 -0.3123 -1.1947 -0.1065 -0.2199 -0.1963
C 3.3393 -0.3526 1.2019 0.0519 -0.0428 -0.1928
C 2.1050 0.2725 1.2090 0.0779 0.0081 -0.1564
C 2.1129 0.3128 -1.1891 -0.0806 -0.1690 -0.1599
H 3.8239 -0.5440 -2.1269 -0.0517 -0.0893 -0.0612
H 3.8098 -0.6155 2.1289 0.0299 0.0018 -0.0594
H 1.6268 0.4899 2.1453 0.0433 0.0280 -0.0407
H 1.6409 0.5615 -2.1206 -0.0385 -0.0633 -0.0425
Br -0.7503 -1.9945 -0.0381 -0.2527 0.0845 0.5199
Pd -0.6477 0.5324 0.0049 0.0241 0.0945 0.0247
P -3.1254 0.2543 -0.0079 -0.0066 0.2119 0.3120
H -3.6203 -0.5075 1.0416 0.0101 0.0666 0.0823
H -3.6133 -0.4717 -1.0857 -0.0307 0.0210 0.0813
H -4.0760 1.2818 0.0063 0.0113 0.0498 0.0527
H -1.1685 2.9467 0.9549 0.0493 0.0357 -0.0391
C -0.6644 2.6875 0.0412 0.0985 0.0351 -0.1495
C 0.7276 2.5927 0.0441 0.0948 -0.0215 -0.2354
H -1.1626 2.9774 -0.8665 0.0144 -0.0033 -0.0399
H 1.2686 2.7683 0.9500 0.0471 0.0067 -0.0825
H 1.2744 2.7985 -0.8520 0.0126 -0.0319 -0.0833
23
Frequency 31.20
H 4.9180 -1.1293 -0.0046 -0.0003 -0.0017 0.0989
C 3.9620 -0.6447 0.0004 -0.0008 -0.0039 0.2336
C 1.4814 0.6014 0.0131 0.0002 0.0008 -0.0478
C 3.3473 -0.3123 -1.1947 0.0466 -0.1754 0.1618
C 3.3393 -0.3526 1.2019 -0.0477 0.1698 0.1673
C 2.1050 0.2725 1.2090 -0.0454 0.1745 0.0256
C 2.1129 0.3128 -1.1891 0.0453 -0.1752 0.0201
H 3.8239 -0.5440 -2.1269 0.0238 -0.0910 0.0622
H 3.8098 -0.6155 2.1289 -0.0243 0.0888 0.0650
H 1.6268 0.4899 2.1453 -0.0221 0.0941 -0.0070
H 1.6409 0.5615 -2.1206 0.0221 -0.0938 -0.0100
Br -0.7503 -1.9945 -0.0381 0.0015 0.0078 -0.4593
Pd -0.6477 0.5324 0.0049 -0.0001 -0.0003 0.0198
P -3.1254 0.2543 -0.0079 -0.0017 -0.0088 0.5226
H -3.6203 -0.5075 1.0416 0.0479 -0.0185 0.1048
H -3.6133 -0.4717 -1.0857 -0.0486 0.0150 0.1051
H -4.0760 1.2818 0.0063 -0.0005 -0.0026 0.1539
H -1.1685 2.9467 0.9549 0.0563 0.0240 0.0116
C -0.6644 2.6875 0.0412 0.0002 0.0007 -0.0438
C 0.7276 2.5927 0.0441 0.0011 0.0056 -0.3351
H -1.1626 2.9774 -0.8665 -0.0564 -0.0244 0.0104
H 1.2686 2.7683 0.9500 0.0586 0.0438 -0.1406
H 1.2744 2.7985 -0.8520 -0.0577 -0.0390 -0.1424
23
Frequency 67.77
H 4.9180 -1.1293 -0.0046 -0.1001 -0.1499 -0.0028
C 3.9620 -0.6447 0.0004 -0.2606 -0.3498 -0.0067
C 1.4814 0.6014 0.0131 -0.0632 0.0232 0.0002
C 3.3473 -0.3123 -1.1947 -0.2048 -0.2415 -0.0050
C 3.3393 -0.3526 1.2019 -0.2050 -0.2418 -0.0044
C 2.1050 0.2725 1.2090 -0.1083 -0.0511 0.0001
C 2.1129 0.3128 -1.1891 -0.1081 -0.0508 -0.0025
H 3.8239 -0.5440 -2.1269 -0.0711 -0.0927 -0.0018
H 3.8098 -0.6155 2.1289 -0.0712 -0.0928 -0.0018
H 1.6268 0.4899 2.1453 -0.0245 0.0004 0.0000
H 1.6409 0.5615 -2.1206 -0.0244 0.0005 -0.0002
Br -0.7503 -1.9945 -0.0381 0.5894 0.2101 0.0056
Pd -0.6477 0.5324 0.0049 -0.0943 0.2166 0.0031
P -3.1254 0.2543 -0.0079 -0.0364 -0.1941 -0.0031
H -3.6203 -0.5075 1.0416 0.0158 -0.0504 -0.0010
H -3.6133 -0.4717 -1.0857 0.0157 -0.0504 -0.0004
H -4.0760 1.2818 0.0063 -0.0380 -0.0644 -0.0012
H -1.1685 2.9467 0.9549 -0.0166 0.0227 0.0006
C -0.6644 2.6875 0.0412 -0.0522 0.0914 0.0013
C 0.7276 2.5927 0.0441 -0.0580 0.0773 0.0012
H -1.1626 2.9774 -0.8665 -0.0165 0.0227 -0.0000
H 1.2686 2.7683 0.9500 -0.0150 0.0149 0.0008
H 1.2744 2.7985 -0.8520 -0.0149 0.0150 -0.0003
23
Frequency 69.88
H 4.9180 -1.1293 -0.0046 0.0001 0.0005 -0.0361
C 3.9620 -0.6447 0.0004 0.0001 0.0011 -0.0793
C 1.4814 0.6014 0.0131 -0.0002 -0.0007 0.0409
C 3.3473 -0.3123 -1.1947 -0.1824 -0.2466 -0.0555
C 3.3393 -0.3526 1.2019 0.1825 0.2480 -0.0460
C 2.1050 0.2725 1.2090 0.1758 0.2387 0.0128
C 2.1129 0.3128 -1.1891 -0.1760 -0.2390 0.0036
H 3.8239 -0.5440 -2.1269 -0.0951 -0.1292 -0.0233
H 3.8098 -0.6155 2.1289 0.0951 0.1298 -0.0183
H 1.6268 0.4899 2.1453 0.0926 0.1257 0.0121
H 1.6409 0.5615 -2.1206 -0.0927 -0.1260 0.0073
Br -0.7503 -1.9945 -0.0381 0.0009 0.0027 -0.1495
Pd -0.6477 0.5324 0.0049 -0.0015 -0.0073 0.4421
P -3.1254 0.2543 -0.0079 0.0014 0.0070 -0.4255
H -3.6203 -0.5075 1.0416 -0.0706 -0.0543 -0.1508
H -3.6133 -0.4717 -1.0857 0.0716 0.0593 -0.1485
H -4.0760 1.2818 0.0063 0.0003 0.0014 -0.0876
H -1.1685 2.9467 0.9549 0.0444 0.0088 0.0579
C -0.6644 2.6875 0.0412 -0.0004 -0.0020 0.1234
C 0.7276 2.5927 0.0441 0.0003 0.0019 -0.1116
H -1.1626 2.9774 -0.8665 -0.0448 -0.0107 0.0572
H 1.2686 2.7683 0.9500 0.0463 0.0276 -0.0657
H 1.2744 2.7985 -0.8520 -0.0459 -0.0253 -0.0669
23
Frequency 108.04
H 4.9180 -1.1293 -0.0046 0.0163 0.0436 0.0008
C 3.9620 -0.6447 0.0004 0.0204 0.0794 0.0014
C 1.4814 0.6014 0.0131 -0.0596 -0.0802 -0.0015
C 3.3473 -0.3123 -1.1947 -0.0036 0.0319 0.0005
C 3.3393 -0.3526 1.2019 -0.0036 0.0319 0.0006
C 2.1050 0.2725 1.2090 -0.0442 -0.0498 -0.0015
C 2.1129 0.3128 -1.1891 -0.0442 -0.0498 -0.0005
H 3.8239 -0.5440 -2.1269 0.0035 0.0181 0.0003
H 3.8098 -0.6155 2.1289 0.0035 0.0181 0.0003
H 1.6268 0.4899 2.1453 -0.0174 -0.0232 -0.0008
H 1.6409 0.5615 -2.1206 -0.0174 -0.0232 -0.0001
Br -0.7503 -1.9945 -0.0381 0.4653 -0.1196 -0.0005
Pd -0.6477 0.5324 0.0049 -0.2151 -0.2416 -0.0048
P -3.1254 0.2543 -0.0079 -0.1694 0.6868 0.0110
H -3.6203 -0.5075 1.0416 -0.0939 0.1598 -0.0000
H -3.6133 -0.4717 -1.0857 -0.0939 0.1596 0.0048
H -4.0760 1.2818 0.0063 0.0564 0.2015 0.0036
H -1.1685 2.9467 0.9549 -0.0096 -0.0170 -0.0004
C -0.6644 2.6875 0.0412 -0.0439 -0.0803 -0.0015
C 0.7276 2.5927 0.0441 -0.0434 -0.1005 -0.0018
H -1.1626 2.9774 -0.8665 -0.0096 -0.0170 -0.0002
H 1.2686 2.7683 0.9500 -0.0128 -0.0280 -0.0008
H 1.2744 2.7985 -0.8520 -0.0128 -0.0280 -0.0003
23
Frequency 120.27
H 4.9180 -1.1293 -0.0046 0.0001 0.0006 -0.0380
C 3.9620 -0.6447 0.0004 0.0002 0.0008 -0.0462
C 1.4814 0.6014 0.0131 -0.0006 -0.0029 0.1732
C 3.3473 -0.3123 -1.1947 -0.1792 -0.1437 0.0021
C 3.3393 -0.3526 1.2019 0.1792 0.1435 0.0082
C 2.1050 0.2725 1.2090 0.1581 0.1134 0.1181
C 2.1129 0.3128 -1.1891 -0.1589 -0.1173 0.1132
H 3.8239 -0.5440 -2.1269 -0.0937 -0.0768 -0.0119
H 3.8098 -0.6155 2.1289 0.0937 0.0771 -0.0087
H 1.6268 0.4899 2.1453 0.0817 0.0549 0.0474
H 1.6409 0.5615 -2.1206 -0.0820 -0.0565 0.0450
Br -0.7503 -1.9945 -0.0381 0.0004 0.0023 -0.1357
Pd -0.6477 0.5324 0.0049 0.0004 0.0022 -0.1336
P -3.1254 0.2543 -0.0079 -0.0005 -0.0028 0.1669
H -3.6203 -0.5075 1.0416 0.0484 0.0447 0.0862
H -3.6133 -0.4717 -1.0857 -0.0490 -0.0476 0.0844
H -4.0760 1.2818 0.0063 -0.0001 -0.0005 0.0322
H -1.1685 2.9467 0.9549 -0.1503 0.0246 -0.2040
C -0.6644 2.6875 0.0412 0.0012 0.0066 -0.3933
C 0.7276 2.5927 0.0441 -0.0014 -0.0070 0.4165
H -1.1626 2.9774 -0.8665 0.1516 -0.0178 -0.2038
H 1.2686 2.7683 0.9500 -0.1620 -0.0440 0.2262
H 1.2744 2.7985 -0.8520 0.1605 0.0363 0.2286
23
Frequency 136.47
H 4.9180 -1.1293 -0.0046 -0.0001 -0.0003 0.0157
C 3.9620 -0.6447 0.0004 -0.0001 -0.0006 0.0380
C 1.4814 0.6014 0.0131 0.0000 0.0001 -0.0053
C 3.3473 -0.3123 -1.1947 -0.0648 -0.1689 0.0265
C 3.3393 -0.3526 1.2019 0.0645 0.1679 0.0326
C 2.1050 0.2725 1.2090 0.0543 0.1401 0.0070
C 2.1129 0.3128 -1.1891 -0.0544 -0.1402 0.0019
H 3.8239 -0.5440 -2.1269 -0.0349 -0.0902 0.0097
H 3.8098 -0.6155 2.1289 0.0348 0.0898 0.0130
H 1.6268 0.4899 2.1453 0.0269 0.0743 0.0000
H 1.6409 0.5615 -2.1206 -0.0269 -0.0743 -0.0027
Br -0.7503 -1.9945 -0.0381 -0.0005 -0.0025 0.1455
Pd -0.6477 0.5324 0.0049 0.0017 0.0088 -0.5205
P -3.1254 0.2543 -0.0079 -0.0001 -0.0006 0.0373
H -3.6203 -0.5075 1.0416 0.0461 0.1016 0.1029
H -3.6133 -0.4717 -1.0857 -0.0468 -0.1050 0.0991
H -4.0760 1.2818 0.0063 0.0002 0.0008 -0.0476
H -1.1685 2.9467 0.9549 0.0589 -0.0886 0.2227
C -0.6644 2.6875 0.0412 -0.0019 -0.0096 0.5698
C 0.7276 2.5927 0.0441 -0.0008 -0.0039 0.2343
H -1.1626 2.9774 -0.8665 -0.0604 0.0810 0.2252
H 1.2686 2.7683 0.9500 0.0601 -0.0427 0.0387
H 1.2744 2.7985 -0.8520 -0.0604 0.0414 0.0398
23
Frequency 150.79
H 4.9180 -1.1293 -0.0046 -0.0849 -0.1002 -0.0020
C 3.9620 -0.6447 0.0004 -0.1953 -0.1538 -0.0032
C 1.4814 0.6014 0.0131 0.0080 0.1931 0.0032
C 3.3473 -0.3123 -1.1947 -0.1254 -0.0264 -0.0036
C 3.3393 -0.3526 1.2019 -0.1255 -0.0265 0.0019
C 2.1050 0.2725 1.2090 -0.0294 0.1612 0.0072
C 2.1129 0.3128 -1.1891 -0.0293 0.1614 -0.0020
H 3.8239 -0.5440 -2.1269 -0.0468 -0.0300 -0.0008
H 3.8098 -0.6155 2.1289 -0.0468 -0.0300 -0.0005
H 1.6268 0.4899 2.1453 -0.0030 0.0612 0.0017
H 1.6409 0.5615 -2.1206 -0.0030 0.0612 0.0004
Br -0.7503 -1.9945 -0.0381 -0.1285 -0.3602 -0.0065
Pd -0.6477 0.5324 0.0049 0.3097 -0.0267 0.0006
P -3.1254 0.2543 -0.0079 0.3995 0.2273 0.0051
H -3.6203 -0.5075 1.0416 0.0363 0.0666 0.0022
H -3.6133 -0.4717 -1.0857 0.0363 0.0667 0.0002
H -4.0760 1.2818 0.0063 0.1252 0.0903 0.0019
H -1.1685 2.9467 0.9549 -0.1064 -0.0260 -0.0005
C -0.6644 2.6875 0.0412 -0.3108 0.0201 -0.0007
C 0.7276 2.5927 0.0441 -0.3117 0.2224 0.0027
H -1.1626 2.9774 -0.8665 -0.1064 -0.0260 -0.0010
H 1.2686 2.7683 0.9500 -0.0959 0.0723 0.0026
H 1.2744 2.7985 -0.8520 -0.0959 0.0723 -0.0008
23
Frequency 194.61
H 4.9180 -1.1293 -0.0046 0.0405 0.0159 0.0004
C 3.9620 -0.6447 0.0004 0.1093 -0.0042 0.0003
C 1.4814 0.6014 0.0131 0.0259 -0.0954 -0.0015
C 3.3473 -0.3123 -1.1947 0.0808 -0.0417 0.0052
C 3.3393 -0.3526 1.2019 0.0808 -0.0414 -0.0061
C 2.1050 0.2725 1.2090 0.0478 -0.0966 -0.0083
C 2.1129 0.3128 -1.1891 0.0478 -0.0968 0.0054
H 3.8239 -0.5440 -2.1269 0.0253 -0.0049 0.0005
H 3.8098 -0.6155 2.1289 0.0253 -0.0049 -0.0005
H 1.6268 0.4899 2.1453 0.0136 -0.0358 -0.0006
H 1.6409 0.5615 -2.1206 0.0136 -0.0359 -0.0005
Br -0.7503 -1.9945 -0.0381 -0.0254 0.5273 0.0088
Pd -0.6477 0.5324 0.0049 -0.2778 -0.1885 -0.0041
P -3.1254 0.2543 -0.0079 0.5651 -0.0142 0.0016
H -3.6203 -0.5075 1.0416 0.0841 0.0160 0.0036
H -3.6133 -0.4717 -1.0857 0.0841 0.0163 -0.0026
H -4.0760 1.2818 0.0063 0.1402 0.0321 0.0011
H -1.1685 2.9467 0.9549 -0.0627 -0.0251 -0.0017
C -0.6644 2.6875 0.0412 -0.2403 -0.1428 -0.0032
C 0.7276 2.5927 0.0441 -0.2209 -0.2014 -0.0041
H -1.1626 2.9774 -0.8665 -0.0627 -0.0251 0.0004
H 1.2686 2.7683 0.9500 -0.0666 -0.0473 -0.0018
H 1.2744 2.7985 -0.8520 -0.0666 -0.0473 -0.0002
23
Frequency 201.01
H 4.9180 -1.1293 -0.0046 -0.0001 -0.0005 0.0305
C 3.9620 -0.6447 0.0004 -0.0002 -0.0008 0.0461
C 1.4814 0.6014 0.0131 0.0004 0.0019 -0.1116
C 3.3473 -0.3123 -1.1947 0.0397 -0.0673 0.0061
C 3.3393 -0.3526 1.2019 -0.0397 0.0671 0.0081
C 2.1050 0.2725 1.2090 -0.0423 0.0523 -0.0780
C 2.1129 0.3128 -1.1891 0.0428 -0.0496 -0.0794
H 3.8239 -0.5440 -2.1269 0.0209 -0.0369 0.0109
H 3.8098 -0.6155 2.1289 -0.0210 0.0365 0.0119
H 1.6268 0.4899 2.1453 -0.0238 0.0278 -0.0314
H 1.6409 0.5615 -2.1206 0.0240 -0.0267 -0.0321
Br -0.7503 -1.9945 -0.0381 -0.0003 -0.0019 0.1046
Pd -0.6477 0.5324 0.0049 0.0004 0.0022 -0.1281
P -3.1254 0.2543 -0.0079 -0.0004 -0.0015 0.0911
H -3.6203 -0.5075 1.0416 -0.0247 -0.4695 -0.3407
H -3.6133 -0.4717 -1.0857 0.0269 0.4807 -0.3246
H -4.0760 1.2818 0.0063 -0.0014 -0.0073 0.4319
H -1.1685 2.9467 0.9549 -0.0269 -0.0233 0.0012
C -0.6644 2.6875 0.0412 -0.0001 -0.0005 0.0338
C 0.7276 2.5927 0.0441 -0.0005 -0.0028 0.1670
H -1.1626 2.9774 -0.8665 0.0269 0.0232 0.0022
H 1.2686 2.7683 0.9500 -0.0320 -0.0406 0.0751
H 1.2744 2.7985 -0.8520 0.0316 0.0381 0.0766
23
Frequency 208.41
H 4.9180 -1.1293 -0.0046 0.0105 0.1202 0.0020
C 3.9620 -0.6447 0.0004 -0.0625 0.2194 0.0035
C 1.4814 0.6014 0.0131 -0.1867 -0.1252 -0.0027
C 3.3473 -0.3123 -1.1947 -0.1241 0.0736 -0.0065
C 3.3393 -0.3526 1.2019 -0.1241 0.0734 0.0082
C 2.1050 0.2725 1.2090 -0.2055 -0.1051 0.0035
C 2.1129 0.3128 -1.1891 -0.2055 -0.1049 -0.0083
H 3.8239 -0.5440 -2.1269 -0.0249 0.0369 -0.0000
H 3.8098 -0.6155 2.1289 -0.0249 0.0369 0.0011
H 1.6268 0.4899 2.1453 -0.0732 -0.0463 -0.0022
H 1.6409 0.5615 -2.1206 -0.0732 -0.0463 0.0002
Br -0.7503 -1.9945 -0.0381 0.0587 -0.3418 -0.0056
Pd -0.6477 0.5324 0.0049 -0.2326 0.2442 0.0033
P -3.1254 0.2543 -0.0079 0.5232 -0.0120 0.0015
H -3.6203 -0.5075 1.0416 0.1005 -0.0002 0.0030
H -3.6133 -0.4717 -1.0857 0.1005 -0.0001 -0.0023
H -4.0760 1.2818 0.0063 0.0967 -0.0008 0.0003
H -1.1685 2.9467 0.9549 0.0853 0.0673 0.0014
C -0.6644 2.6875 0.0412 0.2486 0.1502 0.0034
C 0.7276 2.5927 0.0441 0.2329 -0.0598 -0.0002
H -1.1626 2.9774 -0.8665 0.0853 0.0673 0.0014
H 1.2686 2.7683 0.9500 0.0762 -0.0397 -0.0012
H 1.2744 2.7985 -0.8520 0.0762 -0.0397 0.0003
23
Frequency 244.44
H 4.9180 -1.1293 -0.0046 0.0003 0.0016 -0.0960
C 3.9620 -0.6447 0.0004 0.0004 0.0021 -0.1246
C 1.4814 0.6014 0.0131 -0.0013 -0.0069 0.4124
C 3.3473 -0.3123 -1.1947 -0.1879 0.1312 0.0162
C 3.3393 -0.3526 1.2019 0.1878 -0.1317 0.0130
C 2.1050 0.2725 1.2090 0.1758 -0.1202 0.3116
C 2.1129 0.3128 -1.1891 -0.1778 0.1097 0.3143
H 3.8239 -0.5440 -2.1269 -0.1012 0.0724 -0.0275
H 3.8098 -0.6155 2.1289 0.1014 -0.0714 -0.0292
H 1.6268 0.4899 2.1453 0.0959 -0.0679 0.1208
H 1.6409 0.5615 -2.1206 -0.0967 0.0638 0.1224
Br -0.7503 -1.9945 -0.0381 -0.0001 -0.0005 0.0271
Pd -0.6477 0.5324 0.0049 0.0008 0.0044 -0.2612
P -3.1254 0.2543 -0.0079 -0.0002 -0.0007 0.0437
H -3.6203 -0.5075 1.0416 0.0545 -0.1292 -0.0620
H -3.6133 -0.4717 -1.0857 -0.0541 0.1313 -0.0579
H -4.0760 1.2818 0.0063 -0.0006 -0.0030 0.1790
H -1.1685 2.9467 0.9549 0.0615 0.0167 0.0351
C -0.6644 2.6875 0.0412 -0.0001 -0.0003 0.0204
C 0.7276 2.5927 0.0441 0.0009 0.0051 -0.3029
H -1.1626 2.9774 -0.8665 -0.0618 -0.0179 0.0341
H 1.2686 2.7683 0.9500 0.0786 0.0888 -0.1516
H 1.2744 2.7985 -0.8520 -0.0777 -0.0837 -0.1550
23
Frequency 253.66
H 4.9180 -1.1293 -0.0046 0.0592 -0.0679 -0.0009
C 3.9620 -0.6447 0.0004 0.2376 -0.1676 -0.0020
C 1.4814 0.6014 0.0131 0.1788 -0.0115 0.0003
C 3.3473 -0.3123 -1.1947 0.2352 -0.1029 0.0198
C 3.3393 -0.3526 1.2019 0.2353 -0.1021 -0.0217
C 2.1050 0.2725 1.2090 0.2468 -0.0355 -0.0197
C 2.1129 0.3128 -1.1891 0.2467 -0.0362 0.0201
H 3.8239 -0.5440 -2.1269 0.0599 -0.0300 0.0013
H 3.8098 -0.6155 2.1289 0.0599 -0.0299 -0.0019
H 1.6268 0.4899 2.1453 0.0878 -0.0070 0.0019
H 1.6409 0.5615 -2.1206 0.0878 -0.0070 -0.0015
Br -0.7503 -1.9945 -0.0381 0.0443 -0.3889 -0.0064
Pd -0.6477 0.5324 0.0049 -0.4219 0.4428 0.0061
P -3.1254 0.2543 -0.0079 -0.0041 0.0034 0.0000
H -3.6203 -0.5075 1.0416 0.0106 -0.0027 0.0020
H -3.6133 -0.4717 -1.0857 0.0107 -0.0027 -0.0020
H -4.0760 1.2818 0.0063 -0.0043 -0.0044 -0.0001
H -1.1685 2.9467 0.9549 -0.0376 0.0499 -0.0001
C -0.6644 2.6875 0.0412 -0.1554 0.1137 0.0014
C 0.7276 2.5927 0.0441 -0.1433 0.0291 0.0000
H -1.1626 2.9774 -0.8665 -0.0376 0.0499 0.0015
H 1.2686 2.7683 0.9500 -0.0401 0.0022 0.0004
H 1.2744 2.7985 -0.8520 -0.0401 0.0022 -0.0005
23
Frequency 340.55
H 4.9180 -1.1293 -0.0046 -0.0538 -0.1330 -0.0024
C 3.9620 -0.6447 0.0004 -0.0530 -0.1963 -0.0035
C 1.4814 0.6014 0.0131 0.0042 0.0392 0.0007
C 3.3473 -0.3123 -1.1947 0.0545 0.0358 0.0057
C 3.3393 -0.3526 1.2019 0.0546 0.0360 -0.0041
C 2.1050 0.2725 1.2090 0.1184 0.1741 -0.0066
C 2.1129 0.3128 -1.1891 0.1183 0.1738 0.0133
H 3.8239 -0.5440 -2.1269 0.0144 0.0112 0.0004
H 3.8098 -0.6155 2.1289 0.0144 0.0112 0.0000
H 1.6268 0.4899 2.1453 0.0530 0.0753 0.0026
H 1.6409 0.5615 -2.1206 0.0530 0.0753 0.0003
Br -0.7503 -1.9945 -0.0381 -0.0046 0.0732 0.0012
Pd -0.6477 0.5324 0.0049 -0.3621 -0.4428 -0.0087
P -3.1254 0.2543 -0.0079 0.1316 -0.0157 0.0002
H -3.6203 -0.5075 1.0416 -0.0070 0.0189 0.0011
H -3.6133 -0.4717 -1.0857 -0.0070 0.0189 -0.0005
H -4.0760 1.2818 0.0063 0.0695 0.0388 0.0009
H -1.1685 2.9467 0.9549 0.0598 0.0480 0.0032
C -0.6644 2.6875 0.0412 0.2567 0.2838 0.0056
C 0.7276 2.5927 0.0441 0.2055 0.4871 0.0089
H -1.1626 2.9774 -0.8665 0.0598 0.0481 -0.0012
H 1.2686 2.7683 0.9500 0.0695 0.0973 0.0052
H 1.2744 2.7985 -0.8520 0.0695 0.0974 -0.0015
23
Frequency 453.35
H 4.9180 -1.1293 -0.0046 0.0000 0.0001 -0.0085
C 3.9620 -0.6447 0.0004 0.0000 0.0002 -0.0109
C 1.4814 0.6014 0.0131 -0.0001 -0.0005 0.0315
C 3.3473 -0.3123 -1.1947 -0.0781 -0.1134 0.0038
C 3.3393 -0.3526 1.2019 0.0781 0.1132 0.0081
C 2.1050 0.2725 1.2090 -0.0478 -0.1326 0.0345
C 2.1129 0.3128 -1.1891 0.0475 0.1313 0.0392
H 3.8239 -0.5440 -2.1269 -0.0513 -0.0744 -0.0031
H 3.8098 -0.6155 2.1289 0.0513 0.0745 -0.0002
H 1.6268 0.4899 2.1453 -0.0361 -0.0939 0.0113
H 1.6409 0.5615 -2.1206 0.0360 0.0935 0.0147
Br -0.7503 -1.9945 -0.0381 0.0000 0.0002 -0.0144
Pd -0.6477 0.5324 0.0049 0.0004 0.0018 -0.1071
P -3.1254 0.2543 -0.0079 -0.0010 -0.0052 0.3088
H -3.6203 -0.5075 1.0416 -0.5051 -0.0111 -0.1898
H -3.6133 -0.4717 -1.0857 0.5062 0.0174 -0.1860
H -4.0760 1.2818 0.0063 0.0015 0.0074 -0.4404
H -1.1685 2.9467 0.9549 -0.0002 0.0020 -0.0021
C -0.6644 2.6875 0.0412 0.0000 0.0000 -0.0019
C 0.7276 2.5927 0.0441 0.0000 0.0002 -0.0094
H -1.1626 2.9774 -0.8665 0.0002 -0.0019 -0.0022
H 1.2686 2.7683 0.9500 0.0038 0.0078 -0.0064
H 1.2744 2.7985 -0.8520 -0.0037 -0.0076 -0.0067
23
Frequency 462.72
H 4.9180 -1.1293 -0.0046 -0.0001 -0.0002 0.0038
C 3.9620 -0.6447 0.0004 -0.0001 -0.0001 0.0002
C 1.4814 0.6014 0.0131 -0.0000 0.0002 -0.0191
C 3.3473 -0.3123 -1.1947 -0.1581 -0.3409 -0.0086
C 3.3393 -0.3526 1.2019 0.1581 0.3412 0.0039
C 2.1050 0.2725 1.2090 -0.1874 -0.3539 -0.0169
C 2.1129 0.3128 -1.1891 0.1875 0.3544 -0.0038
H 3.8239 -0.5440 -2.1269 -0.1080 -0.2224 -0.0034
H 3.8098 -0.6155 2.1289 0.1081 0.2225 0.0048
H 1.6268 0.4899 2.1453 -0.1307 -0.2511 -0.0101
H 1.6409 0.5615 -2.1206 0.1308 0.2515 -0.0008
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0001 0.0037
Pd -0.6477 0.5324 0.0049 -0.0002 -0.0010 0.0567
P -3.1254 0.2543 -0.0079 0.0004 0.0019 -0.1125
H -3.6203 -0.5075 1.0416 0.1778 0.0067 0.0683
H -3.6133 -0.4717 -1.0857 -0.1782 -0.0090 0.0668
H -4.0760 1.2818 0.0063 -0.0005 -0.0026 0.1523
H -1.1685 2.9467 0.9549 0.0030 0.0119 -0.0021
C -0.6644 2.6875 0.0412 0.0000 0.0001 -0.0022
C 0.7276 2.5927 0.0441 0.0000 0.0001 -0.0210
H -1.1626 2.9774 -0.8665 -0.0030 -0.0117 -0.0026
H 1.2686 2.7683 0.9500 0.0113 0.0172 -0.0162
H 1.2744 2.7985 -0.8520 -0.0112 -0.0168 -0.0168
23
Frequency 465.96
H 4.9180 -1.1293 -0.0046 0.1289 0.2104 0.0040
C 3.9620 -0.6447 0.0004 0.2270 0.2993 0.0058
C 1.4814 0.6014 0.0131 0.1406 0.3281 0.0060
C 3.3473 -0.3123 -1.1947 -0.0461 -0.2070 0.0056
C 3.3393 -0.3526 1.2019 -0.0458 -0.2064 -0.0129
C 2.1050 0.2725 1.2090 -0.0670 -0.2182 -0.0144
C 2.1129 0.3128 -1.1891 -0.0669 -0.2183 0.0066
H 3.8239 -0.5440 -2.1269 -0.0533 -0.1326 -0.0009
H 3.8098 -0.6155 2.1289 -0.0532 -0.1323 -0.0039
H 1.6268 0.4899 2.1453 -0.0566 -0.1557 -0.0016
H 1.6409 0.5615 -2.1206 -0.0565 -0.1554 -0.0040
Br -0.7503 -1.9945 -0.0381 -0.0018 0.0192 0.0003
Pd -0.6477 0.5324 0.0049 -0.0471 -0.0100 -0.0003
P -3.1254 0.2543 -0.0079 0.0012 -0.0260 -0.0005
H -3.6203 -0.5075 1.0416 -0.0384 0.0212 0.0006
H -3.6133 -0.4717 -1.0857 -0.0386 0.0212 -0.0001
H -4.0760 1.2818 0.0063 0.0500 0.0423 0.0010
H -1.1685 2.9467 0.9549 -0.0242 -0.0809 -0.0041
C -0.6644 2.6875 0.0412 -0.0211 -0.2171 -0.0037
C 0.7276 2.5927 0.0441 0.0688 0.4794 0.0083
H -1.1626 2.9774 -0.8665 -0.0242 -0.0810 0.0012
H 1.2686 2.7683 0.9500 0.0021 0.1919 0.0059
H 1.2744 2.7985 -0.8520 0.0021 0.1920 0.0005
23
Frequency 513.22
H 4.9180 -1.1293 -0.0046 0.0109 0.0231 0.0004
C 3.9620 -0.6447 0.0004 0.0158 0.0363 0.0007
C 1.4814 0.6014 0.0131 0.0259 0.0553 0.0010
C 3.3473 -0.3123 -1.1947 -0.0127 -0.0192 0.0001
C 3.3393 -0.3526 1.2019 -0.0127 -0.0191 -0.0008
C 2.1050 0.2725 1.2090 -0.0054 -0.0075 -0.0016
C 2.1129 0.3128 -1.1891 -0.0054 -0.0075 0.0013
H 3.8239 -0.5440 -2.1269 -0.0085 -0.0148 -0.0001
H 3.8098 -0.6155 2.1289 -0.0085 -0.0148 -0.0004
H 1.6268 0.4899 2.1453 -0.0045 -0.0072 -0.0006
H 1.6409 0.5615 -2.1206 -0.0045 -0.0073 0.0003
Br -0.7503 -1.9945 -0.0381 -0.0070 0.0160 0.0002
Pd -0.6477 0.5324 0.0049 0.0599 0.0324 0.0007
P -3.1254 0.2543 -0.0079 -0.0280 -0.3223 -0.0055
H -3.6203 -0.5075 1.0416 -0.3877 0.2033 0.0098
H -3.6133 -0.4717 -1.0857 -0.3877 0.2036 -0.0055
H -4.0760 1.2818 0.0063 0.4928 0.4074 0.0085
H -1.1685 2.9467 0.9549 0.0137 0.0962 0.0026
C -0.6644 2.6875 0.0412 -0.0169 0.2212 0.0037
C 0.7276 2.5927 0.0441 -0.0245 -0.1370 -0.0024
H -1.1626 2.9774 -0.8665 0.0137 0.0963 0.0008
H 1.2686 2.7683 0.9500 -0.0012 -0.0461 -0.0031
H 1.2744 2.7985 -0.8520 -0.0012 -0.0462 0.0015
23
Frequency 541.41
H 4.9180 -1.1293 -0.0046 0.0607 0.1097 0.0020
C 3.9620 -0.6447 0.0004 0.1095 0.1821 0.0034
C 1.4814 0.6014 0.0131 0.1484 0.3100 0.0057
C 3.3473 -0.3123 -1.1947 -0.0528 -0.1234 0.0026
C 3.3393 -0.3526 1.2019 -0.0528 -0.1232 -0.0071
C 2.1050 0.2725 1.2090 -0.0060 -0.0257 -0.0053
C 2.1129 0.3128 -1.1891 -0.0061 -0.0258 0.0044
H 3.8239 -0.5440 -2.1269 -0.0521 -0.1042 -0.0010
H 3.8098 -0.6155 2.1289 -0.0521 -0.1041 -0.0029
H 1.6268 0.4899 2.1453 -0.0251 -0.0555 -0.0020
H 1.6409 0.5615 -2.1206 -0.0251 -0.0555 0.0000
Br -0.7503 -1.9945 -0.0381 -0.0103 0.0094 0.0001
Pd -0.6477 0.5324 0.0049 0.0501 -0.2420 -0.0039
P -3.1254 0.2543 -0.0079 -0.0404 0.0945 0.0015
H -3.6203 -0.5075 1.0416 0.1134 -0.0649 -0.0027
H -3.6133 -0.4717 -1.0857 0.1134 -0.0650 0.0012
H -4.0760 1.2818 0.0063 -0.1550 -0.1239 -0.0026
H -1.1685 2.9467 0.9549 0.0149 0.2457 0.0046
C -0.6644 2.6875 0.0412 -0.0822 0.6276 0.0103
C 0.7276 2.5927 0.0441 -0.1042 -0.2493 -0.0045
H -1.1626 2.9774 -0.8665 0.0149 0.2457 0.0037
H 1.2686 2.7683 0.9500 -0.0233 -0.0666 -0.0063
H 1.2744 2.7985 -0.8520 -0.0234 -0.0668 0.0039
23
Frequency 703.07
H 4.9180 -1.1293 -0.0046 0.0003 0.0017 -0.1020
C 3.9620 -0.6447 0.0004 -0.0007 -0.0034 0.2053
C 1.4814 0.6014 0.0131 0.0007 0.0035 -0.2060
C 3.3473 -0.3123 -1.1947 -0.3055 0.1463 0.3304
C 3.3393 -0.3526 1.2019 0.3033 -0.1574 0.3273
C 2.1050 0.2725 1.2090 0.2847 -0.1459 -0.2902
C 2.1129 0.3128 -1.1891 -0.2827 0.1556 -0.2870
H 3.8239 -0.5440 -2.1269 -0.0376 0.0150 0.1283
H 3.8098 -0.6155 2.1289 0.0367 -0.0193 0.1279
H 1.6268 0.4899 2.1453 0.0313 -0.0151 -0.1159
H 1.6409 0.5615 -2.1206 -0.0305 0.0190 -0.1155
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0013
Pd -0.6477 0.5324 0.0049 -0.0000 -0.0000 0.0013
P -3.1254 0.2543 -0.0079 -0.0000 -0.0000 0.0011
H -3.6203 -0.5075 1.0416 -0.0009 0.0002 -0.0001
H -3.6133 -0.4717 -1.0857 0.0009 -0.0002 -0.0001
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0006
H -1.1685 2.9467 0.9549 0.0120 -0.0705 0.0182
C -0.6644 2.6875 0.0412 0.0001 0.0005 -0.0316
C 0.7276 2.5927 0.0441 0.0001 0.0007 -0.0417
H -1.1626 2.9774 -0.8665 -0.0121 0.0698 0.0205
H 1.2686 2.7683 0.9500 -0.0091 -0.0542 0.0034
H 1.2744 2.7985 -0.8520 0.0091 0.0540 0.0053
23
Frequency 730.62
H 4.9180 -1.1293 -0.0046 -0.1109 0.0725 0.0008
C 3.9620 -0.6447 0.0004 -0.3869 0.2451 0.0028
C 1.4814 0.6014 0.0131 0.4561 -0.2051 -0.0019
C 3.3473 -0.3123 -1.1947 0.0043 -0.0322 -0.3285
C 3.3393 -0.3526 1.2019 0.0021 -0.0433 0.3272
C 2.1050 0.2725 1.2090 0.0805 0.0006 0.3417
C 2.1129 0.3128 -1.1891 0.0827 0.0121 -0.3410
H 3.8239 -0.5440 -2.1269 0.0925 -0.0933 -0.0284
H 3.8098 -0.6155 2.1289 0.0923 -0.0942 0.0258
H 1.6268 0.4899 2.1453 -0.0730 0.0384 0.0406
H 1.6409 0.5615 -2.1206 -0.0727 0.0398 -0.0398
Br -0.7503 -1.9945 -0.0381 0.0005 -0.0032 -0.0001
Pd -0.6477 0.5324 0.0049 -0.0671 0.0086 -0.0001
P -3.1254 0.2543 -0.0079 -0.0018 -0.0033 -0.0001
H -3.6203 -0.5075 1.0416 -0.0030 0.0007 -0.0003
H -3.6133 -0.4717 -1.0857 -0.0031 0.0007 0.0003
H -4.0760 1.2818 0.0063 0.0017 0.0013 0.0000
H -1.1685 2.9467 0.9549 -0.0048 -0.0055 -0.0009
C -0.6644 2.6875 0.0412 -0.0019 -0.0038 -0.0001
C 0.7276 2.5927 0.0441 -0.0118 0.0321 0.0005
H -1.1626 2.9774 -0.8665 -0.0049 -0.0055 0.0007
H 1.2686 2.7683 0.9500 0.0009 -0.0074 0.0002
H 1.2744 2.7985 -0.8520 0.0009 -0.0074 -0.0004
23
Frequency 742.94
H 4.9180 -1.1293 -0.0046 0.0000 0.0001 -0.0049
C 3.9620 -0.6447 0.0004 -0.0002 -0.0009 0.0519
C 1.4814 0.6014 0.0131 0.0001 0.0004 -0.0220
C 3.3473 -0.3123 -1.1947 -0.0355 0.0299 0.0248
C 3.3393 -0.3526 1.2019 0.0353 -0.0307 0.0241
C 2.1050 0.2725 1.2090 0.0199 0.0048 -0.0896
C 2.1129 0.3128 -1.1891 -0.0193 -0.0018 -0.0899
H 3.8239 -0.5440 -2.1269 0.0060 0.0004 0.0173
H 3.8098 -0.6155 2.1289 -0.0061 -0.0009 0.0172
H 1.6268 0.4899 2.1453 -0.0057 0.0098 -0.0351
H 1.6409 0.5615 -2.1206 0.0060 -0.0086 -0.0354
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0001 0.0082
Pd -0.6477 0.5324 0.0049 0.0002 0.0009 -0.0544
P -3.1254 0.2543 -0.0079 0.0000 0.0001 -0.0036
H -3.6203 -0.5075 1.0416 0.0002 -0.0031 -0.0034
H -3.6133 -0.4717 -1.0857 -0.0002 0.0032 -0.0033
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0027
H -1.1685 2.9467 0.9549 -0.0989 0.5256 -0.1519
C -0.6644 2.6875 0.0412 -0.0006 -0.0034 0.2012
C 0.7276 2.5927 0.0441 -0.0007 -0.0034 0.2027
H -1.1626 2.9774 -0.8665 0.0999 -0.5202 -0.1688
H 1.2686 2.7683 0.9500 0.1290 0.3348 -0.0794
H 1.2744 2.7985 -0.8520 -0.1285 -0.3319 -0.0915
23
Frequency 804.49
H 4.9180 -1.1293 -0.0046 0.1993 0.3780 0.0070
C 3.9620 -0.6447 0.0004 0.1241 0.1919 0.0036
C 1.4814 0.6014 0.0131 -0.1530 -0.2734 -0.0051
C 3.3473 -0.3123 -1.1947 -0.1726 -0.3204 0.0180
C 3.3393 -0.3526 1.2019 -0.1725 -0.3196 -0.0299
C 2.1050 0.2725 1.2090 0.0981 0.2124 -0.0189
C 2.1129 0.3128 -1.1891 0.0980 0.2116 0.0267
H 3.8239 -0.5440 -2.1269 -0.0059 0.0125 0.0018
H 3.8098 -0.6155 2.1289 -0.0059 0.0125 -0.0014
H 1.6268 0.4899 2.1453 0.1731 0.3367 0.0046
H 1.6409 0.5615 -2.1206 0.1731 0.3366 0.0079
Br -0.7503 -1.9945 -0.0381 0.0029 0.0001 0.0000
Pd -0.6477 0.5324 0.0049 0.0005 0.0091 0.0002
P -3.1254 0.2543 -0.0079 0.0045 -0.0007 0.0000
H -3.6203 -0.5075 1.0416 -0.0011 0.0020 0.0005
H -3.6133 -0.4717 -1.0857 -0.0011 0.0020 -0.0004
H -4.0760 1.2818 0.0063 0.0020 0.0016 0.0000
H -1.1685 2.9467 0.9549 -0.0073 -0.0382 0.0011
C -0.6644 2.6875 0.0412 0.0238 -0.0155 -0.0002
C 0.7276 2.5927 0.0441 -0.0127 0.0106 0.0001
H -1.1626 2.9774 -0.8665 -0.0073 -0.0382 -0.0025
H 1.2686 2.7683 0.9500 0.0009 -0.0258 0.0020
H 1.2744 2.7985 -0.8520 0.0010 -0.0257 -0.0029
23
Frequency 829.38
H 4.9180 -1.1293 -0.0046 0.1413 0.2956 0.0054
C 3.9620 -0.6447 0.0004 -0.1575 -0.2489 -0.0047
C 1.4814 0.6014 0.0131 0.1052 0.2015 0.0037
C 3.3473 -0.3123 -1.1947 0.0250 -0.0025 -0.0387
C 3.3393 -0.3526 1.2019 0.0247 -0.0038 0.0388
C 2.1050 0.2725 1.2090 -0.1073 -0.2471 0.0252
C 2.1129 0.3128 -1.1891 -0.1071 -0.2461 -0.0342
H 3.8239 -0.5440 -2.1269 0.2417 0.4302 0.0013
H 3.8098 -0.6155 2.1289 0.2417 0.4299 0.0147
H 1.6268 0.4899 2.1453 0.0842 0.1667 0.0107
H 1.6409 0.5615 -2.1206 0.0843 0.1669 -0.0046
Br -0.7503 -1.9945 -0.0381 0.0002 0.0051 0.0001
Pd -0.6477 0.5324 0.0049 0.0256 -0.0299 -0.0004
P -3.1254 0.2543 -0.0079 -0.0134 0.0033 0.0000
H -3.6203 -0.5075 1.0416 0.0050 -0.0035 0.0004
H -3.6133 -0.4717 -1.0857 0.0050 -0.0035 -0.0005
H -4.0760 1.2818 0.0063 -0.0060 -0.0038 -0.0001
H -1.1685 2.9467 0.9549 0.0026 0.0905 -0.0042
C -0.6644 2.6875 0.0412 -0.0902 0.0460 0.0005
C 0.7276 2.5927 0.0441 0.0258 0.0360 0.0007
H -1.1626 2.9774 -0.8665 0.0026 0.0903 0.0072
H 1.2686 2.7683 0.9500 -0.0095 0.0938 -0.0022
H 1.2744 2.7985 -0.8520 -0.0095 0.0937 0.0052
23
Frequency 962.45
H 4.9180 -1.1293 -0.0046 -0.0000 -0.0001 0.0065
C 3.9620 -0.6447 0.0004 0.0000 0.0001 -0.0040
C 1.4814 0.6014 0.0131 -0.0000 0.0000 -0.0029
C 3.3473 -0.3123 -1.1947 0.0248 0.0087 -0.0016
C 3.3393 -0.3526 1.2019 -0.0248 -0.0086 -0.0021
C 2.1050 0.2725 1.2090 -0.0031 -0.0221 -0.0042
C 2.1129 0.3128 -1.1891 0.0031 0.0222 -0.0035
H 3.8239 -0.5440 -2.1269 -0.0103 -0.0363 0.0001
H 3.8098 -0.6155 2.1289 0.0103 0.0362 0.0014
H 1.6268 0.4899 2.1453 0.0225 0.0435 -0.0011
H 1.6409 0.5615 -2.1206 -0.0225 -0.0435 -0.0027
Br -0.7503 -1.9945 -0.0381 0.0000 0.0001 -0.0031
Pd -0.6477 0.5324 0.0049 -0.0001 -0.0003 0.0196
P -3.1254 0.2543 -0.0079 -0.0000 -0.0000 0.0028
H -3.6203 -0.5075 1.0416 -0.0016 0.0018 0.0017
H -3.6133 -0.4717 -1.0857 0.0015 -0.0019 0.0017
H -4.0760 1.2818 0.0063 -0.0000 -0.0000 0.0018
H -1.1685 2.9467 0.9549 -0.3864 -0.3133 -0.1357
C -0.6644 2.6875 0.0412 0.0000 0.0003 -0.0181
C 0.7276 2.5927 0.0441 -0.0006 -0.0030 0.1775
H -1.1626 2.9774 -0.8665 0.3873 0.3177 -0.1226
H 1.2686 2.7683 0.9500 0.4067 0.0636 -0.2110
H 1.2744 2.7985 -0.8520 -0.4053 -0.0564 -0.2156
23
Frequency 985.64
H 4.9180 -1.1293 -0.0046 0.0000 -0.0000 0.0004
C 3.9620 -0.6447 0.0004 0.0000 0.0001 -0.0066
C 1.4814 0.6014 0.0131 0.0000 0.0002 -0.0096
C 3.3473 -0.3123 -1.1947 -0.0858 -0.2002 0.0015
C 3.3393 -0.3526 1.2019 0.0858 0.2000 0.0088
C 2.1050 0.2725 1.2090 0.1222 0.2132 0.0061
C 2.1129 0.3128 -1.1891 -0.1222 -0.2133 -0.0019
H 3.8239 -0.5440 -2.1269 0.2064 0.3886 0.0076
H 3.8098 -0.6155 2.1289 -0.2064 -0.3886 -0.0069
H 1.6268 0.4899 2.1453 -0.1959 -0.3955 -0.0102
H 1.6409 0.5615 -2.1206 0.1959 0.3956 0.0044
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0024
Pd -0.6477 0.5324 0.0049 -0.0000 -0.0000 0.0024
P -3.1254 0.2543 -0.0079 -0.0000 -0.0000 0.0002
H -3.6203 -0.5075 1.0416 -0.0003 0.0003 0.0003
H -3.6133 -0.4717 -1.0857 0.0003 -0.0003 0.0002
H -4.0760 1.2818 0.0063 -0.0000 -0.0000 0.0008
H -1.1685 2.9467 0.9549 -0.0368 -0.0258 -0.0130
C -0.6644 2.6875 0.0412 -0.0000 -0.0000 0.0021
C 0.7276 2.5927 0.0441 -0.0001 -0.0003 0.0185
H -1.1626 2.9774 -0.8665 0.0369 0.0263 -0.0119
H 1.2686 2.7683 0.9500 0.0409 -0.0001 -0.0210
H 1.2744 2.7985 -0.8520 -0.0407 0.0008 -0.0212
23
Frequency 1038.03
H 4.9180 -1.1293 -0.0046 -0.1432 -0.2855 -0.0053
C 3.9620 -0.6447 0.0004 0.0860 0.1668 0.0031
C 1.4814 0.6014 0.0131 -0.1621 -0.0979 -0.0022
C 3.3473 -0.3123 -1.1947 0.0578 0.0235 -0.0547
C 3.3393 -0.3526 1.2019 0.0574 0.0217 0.0559
C 2.1050 0.2725 1.2090 -0.0580 -0.1237 0.0274
C 2.1129 0.3128 -1.1891 -0.0578 -0.1227 -0.0320
H 3.8239 -0.5440 -2.1269 -0.0298 -0.1096 -0.0116
H 3.8098 -0.6155 2.1289 -0.0299 -0.1099 0.0078
H 1.6268 0.4899 2.1453 0.1235 0.2232 0.0200
H 1.6409 0.5615 -2.1206 0.1236 0.2237 -0.0117
Br -0.7503 -1.9945 -0.0381 -0.0002 0.0052 0.0001
Pd -0.6477 0.5324 0.0049 0.0550 -0.0183 -0.0001
P -3.1254 0.2543 -0.0079 -0.0191 0.0007 -0.0001
H -3.6203 -0.5075 1.0416 0.0117 -0.0091 0.0007
H -3.6133 -0.4717 -1.0857 0.0117 -0.0090 -0.0010
H -4.0760 1.2818 0.0063 0.0038 0.0021 0.0000
H -1.1685 2.9467 0.9549 0.1393 0.4563 -0.0277
C -0.6644 2.6875 0.0412 -0.2233 -0.2330 -0.0046
C 0.7276 2.5927 0.0441 0.0685 0.0772 0.0015
H -1.1626 2.9774 -0.8665 0.1390 0.4551 0.0440
H 1.2686 2.7683 0.9500 -0.0027 0.1472 -0.0049
H 1.2744 2.7985 -0.8520 -0.0027 0.1469 0.0098
23
Frequency 1073.75
H 4.9180 -1.1293 -0.0046 0.1767 0.3622 0.0067
C 3.9620 -0.6447 0.0004 -0.1201 -0.1964 -0.0037
C 1.4814 0.6014 0.0131 -0.0191 -0.1466 -0.0025
C 3.3473 -0.3123 -1.1947 -0.0408 -0.0223 0.0389
C 3.3393 -0.3526 1.2019 -0.0406 -0.0210 -0.0399
C 2.1050 0.2725 1.2090 0.1201 0.2135 -0.0138
C 2.1129 0.3128 -1.1891 0.1200 0.2129 0.0217
H 3.8239 -0.5440 -2.1269 0.0125 0.0478 0.0112
H 3.8098 -0.6155 2.1289 0.0126 0.0482 -0.0095
H 1.6268 0.4899 2.1453 -0.1670 -0.3343 -0.0157
H 1.6409 0.5615 -2.1206 -0.1671 -0.3347 0.0033
Br -0.7503 -1.9945 -0.0381 -0.0023 -0.0002 -0.0000
Pd -0.6477 0.5324 0.0049 0.0174 -0.0028 0.0000
P -3.1254 0.2543 -0.0079 -0.0070 0.0005 -0.0000
H -3.6203 -0.5075 1.0416 0.0030 -0.0080 -0.0032
H -3.6133 -0.4717 -1.0857 0.0030 -0.0081 0.0030
H -4.0760 1.2818 0.0063 0.0025 0.0003 0.0000
H -1.1685 2.9467 0.9549 0.1385 0.3447 -0.0206
C -0.6644 2.6875 0.0412 -0.0956 -0.2404 -0.0044
C 0.7276 2.5927 0.0441 -0.0067 0.0832 0.0014
H -1.1626 2.9774 -0.8665 0.1383 0.3438 0.0331
H 1.2686 2.7683 0.9500 0.0067 -0.0149 0.0018
H 1.2744 2.7985 -0.8520 0.0067 -0.0149 -0.0022
23
Frequency 1090.54
H 4.9180 -1.1293 -0.0046 0.1710 -0.0116 0.0004
C 3.9620 -0.6447 0.0004 0.4315 -0.2610 -0.0030
C 1.4814 0.6014 0.0131 -0.3111 0.1024 0.0007
C 3.3473 -0.3123 -1.1947 0.1119 -0.0546 -0.2931
C 3.3393 -0.3526 1.2019 0.1100 -0.0645 0.2918
C 2.1050 0.2725 1.2090 -0.1962 0.1426 0.3235
C 2.1129 0.3128 -1.1891 -0.1940 0.1535 -0.3198
H 3.8239 -0.5440 -2.1269 -0.0029 0.0028 -0.1205
H 3.8098 -0.6155 2.1289 -0.0037 -0.0012 0.1205
H 1.6268 0.4899 2.1453 -0.1220 -0.0102 0.0839
H 1.6409 0.5615 -2.1206 -0.1214 -0.0074 -0.0850
Br -0.7503 -1.9945 -0.0381 0.0004 0.0014 0.0000
Pd -0.6477 0.5324 0.0049 0.0184 -0.0001 0.0001
P -3.1254 0.2543 -0.0079 0.0104 0.0026 0.0001
H -3.6203 -0.5075 1.0416 -0.0145 -0.0000 -0.0072
H -3.6133 -0.4717 -1.0857 -0.0145 -0.0003 0.0071
H -4.0760 1.2818 0.0063 -0.0110 -0.0097 -0.0002
H -1.1685 2.9467 0.9549 -0.0102 -0.0290 0.0025
C -0.6644 2.6875 0.0412 0.0100 0.0258 0.0005
C 0.7276 2.5927 0.0441 0.0086 -0.0399 -0.0006
H -1.1626 2.9774 -0.8665 -0.0102 -0.0289 -0.0036
H 1.2686 2.7683 0.9500 -0.0048 0.0275 -0.0037
H 1.2744 2.7985 -0.8520 -0.0048 0.0274 0.0046
23
Frequency 1104.68
H 4.9180 -1.1293 -0.0046 0.0002 0.0012 -0.0697
C 3.9620 -0.6447 0.0004 0.0004 0.0020 -0.1183
C 1.4814 0.6014 0.0131 0.0005 0.0023 -0.1358
C 3.3473 -0.3123 -1.1947 0.0241 -0.0214 0.0643
C 3.3393 -0.3526 1.2019 -0.0246 0.0193 0.0648
C 2.1050 0.2725 1.2090 0.0225 -0.0265 0.1037
C 2.1129 0.3128 -1.1891 -0.0232 0.0230 0.1043
H 3.8239 -0.5440 -2.1269 -0.0221 0.0131 0.0003
H 3.8098 -0.6155 2.1289 0.0221 -0.0131 -0.0000
H 1.6268 0.4899 2.1453 0.0014 0.0148 0.0255
H 1.6409 0.5615 -2.1206 -0.0016 -0.0156 0.0250
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0015
Pd -0.6477 0.5324 0.0049 0.0000 0.0001 -0.0035
P -3.1254 0.2543 -0.0079 0.0000 0.0001 -0.0038
H -3.6203 -0.5075 1.0416 0.0026 0.0005 0.0009
H -3.6133 -0.4717 -1.0857 -0.0026 -0.0005 0.0009
H -4.0760 1.2818 0.0063 -0.0000 -0.0000 0.0019
H -1.1685 2.9467 0.9549 -0.1989 0.2634 -0.1325
C -0.6644 2.6875 0.0412 -0.0006 -0.0034 0.1981
C 0.7276 2.5927 0.0441 0.0006 0.0031 -0.1829
H -1.1626 2.9774 -0.8665 0.1998 -0.2587 -0.1400
H 1.2686 2.7683 0.9500 0.0899 -0.5409 -0.0122
H 1.2744 2.7985 -0.8520 -0.0899 0.5410 0.0054
23
Frequency 1127.43
H 4.9180 -1.1293 -0.0046 -0.0050 0.0425 0.0007
C 3.9620 -0.6447 0.0004 -0.0862 0.0190 0.0000
C 1.4814 0.6014 0.0131 -0.1414 0.0502 0.0004
C 3.3473 -0.3123 -1.1947 0.0575 -0.0179 -0.1363
C 3.3393 -0.3526 1.2019 0.0566 -0.0225 0.1360
C 2.1050 0.2725 1.2090 0.0449 -0.0089 -0.0971
C 2.1129 0.3128 -1.1891 0.0443 -0.0122 0.0971
H 3.8239 -0.5440 -2.1269 0.0024 -0.0177 -0.0450
H 3.8098 -0.6155 2.1289 0.0021 -0.0192 0.0444
H 1.6268 0.4899 2.1453 -0.0074 -0.0133 -0.0346
H 1.6409 0.5615 -2.1206 -0.0076 -0.0145 0.0341
Br -0.7503 -1.9945 -0.0381 0.0018 0.0014 0.0000
Pd -0.6477 0.5324 0.0049 0.0150 0.0016 0.0001
P -3.1254 0.2543 -0.0079 -0.2504 -0.0779 -0.0021
H -3.6203 -0.5075 1.0416 0.4723 0.0448 0.2602
H -3.6133 -0.4717 -1.0857 0.4739 0.0535 -0.2554
H -4.0760 1.2818 0.0063 0.3615 0.3280 0.0067
H -1.1685 2.9467 0.9549 -0.0101 -0.0254 0.0017
C -0.6644 2.6875 0.0412 0.0025 0.0137 0.0002
C 0.7276 2.5927 0.0441 0.0060 -0.0097 -0.0001
H -1.1626 2.9774 -0.8665 -0.0101 -0.0253 -0.0027
H 1.2686 2.7683 0.9500 0.0013 0.0052 -0.0011
H 1.2744 2.7985 -0.8520 0.0013 0.0052 0.0013
23
Frequency 1136.86
H 4.9180 -1.1293 -0.0046 0.0210 -0.1078 -0.0017
C 3.9620 -0.6447 0.0004 0.2392 -0.0614 -0.0002
C 1.4814 0.6014 0.0131 0.3091 -0.1109 -0.0008
C 3.3473 -0.3123 -1.1947 -0.1485 0.0400 0.3896
C 3.3393 -0.3526 1.2019 -0.1459 0.0530 -0.3890
C 2.1050 0.2725 1.2090 -0.1310 0.0418 0.3424
C 2.1129 0.3128 -1.1891 -0.1288 0.0533 -0.3417
H 3.8239 -0.5440 -2.1269 0.0337 0.0331 0.1489
H 3.8098 -0.6155 2.1289 0.0347 0.0381 -0.1475
H 1.6268 0.4899 2.1453 0.0257 0.0082 0.1319
H 1.6409 0.5615 -2.1206 0.0266 0.0126 -0.1314
Br -0.7503 -1.9945 -0.0381 0.0001 0.0016 0.0000
Pd -0.6477 0.5324 0.0049 -0.0124 -0.0049 -0.0001
P -3.1254 0.2543 -0.0079 -0.0853 -0.0282 -0.0008
H -3.6203 -0.5075 1.0416 0.1616 0.0178 0.0912
H -3.6133 -0.4717 -1.0857 0.1622 0.0208 -0.0895
H -4.0760 1.2818 0.0063 0.1239 0.1126 0.0023
H -1.1685 2.9467 0.9549 0.0164 0.0283 -0.0032
C -0.6644 2.6875 0.0412 0.0122 -0.0303 -0.0005
C 0.7276 2.5927 0.0441 -0.0159 0.0316 0.0005
H -1.1626 2.9774 -0.8665 0.0164 0.0282 0.0042
H 1.2686 2.7683 0.9500 0.0050 -0.0291 0.0009
H 1.2744 2.7985 -0.8520 0.0050 -0.0291 -0.0018
23
Frequency 1142.17
H 4.9180 -1.1293 -0.0046 0.0590 -0.0976 -0.0014
C 3.9620 -0.6447 0.0004 0.2982 -0.1098 -0.0008
C 1.4814 0.6014 0.0131 0.4933 -0.1741 -0.0013
C 3.3473 -0.3123 -1.1947 -0.1315 0.0584 -0.1356
C 3.3393 -0.3526 1.2019 -0.1324 0.0538 0.1366
C 2.1050 0.2725 1.2090 -0.1068 0.0248 -0.2089
C 2.1129 0.3128 -1.1891 -0.1081 0.0178 0.2088
H 3.8239 -0.5440 -2.1269 -0.2278 0.1437 -0.1700
H 3.8098 -0.6155 2.1289 -0.2290 0.1379 0.1732
H 1.6268 0.4899 2.1453 -0.2023 0.1504 -0.1876
H 1.6409 0.5615 -2.1206 -0.2036 0.1440 0.1912
Br -0.7503 -1.9945 -0.0381 -0.0008 -0.0006 -0.0000
Pd -0.6477 0.5324 0.0049 -0.0248 -0.0024 -0.0001
P -3.1254 0.2543 -0.0079 -0.0139 -0.0049 -0.0001
H -3.6203 -0.5075 1.0416 0.0231 0.0024 0.0132
H -3.6133 -0.4717 -1.0857 0.0232 0.0028 -0.0129
H -4.0760 1.2818 0.0063 0.0183 0.0165 0.0003
H -1.1685 2.9467 0.9549 0.0249 0.0468 -0.0049
C -0.6644 2.6875 0.0412 0.0104 -0.0513 -0.0008
C 0.7276 2.5927 0.0441 -0.0309 0.0610 0.0009
H -1.1626 2.9774 -0.8665 0.0249 0.0466 0.0066
H 1.2686 2.7683 0.9500 0.0095 -0.0623 0.0039
H 1.2744 2.7985 -0.8520 0.0095 -0.0621 -0.0059
23
Frequency 1153.98
H 4.9180 -1.1293 -0.0046 0.0000 0.0001 -0.0051
C 3.9620 -0.6447 0.0004 -0.0001 -0.0002 0.0097
C 1.4814 0.6014 0.0131 -0.0001 -0.0002 0.0150
C 3.3473 -0.3123 -1.1947 -0.1499 -0.2431 -0.0083
C 3.3393 -0.3526 1.2019 0.1499 0.2432 0.0009
C 2.1050 0.2725 1.2090 -0.1492 -0.2362 -0.0105
C 2.1129 0.3128 -1.1891 0.1493 0.2364 -0.0016
H 3.8239 -0.5440 -2.1269 0.1812 0.3814 0.0004
H 3.8098 -0.6155 2.1289 -0.1811 -0.3812 -0.0137
H 1.6268 0.4899 2.1453 0.1722 0.3643 0.0061
H 1.6409 0.5615 -2.1206 -0.1722 -0.3643 -0.0073
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0009
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0009
P -3.1254 0.2543 -0.0079 0.0000 -0.0000 0.0006
H -3.6203 -0.5075 1.0416 0.0003 -0.0006 -0.0003
H -3.6133 -0.4717 -1.0857 -0.0003 0.0006 -0.0003
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0015
H -1.1685 2.9467 0.9549 0.0054 -0.0003 0.0022
C -0.6644 2.6875 0.0412 0.0000 0.0001 -0.0035
C 0.7276 2.5927 0.0441 -0.0000 -0.0000 0.0016
H -1.1626 2.9774 -0.8665 -0.0054 0.0002 0.0021
H 1.2686 2.7683 0.9500 -0.0048 0.0108 0.0023
H 1.2744 2.7985 -0.8520 0.0047 -0.0108 0.0020
23
Frequency 1178.31
H 4.9180 -1.1293 -0.0046 -0.0013 -0.0067 0.3992
C 3.9620 -0.6447 0.0004 -0.0007 -0.0035 0.2113
C 1.4814 0.6014 0.0131 -0.0005 -0.0025 0.1489
C 3.3473 -0.3123 -1.1947 0.2145 -0.1143 -0.1455
C 3.3393 -0.3526 1.2019 -0.2136 0.1191 -0.1430
C 2.1050 0.2725 1.2090 0.3100 -0.1724 -0.1136
C 2.1129 0.3128 -1.1891 -0.3092 0.1762 -0.1098
H 3.8239 -0.5440 -2.1269 0.2052 -0.0936 0.0387
H 3.8098 -0.6155 2.1289 -0.2055 0.0923 0.0405
H 1.6268 0.4899 2.1453 0.2977 -0.1269 0.0845
H 1.6409 0.5615 -2.1206 -0.2983 0.1240 0.0868
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0005
Pd -0.6477 0.5324 0.0049 0.0000 0.0001 -0.0066
P -3.1254 0.2543 -0.0079 -0.0000 -0.0001 0.0033
H -3.6203 -0.5075 1.0416 -0.0002 -0.0024 -0.0015
H -3.6133 -0.4717 -1.0857 0.0002 0.0025 -0.0015
H -4.0760 1.2818 0.0063 0.0000 0.0001 -0.0053
H -1.1685 2.9467 0.9549 -0.0080 0.0314 -0.0091
C -0.6644 2.6875 0.0412 -0.0000 -0.0003 0.0158
C 0.7276 2.5927 0.0441 0.0001 0.0005 -0.0297
H -1.1626 2.9774 -0.8665 0.0081 -0.0311 -0.0101
H 1.2686 2.7683 0.9500 0.0020 -0.0518 0.0005
H 1.2744 2.7985 -0.8520 -0.0020 0.0518 0.0022
23
Frequency 1185.56
H 4.9180 -1.1293 -0.0046 0.2357 0.4391 0.0082
C 3.9620 -0.6447 0.0004 -0.1189 -0.3250 -0.0058
C 1.4814 0.6014 0.0131 0.0764 -0.0371 -0.0004
C 3.3473 -0.3123 -1.1947 0.1007 0.2675 0.0499
C 3.3393 -0.3526 1.2019 0.1010 0.2690 -0.0402
C 2.1050 0.2725 1.2090 -0.0711 -0.1075 0.0229
C 2.1129 0.3128 -1.1891 -0.0710 -0.1067 -0.0270
H 3.8239 -0.5440 -2.1269 -0.2054 -0.3624 0.0045
H 3.8098 -0.6155 2.1289 -0.2053 -0.3620 -0.0180
H 1.6268 0.4899 2.1453 0.0761 0.1686 0.0083
H 1.6409 0.5615 -2.1206 0.0761 0.1688 -0.0021
Br -0.7503 -1.9945 -0.0381 0.0004 0.0009 0.0000
Pd -0.6477 0.5324 0.0049 -0.0013 -0.0022 -0.0000
P -3.1254 0.2543 -0.0079 -0.0015 -0.0011 -0.0000
H -3.6203 -0.5075 1.0416 0.0018 0.0024 0.0027
H -3.6133 -0.4717 -1.0857 0.0018 0.0025 -0.0026
H -4.0760 1.2818 0.0063 0.0004 0.0006 0.0000
H -1.1685 2.9467 0.9549 -0.0190 -0.0168 -0.0002
C -0.6644 2.6875 0.0412 -0.0184 0.0278 0.0004
C 0.7276 2.5927 0.0441 0.0247 -0.0170 -0.0002
H -1.1626 2.9774 -0.8665 -0.0190 -0.0168 -0.0005
H 1.2686 2.7683 0.9500 -0.0027 0.0479 -0.0024
H 1.2744 2.7985 -0.8520 -0.0027 0.0478 0.0040
23
Frequency 1243.33
H 4.9180 -1.1293 -0.0046 -0.0011 -0.0057 0.3406
C 3.9620 -0.6447 0.0004 -0.0015 -0.0075 0.4452
C 1.4814 0.6014 0.0131 -0.0012 -0.0060 0.3501
C 3.3473 -0.3123 -1.1947 -0.2635 0.1411 -0.2166
C 3.3393 -0.3526 1.2019 0.2649 -0.1337 -0.2195
C 2.1050 0.2725 1.2090 -0.1987 0.1154 -0.1746
C 2.1129 0.3128 -1.1891 0.1999 -0.1095 -0.1770
H 3.8239 -0.5440 -2.1269 -0.1350 0.0605 -0.0990
H 3.8098 -0.6155 2.1289 0.1357 -0.0571 -0.1001
H 1.6268 0.4899 2.1453 -0.0359 -0.0147 -0.0277
H 1.6409 0.5615 -2.1206 0.0360 0.0155 -0.0270
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0007
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0016
P -3.1254 0.2543 -0.0079 -0.0000 -0.0001 0.0049
H -3.6203 -0.5075 1.0416 0.0045 -0.0061 -0.0017
H -3.6133 -0.4717 -1.0857 -0.0045 0.0062 -0.0015
H -4.0760 1.2818 0.0063 0.0000 0.0002 -0.0138
H -1.1685 2.9467 0.9549 -0.0662 0.0197 -0.0271
C -0.6644 2.6875 0.0412 -0.0002 -0.0009 0.0562
C 0.7276 2.5927 0.0441 0.0003 0.0011 -0.0732
H -1.1626 2.9774 -0.8665 0.0663 -0.0189 -0.0274
H 1.2686 2.7683 0.9500 0.0020 -0.1363 -0.0026
H 1.2744 2.7985 -0.8520 -0.0020 0.1368 0.0020
23
Frequency 1245.83
H 4.9180 -1.1293 -0.0046 -0.0014 -0.0054 -0.0001
C 3.9620 -0.6447 0.0004 0.0060 0.0012 -0.0000
C 1.4814 0.6014 0.0131 0.0086 -0.0796 -0.0014
C 3.3473 -0.3123 -1.1947 -0.0144 -0.0012 0.0101
C 3.3393 -0.3526 1.2019 -0.0144 -0.0008 -0.0102
C 2.1050 0.2725 1.2090 0.0162 0.0157 -0.0061
C 2.1129 0.3128 -1.1891 0.0161 0.0156 0.0068
H 3.8239 -0.5440 -2.1269 -0.0085 0.0144 -0.0022
H 3.8098 -0.6155 2.1289 -0.0085 0.0144 0.0027
H 1.6268 0.4899 2.1453 -0.0237 -0.0257 -0.0109
H 1.6409 0.5615 -2.1206 -0.0238 -0.0260 0.0099
Br -0.7503 -1.9945 -0.0381 0.0035 -0.0007 -0.0000
Pd -0.6477 0.5324 0.0049 0.0024 -0.0067 -0.0001
P -3.1254 0.2543 -0.0079 0.0563 -0.1178 -0.0018
H -3.6203 -0.5075 1.0416 -0.0221 0.4888 0.3491
H -3.6133 -0.4717 -1.0857 -0.0199 0.5003 -0.3326
H -4.0760 1.2818 0.0063 -0.2932 -0.2799 -0.0057
H -1.1685 2.9467 0.9549 -0.0262 -0.0094 -0.0018
C -0.6644 2.6875 0.0412 -0.0352 0.0507 0.0007
C 0.7276 2.5927 0.0441 0.0588 -0.0892 -0.0013
H -1.1626 2.9774 -0.8665 -0.0262 -0.0095 0.0013
H 1.2686 2.7683 0.9500 -0.0285 0.1844 -0.0086
H 1.2744 2.7985 -0.8520 -0.0286 0.1840 0.0146
23
Frequency 1246.01
H 4.9180 -1.1293 -0.0046 -0.0011 -0.0155 -0.0004
C 3.9620 -0.6447 0.0004 0.0248 -0.0013 -0.0001
C 1.4814 0.6014 0.0131 0.0313 -0.2455 -0.0041
C 3.3473 -0.3123 -1.1947 -0.0470 0.0007 0.0357
C 3.3393 -0.3526 1.2019 -0.0470 0.0020 -0.0358
C 2.1050 0.2725 1.2090 0.0441 0.0465 -0.0120
C 2.1129 0.3128 -1.1891 0.0438 0.0461 0.0140
H 3.8239 -0.5440 -2.1269 -0.0271 0.0409 -0.0048
H 3.8098 -0.6155 2.1289 -0.0273 0.0407 0.0061
H 1.6268 0.4899 2.1453 -0.0719 -0.0707 -0.0320
H 1.6409 0.5615 -2.1206 -0.0722 -0.0717 0.0291
Br -0.7503 -1.9945 -0.0381 -0.0011 0.0024 0.0000
Pd -0.6477 0.5324 0.0049 0.0104 -0.0021 -0.0000
P -3.1254 0.2543 -0.0079 -0.0252 0.0353 0.0005
H -3.6203 -0.5075 1.0416 0.0097 -0.1596 -0.1120
H -3.6133 -0.4717 -1.0857 0.0090 -0.1632 0.1066
H -4.0760 1.2818 0.0063 0.1009 0.0966 0.0020
H -1.1685 2.9467 0.9549 -0.0960 -0.0654 0.0016
C -0.6644 2.6875 0.0412 -0.1183 0.1740 0.0025
C 0.7276 2.5927 0.0441 0.2008 -0.2713 -0.0039
H -1.1626 2.9774 -0.8665 -0.0960 -0.0653 -0.0044
H 1.2686 2.7683 0.9500 -0.0710 0.5488 -0.0293
H 1.2744 2.7985 -0.8520 -0.0712 0.5474 0.0473
23
Frequency 1270.07
H 4.9180 -1.1293 -0.0046 -0.0000 -0.0002 0.0107
C 3.9620 -0.6447 0.0004 -0.0000 -0.0002 0.0097
C 1.4814 0.6014 0.0131 -0.0000 -0.0001 0.0039
C 3.3473 -0.3123 -1.1947 -0.0046 0.0021 -0.0045
C 3.3393 -0.3526 1.2019 0.0046 -0.0019 -0.0045
C 2.1050 0.2725 1.2090 -0.0015 0.0005 -0.0019
C 2.1129 0.3128 -1.1891 0.0015 -0.0005 -0.0019
H 3.8239 -0.5440 -2.1269 -0.0026 0.0019 -0.0023
H 3.8098 -0.6155 2.1289 0.0026 -0.0018 -0.0024
H 1.6268 0.4899 2.1453 0.0027 -0.0005 0.0012
H 1.6409 0.5615 -2.1206 -0.0027 0.0005 0.0012
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0008
Pd -0.6477 0.5324 0.0049 0.0000 0.0001 -0.0058
P -3.1254 0.2543 -0.0079 0.0004 0.0022 -0.1327
H -3.6203 -0.5075 1.0416 -0.3718 0.3111 0.0345
H -3.6133 -0.4717 -1.0857 0.3716 -0.3121 0.0264
H -4.0760 1.2818 0.0063 -0.0023 -0.0121 0.7152
H -1.1685 2.9467 0.9549 -0.0032 0.0024 -0.0013
C -0.6644 2.6875 0.0412 -0.0000 -0.0001 0.0046
C 0.7276 2.5927 0.0441 0.0000 0.0001 -0.0039
H -1.1626 2.9774 -0.8665 0.0033 -0.0023 -0.0014
H 1.2686 2.7683 0.9500 -0.0039 0.0005 0.0011
H 1.2744 2.7985 -0.8520 0.0039 -0.0005 0.0011
23
Frequency 1307.09
H 4.9180 -1.1293 -0.0046 -0.0013 0.0042 0.0001
C 3.9620 -0.6447 0.0004 -0.0099 0.0042 0.0000
C 1.4814 0.6014 0.0131 0.0155 0.0435 0.0008
C 3.3473 -0.3123 -1.1947 0.0202 -0.0086 -0.0005
C 3.3393 -0.3526 1.2019 0.0202 -0.0086 0.0003
C 2.1050 0.2725 1.2090 -0.0204 -0.0112 -0.0122
C 2.1129 0.3128 -1.1891 -0.0205 -0.0116 0.0116
H 3.8239 -0.5440 -2.1269 0.0260 -0.0178 0.0137
H 3.8098 -0.6155 2.1289 0.0261 -0.0173 -0.0141
H 1.6268 0.4899 2.1453 -0.0044 0.0292 -0.0106
H 1.6409 0.5615 -2.1206 -0.0045 0.0288 0.0115
Br -0.7503 -1.9945 -0.0381 0.0003 -0.0020 -0.0000
Pd -0.6477 0.5324 0.0049 -0.0124 0.0113 0.0002
P -3.1254 0.2543 -0.0079 0.0028 -0.0009 -0.0000
H -3.6203 -0.5075 1.0416 0.0009 -0.0057 -0.0038
H -3.6133 -0.4717 -1.0857 0.0008 -0.0058 0.0037
H -4.0760 1.2818 0.0063 0.0086 0.0068 0.0001
H -1.1685 2.9467 0.9549 0.2806 0.0092 0.0449
C -0.6644 2.6875 0.0412 0.5453 -0.0685 0.0006
C 0.7276 2.5927 0.0441 -0.5190 -0.0792 -0.0030
H -1.1626 2.9774 -0.8665 0.2809 0.0107 -0.0428
H 1.2686 2.7683 0.9500 -0.3072 0.1732 0.0432
H 1.2744 2.7985 -0.8520 -0.3070 0.1746 -0.0393
23
Frequency 1326.52
H 4.9180 -1.1293 -0.0046 0.0003 0.0037 0.0001
C 3.9620 -0.6447 0.0004 -0.0070 -0.0005 -0.0000
C 1.4814 0.6014 0.0131 0.0113 -0.0134 -0.0002
C 3.3473 -0.3123 -1.1947 0.1604 -0.0803 0.0862
C 3.3393 -0.3526 1.2019 0.1609 -0.0774 -0.0877
C 2.1050 0.2725 1.2090 -0.1657 0.0885 -0.1004
C 2.1129 0.3128 -1.1891 -0.1664 0.0851 0.1022
H 3.8239 -0.5440 -2.1269 0.3531 -0.1868 0.2221
H 3.8098 -0.6155 2.1289 0.3546 -0.1792 -0.2259
H 1.6268 0.4899 2.1453 -0.3510 0.1812 -0.2207
H 1.6409 0.5615 -2.1206 -0.3525 0.1738 0.2243
Br -0.7503 -1.9945 -0.0381 -0.0001 0.0001 0.0000
Pd -0.6477 0.5324 0.0049 0.0016 -0.0013 -0.0000
P -3.1254 0.2543 -0.0079 0.0006 0.0002 0.0000
H -3.6203 -0.5075 1.0416 -0.0021 0.0007 -0.0006
H -3.6133 -0.4717 -1.0857 -0.0021 0.0006 0.0006
H -4.0760 1.2818 0.0063 -0.0021 -0.0019 -0.0000
H -1.1685 2.9467 0.9549 -0.0188 0.0017 -0.0040
C -0.6644 2.6875 0.0412 -0.0350 0.0029 -0.0001
C 0.7276 2.5927 0.0441 0.0336 0.0013 0.0001
H -1.1626 2.9774 -0.8665 -0.0188 0.0016 0.0039
H 1.2686 2.7683 0.9500 0.0238 -0.0034 -0.0065
H 1.2744 2.7985 -0.8520 0.0237 -0.0036 0.0065
23
Frequency 1347.29
H 4.9180 -1.1293 -0.0046 -0.0018 -0.0094 0.5574
C 3.9620 -0.6447 0.0004 0.0001 0.0005 -0.0320
C 1.4814 0.6014 0.0131 0.0012 0.0059 -0.3538
C 3.3473 -0.3123 -1.1947 0.0675 -0.0355 0.0508
C 3.3393 -0.3526 1.2019 -0.0678 0.0338 0.0515
C 2.1050 0.2725 1.2090 0.1519 -0.0786 0.1308
C 2.1129 0.3128 -1.1891 -0.1527 0.0742 0.1323
H 3.8239 -0.5440 -2.1269 -0.3475 0.1833 -0.2202
H 3.8098 -0.6155 2.1289 0.3490 -0.1758 -0.2239
H 1.6268 0.4899 2.1453 -0.0899 0.0545 -0.0491
H 1.6409 0.5615 -2.1206 0.0902 -0.0528 -0.0503
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0001
Pd -0.6477 0.5324 0.0049 -0.0000 -0.0000 0.0014
P -3.1254 0.2543 -0.0079 0.0000 0.0000 -0.0016
H -3.6203 -0.5075 1.0416 0.0029 -0.0007 0.0006
H -3.6133 -0.4717 -1.0857 -0.0029 0.0007 0.0006
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0017
H -1.1685 2.9467 0.9549 0.0637 0.0056 0.0178
C -0.6644 2.6875 0.0412 0.0002 0.0010 -0.0578
C 0.7276 2.5927 0.0441 -0.0002 -0.0011 0.0683
H -1.1626 2.9774 -0.8665 -0.0638 -0.0062 0.0171
H 1.2686 2.7683 0.9500 0.0403 0.0350 -0.0088
H 1.2744 2.7985 -0.8520 -0.0403 -0.0346 -0.0102
23
Frequency 1390.81
H 4.9180 -1.1293 -0.0046 -0.0002 -0.0009 0.0537
C 3.9620 -0.6447 0.0004 0.0001 0.0006 -0.0328
C 1.4814 0.6014 0.0131 0.0001 0.0007 -0.0446
C 3.3473 -0.3123 -1.1947 0.0262 -0.0142 0.0197
C 3.3393 -0.3526 1.2019 -0.0263 0.0135 0.0200
C 2.1050 0.2725 1.2090 0.0359 -0.0199 0.0162
C 2.1129 0.3128 -1.1891 -0.0360 0.0194 0.0166
H 3.8239 -0.5440 -2.1269 -0.0337 0.0196 -0.0213
H 3.8098 -0.6155 2.1289 0.0338 -0.0189 -0.0217
H 1.6268 0.4899 2.1453 -0.0227 0.0106 -0.0178
H 1.6409 0.5615 -2.1206 0.0228 -0.0100 -0.0180
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0001
Pd -0.6477 0.5324 0.0049 -0.0000 -0.0000 0.0025
P -3.1254 0.2543 -0.0079 -0.0000 -0.0000 0.0007
H -3.6203 -0.5075 1.0416 0.0042 -0.0020 0.0013
H -3.6133 -0.4717 -1.0857 -0.0042 0.0020 0.0013
H -4.0760 1.2818 0.0063 0.0000 0.0001 -0.0055
H -1.1685 2.9467 0.9549 -0.3913 -0.1082 -0.0857
C -0.6644 2.6875 0.0412 -0.0012 -0.0061 0.3606
C 0.7276 2.5927 0.0441 0.0012 0.0061 -0.3603
H -1.1626 2.9774 -0.8665 0.3918 0.1110 -0.0795
H 1.2686 2.7683 0.9500 -0.3805 0.1906 0.0923
H 1.2744 2.7985 -0.8520 0.3799 -0.1937 0.0883
23
Frequency 1485.82
H 4.9180 -1.1293 -0.0046 -0.0005 -0.0027 0.1612
C 3.9620 -0.6447 0.0004 0.0006 0.0030 -0.1793
C 1.4814 0.6014 0.0131 -0.0013 -0.0066 0.3946
C 3.3473 -0.3123 -1.1947 0.0431 -0.0220 -0.0349
C 3.3393 -0.3526 1.2019 -0.0428 0.0232 -0.0345
C 2.1050 0.2725 1.2090 0.1857 -0.0984 -0.0153
C 2.1129 0.3128 -1.1891 -0.1856 0.0989 -0.0132
H 3.8239 -0.5440 -2.1269 0.1411 -0.0732 0.0680
H 3.8098 -0.6155 2.1289 -0.1415 0.0709 0.0695
H 1.6268 0.4899 2.1453 -0.4144 0.2183 -0.3072
H 1.6409 0.5615 -2.1206 0.4164 -0.2079 -0.3116
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0007
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0030
P -3.1254 0.2543 -0.0079 -0.0000 -0.0000 0.0021
H -3.6203 -0.5075 1.0416 -0.0035 0.0006 -0.0012
H -3.6133 -0.4717 -1.0857 0.0035 -0.0006 -0.0011
H -4.0760 1.2818 0.0063 -0.0000 -0.0000 0.0018
H -1.1685 2.9467 0.9549 0.0082 0.0112 -0.0001
C -0.6644 2.6875 0.0412 0.0000 0.0001 -0.0061
C 0.7276 2.5927 0.0441 0.0000 0.0002 -0.0102
H -1.1626 2.9774 -0.8665 -0.0082 -0.0112 -0.0005
H 1.2686 2.7683 0.9500 0.0129 -0.0440 -0.0020
H 1.2744 2.7985 -0.8520 -0.0129 0.0441 -0.0006
23
Frequency 1606.03
H 4.9180 -1.1293 -0.0046 -0.0016 -0.0082 0.4863
C 3.9620 -0.6447 0.0004 0.0009 0.0044 -0.2630
C 1.4814 0.6014 0.0131 0.0010 0.0052 -0.3109
C 3.3473 -0.3123 -1.1947 -0.2938 0.1493 -0.0484
C 3.3393 -0.3526 1.2019 0.2942 -0.1477 -0.0514
C 2.1050 0.2725 1.2090 -0.0922 0.0453 0.1699
C 2.1129 0.3128 -1.1891 0.0911 -0.0510 0.1689
H 3.8239 -0.5440 -2.1269 0.2696 -0.1403 0.2234
H 3.8098 -0.6155 2.1289 -0.2711 0.1328 0.2262
H 1.6268 0.4899 2.1453 0.0009 -0.0024 0.0790
H 1.6409 0.5615 -2.1206 -0.0015 -0.0002 0.0790
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0004
Pd -0.6477 0.5324 0.0049 -0.0000 -0.0000 0.0028
P -3.1254 0.2543 -0.0079 0.0000 0.0000 -0.0018
H -3.6203 -0.5075 1.0416 0.0024 -0.0002 0.0010
H -3.6133 -0.4717 -1.0857 -0.0024 0.0002 0.0010
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0007
H -1.1685 2.9467 0.9549 -0.0019 -0.0057 0.0006
C -0.6644 2.6875 0.0412 0.0000 -0.0000 0.0006
C 0.7276 2.5927 0.0441 -0.0000 -0.0002 0.0099
H -1.1626 2.9774 -0.8665 0.0019 0.0056 0.0009
H 1.2686 2.7683 0.9500 -0.0047 0.0231 0.0011
H 1.2744 2.7985 -0.8520 0.0047 -0.0231 0.0003
23
Frequency 1620.73
H 4.9180 -1.1293 -0.0046 -0.0025 0.0026 0.0000
C 3.9620 -0.6447 0.0004 -0.0086 0.0042 0.0000
C 1.4814 0.6014 0.0131 -0.0080 0.0046 0.0000
C 3.3473 -0.3123 -1.1947 0.0052 -0.0037 0.0131
C 3.3393 -0.3526 1.2019 0.0053 -0.0033 -0.0132
C 2.1050 0.2725 1.2090 0.0139 -0.0075 0.0134
C 2.1129 0.3128 -1.1891 0.0139 -0.0070 -0.0135
H 3.8239 -0.5440 -2.1269 -0.0170 0.0085 -0.0075
H 3.8098 -0.6155 2.1289 -0.0170 0.0082 0.0077
H 1.6268 0.4899 2.1453 -0.0154 0.0099 -0.0095
H 1.6409 0.5615 -2.1206 -0.0155 0.0096 0.0098
Br -0.7503 -1.9945 -0.0381 -0.0002 -0.0006 -0.0000
Pd -0.6477 0.5324 0.0049 0.0011 0.0014 0.0000
P -3.1254 0.2543 -0.0079 0.0009 0.0007 0.0000
H -3.6203 -0.5075 1.0416 -0.0003 0.0014 0.0013
H -3.6133 -0.4717 -1.0857 -0.0003 0.0015 -0.0012
H -4.0760 1.2818 0.0063 -0.0020 -0.0032 -0.0001
H -1.1685 2.9467 0.9549 0.3796 -0.1480 0.2840
C -0.6644 2.6875 0.0412 -0.2270 0.0583 0.0002
C 0.7276 2.5927 0.0441 -0.2075 -0.0209 -0.0010
H -1.1626 2.9774 -0.8665 0.3815 -0.1384 -0.2863
H 1.2686 2.7683 0.9500 0.3606 0.0790 -0.2593
H 1.2744 2.7985 -0.8520 0.3589 0.0702 0.2641
23
Frequency 1647.48
H 4.9180 -1.1293 -0.0046 0.0552 -0.0275 -0.0003
C 3.9620 -0.6447 0.0004 0.1493 -0.0759 -0.0008
C 1.4814 0.6014 0.0131 0.2210 -0.1090 -0.0011
C 3.3473 -0.3123 -1.1947 -0.1279 0.0678 -0.2217
C 3.3393 -0.3526 1.2019 -0.1294 0.0603 0.2230
C 2.1050 0.2725 1.2090 -0.2264 0.1217 -0.2416
C 2.1129 0.3128 -1.1891 -0.2281 0.1135 0.2440
H 3.8239 -0.5440 -2.1269 0.2670 -0.1372 0.1212
H 3.8098 -0.6155 2.1289 0.2679 -0.1331 -0.1239
H 1.6268 0.4899 2.1453 0.3132 -0.1660 0.1649
H 1.6409 0.5615 -2.1206 0.3144 -0.1604 -0.1683
Br -0.7503 -1.9945 -0.0381 -0.0001 -0.0001 -0.0000
Pd -0.6477 0.5324 0.0049 -0.0041 -0.0004 -0.0000
P -3.1254 0.2543 -0.0079 -0.0009 -0.0002 -0.0000
H -3.6203 -0.5075 1.0416 0.0002 0.0000 0.0002
H -3.6133 -0.4717 -1.0857 0.0002 0.0000 -0.0002
H -4.0760 1.2818 0.0063 0.0002 0.0001 0.0000
H -1.1685 2.9467 0.9549 0.0131 -0.0043 0.0117
C -0.6644 2.6875 0.0412 -0.0181 0.0037 0.0000
C 0.7276 2.5927 0.0441 -0.0021 -0.0111 -0.0002
H -1.1626 2.9774 -0.8665 0.0131 -0.0039 -0.0117
H 1.2686 2.7683 0.9500 0.0261 0.0243 -0.0195
H 1.2744 2.7985 -0.8520 0.0260 0.0236 0.0205
23
Frequency 1680.99
H 4.9180 -1.1293 -0.0046 0.0065 -0.0050 -0.0001
C 3.9620 -0.6447 0.0004 0.0219 -0.0111 -0.0001
C 1.4814 0.6014 0.0131 -0.0073 -0.0146 -0.0003
C 3.3473 -0.3123 -1.1947 -0.0318 0.0178 -0.0111
C 3.3393 -0.3526 1.2019 -0.0319 0.0175 0.0114
C 2.1050 0.2725 1.2090 0.0193 -0.0070 0.0029
C 2.1129 0.3128 -1.1891 0.0193 -0.0069 -0.0030
H 3.8239 -0.5440 -2.1269 0.0167 -0.0090 0.0137
H 3.8098 -0.6155 2.1289 0.0168 -0.0086 -0.0139
H 1.6268 0.4899 2.1453 -0.0100 0.0004 -0.0073
H 1.6409 0.5615 -2.1206 -0.0100 0.0001 0.0072
Br -0.7503 -1.9945 -0.0381 -0.0002 0.0007 0.0000
Pd -0.6477 0.5324 0.0049 0.0031 -0.0023 -0.0000
P -3.1254 0.2543 -0.0079 -0.0014 -0.0002 -0.0000
H -3.6203 -0.5075 1.0416 0.0005 0.0007 0.0016
H -3.6133 -0.4717 -1.0857 0.0005 0.0008 -0.0015
H -4.0760 1.2818 0.0063 -0.0003 -0.0015 -0.0000
H -1.1685 2.9467 0.9549 0.2887 -0.1287 0.2579
C -0.6644 2.6875 0.0412 -0.3328 0.0880 0.0004
C 0.7276 2.5927 0.0441 0.3581 0.0559 0.0021
H -1.1626 2.9774 -0.8665 0.2904 -0.1200 -0.2603
H 1.2686 2.7683 0.9500 -0.3377 -0.1016 0.2866
H 1.2744 2.7985 -0.8520 -0.3358 -0.0919 -0.2920
23
Frequency 1738.48
H 4.9180 -1.1293 -0.0046 -0.0763 0.0400 0.0004
C 3.9620 -0.6447 0.0004 -0.2302 0.1160 0.0012
C 1.4814 0.6014 0.0131 0.1621 -0.0838 -0.0009
C 3.3473 -0.3123 -1.1947 0.3990 -0.2042 0.1341
C 3.3393 -0.3526 1.2019 0.3999 -0.1996 -0.1382
C 2.1050 0.2725 1.2090 -0.3345 0.1734 -0.0690
C 2.1129 0.3128 -1.1891 -0.3349 0.1710 0.0726
H 3.8239 -0.5440 -2.1269 -0.1641 0.0858 -0.1440
H 3.8098 -0.6155 2.1289 -0.1651 0.0809 0.1457
H 1.6268 0.4899 2.1453 0.0934 -0.0533 0.1085
H 1.6409 0.5615 -2.1206 0.0942 -0.0496 -0.1096
Br -0.7503 -1.9945 -0.0381 -0.0002 0.0010 0.0000
Pd -0.6477 0.5324 0.0049 -0.0017 -0.0026 -0.0001
P -3.1254 0.2543 -0.0079 -0.0008 -0.0005 -0.0000
H -3.6203 -0.5075 1.0416 0.0019 -0.0003 0.0012
H -3.6133 -0.4717 -1.0857 0.0019 -0.0002 -0.0012
H -4.0760 1.2818 0.0063 0.0019 0.0026 0.0001
H -1.1685 2.9467 0.9549 0.0183 -0.0066 0.0185
C -0.6644 2.6875 0.0412 -0.0320 0.0065 0.0000
C 0.7276 2.5927 0.0441 0.0407 -0.0020 0.0001
H -1.1626 2.9774 -0.8665 0.0185 -0.0060 -0.0186
H 1.2686 2.7683 0.9500 -0.0215 0.0028 0.0198
H 1.2744 2.7985 -0.8520 -0.0214 0.0035 -0.0198
23
Frequency 1739.59
H 4.9180 -1.1293 -0.0046 0.0010 0.0049 -0.2929
C 3.9620 -0.6447 0.0004 -0.0018 -0.0093 0.5519
C 1.4814 0.6014 0.0131 0.0012 0.0060 -0.3574
C 3.3473 -0.3123 -1.1947 -0.0595 0.0343 -0.3063
C 3.3393 -0.3526 1.2019 0.0616 -0.0240 -0.3069
C 2.1050 0.2725 1.2090 0.1551 -0.0833 0.2658
C 2.1129 0.3128 -1.1891 -0.1569 0.0744 0.2675
H 3.8239 -0.5440 -2.1269 0.0978 -0.0482 -0.0284
H 3.8098 -0.6155 2.1289 -0.0976 0.0491 -0.0274
H 1.6268 0.4899 2.1453 -0.1436 0.0764 -0.0413
H 1.6409 0.5615 -2.1206 0.1439 -0.0750 -0.0429
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0001
Pd -0.6477 0.5324 0.0049 -0.0000 -0.0000 0.0019
P -3.1254 0.2543 -0.0079 0.0000 0.0000 -0.0014
H -3.6203 -0.5075 1.0416 0.0017 -0.0001 0.0008
H -3.6133 -0.4717 -1.0857 -0.0017 0.0001 0.0008
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0002
H -1.1685 2.9467 0.9549 -0.0010 -0.0034 0.0005
C -0.6644 2.6875 0.0412 -0.0000 -0.0000 0.0002
C 0.7276 2.5927 0.0441 -0.0000 -0.0001 0.0057
H -1.1626 2.9774 -0.8665 0.0010 0.0034 0.0006
H 1.2686 2.7683 0.9500 -0.0038 0.0160 0.0012
H 1.2744 2.7985 -0.8520 0.0038 -0.0160 0.0007
23
Frequency 2612.61
H 4.9180 -1.1293 -0.0046 -0.0001 0.0001 0.0000
C 3.9620 -0.6447 0.0004 0.0001 -0.0000 -0.0000
C 1.4814 0.6014 0.0131 0.0000 0.0006 0.0000
C 3.3473 -0.3123 -1.1947 -0.0001 0.0000 -0.0003
C 3.3393 -0.3526 1.2019 -0.0001 0.0000 0.0003
C 2.1050 0.2725 1.2090 0.0005 -0.0001 -0.0001
C 2.1129 0.3128 -1.1891 0.0005 -0.0001 0.0001
H 3.8239 -0.5440 -2.1269 0.0001 -0.0001 0.0003
H 3.8098 -0.6155 2.1289 0.0001 -0.0001 -0.0003
H 1.6268 0.4899 2.1453 0.0001 -0.0001 -0.0005
H 1.6409 0.5615 -2.1206 0.0001 -0.0001 0.0005
Br -0.7503 -1.9945 -0.0381 0.0012 -0.0006 -0.0000
Pd -0.6477 0.5324 0.0049 -0.0012 -0.0010 -0.0000
P -3.1254 0.2543 -0.0079 0.1088 -0.1334 -0.0019
H -3.6203 -0.5075 1.0416 0.0259 0.0095 -0.0238
H -3.6133 -0.4717 -1.0857 0.0258 0.0087 0.0243
H -4.0760 1.2818 0.0063 -0.6558 0.7346 0.0102
H -1.1685 2.9467 0.9549 0.0016 0.0022 0.0002
C -0.6644 2.6875 0.0412 -0.0016 -0.0001 -0.0000
C 0.7276 2.5927 0.0441 0.0002 -0.0006 -0.0000
H -1.1626 2.9774 -0.8665 0.0016 0.0022 -0.0001
H 1.2686 2.7683 0.9500 0.0001 0.0002 0.0001
H 1.2744 2.7985 -0.8520 0.0001 0.0002 -0.0001
23
Frequency 2702.34
H 4.9180 -1.1293 -0.0046 0.0000 -0.0001 -0.0000
C 3.9620 -0.6447 0.0004 -0.0001 0.0000 0.0000
C 1.4814 0.6014 0.0131 -0.0001 -0.0004 -0.0000
C 3.3473 -0.3123 -1.1947 0.0000 0.0000 0.0002
C 3.3393 -0.3526 1.2019 0.0000 0.0001 -0.0002
C 2.1050 0.2725 1.2090 -0.0002 0.0001 0.0000
C 2.1129 0.3128 -1.1891 -0.0002 0.0001 -0.0000
H 3.8239 -0.5440 -2.1269 -0.0001 0.0000 -0.0002
H 3.8098 -0.6155 2.1289 -0.0001 0.0000 0.0002
H 1.6268 0.4899 2.1453 -0.0002 -0.0001 0.0004
H 1.6409 0.5615 -2.1206 -0.0002 -0.0001 -0.0004
Br -0.7503 -1.9945 -0.0381 0.0008 -0.0000 0.0000
Pd -0.6477 0.5324 0.0049 0.0008 -0.0006 -0.0000
P -3.1254 0.2543 -0.0079 -0.0902 -0.1240 -0.0022
H -3.6203 -0.5075 1.0416 0.2327 0.3799 -0.5386
H -3.6133 -0.4717 -1.0857 0.2288 0.3609 0.5518
H -4.0760 1.2818 0.0063 0.0263 -0.0468 -0.0007
H -1.1685 2.9467 0.9549 0.0010 0.0000 -0.0005
C -0.6644 2.6875 0.0412 -0.0008 -0.0001 -0.0000
C 0.7276 2.5927 0.0441 0.0001 0.0003 0.0000
H -1.1626 2.9774 -0.8665 0.0010 0.0000 0.0005
H 1.2686 2.7683 0.9500 -0.0000 0.0001 0.0002
H 1.2744 2.7985 -0.8520 -0.0000 0.0001 -0.0002
23
Frequency 2705.08
H 4.9180 -1.1293 -0.0046 -0.0000 -0.0000 0.0000
C 3.9620 -0.6447 0.0004 -0.0000 0.0000 -0.0000
C 1.4814 0.6014 0.0131 -0.0000 -0.0000 0.0008
C 3.3473 -0.3123 -1.1947 0.0000 0.0000 0.0001
C 3.3393 -0.3526 1.2019 -0.0000 -0.0000 0.0001
C 2.1050 0.2725 1.2090 0.0001 -0.0000 -0.0001
C 2.1129 0.3128 -1.1891 -0.0001 0.0000 -0.0001
H 3.8239 -0.5440 -2.1269 -0.0000 0.0000 -0.0000
H 3.8098 -0.6155 2.1289 0.0000 -0.0000 -0.0000
H 1.6268 0.4899 2.1453 0.0001 0.0001 -0.0001
H 1.6409 0.5615 -2.1206 -0.0001 -0.0001 -0.0001
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0005
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0007
P -3.1254 0.2543 -0.0079 0.0006 0.0031 -0.1903
H -3.6203 -0.5075 1.0416 -0.2445 -0.3865 0.5225
H -3.6133 -0.4717 -1.0857 0.2414 0.3692 0.5377
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0037
H -1.1685 2.9467 0.9549 0.0006 0.0005 -0.0002
C -0.6644 2.6875 0.0412 -0.0000 -0.0000 0.0001
C 0.7276 2.5927 0.0441 -0.0000 -0.0000 0.0002
H -1.1626 2.9774 -0.8665 -0.0006 -0.0005 -0.0002
H 1.2686 2.7683 0.9500 0.0002 -0.0000 -0.0000
H 1.2744 2.7985 -0.8520 -0.0002 0.0000 -0.0000
23
Frequency 3297.10
H 4.9180 -1.1293 -0.0046 -0.0001 0.0001 0.0000
C 3.9620 -0.6447 0.0004 0.0001 -0.0000 -0.0000
C 1.4814 0.6014 0.0131 -0.0001 0.0017 0.0000
C 3.3473 -0.3123 -1.1947 -0.0001 -0.0001 -0.0002
C 3.3393 -0.3526 1.2019 -0.0001 -0.0001 0.0002
C 2.1050 0.2725 1.2090 0.0001 -0.0003 -0.0000
C 2.1129 0.3128 -1.1891 0.0001 -0.0003 0.0000
H 3.8239 -0.5440 -2.1269 -0.0002 0.0001 0.0005
H 3.8098 -0.6155 2.1289 -0.0002 0.0002 -0.0005
H 1.6268 0.4899 2.1453 0.0001 0.0003 0.0000
H 1.6409 0.5615 -2.1206 0.0001 0.0003 0.0000
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0001 -0.0000
Pd -0.6477 0.5324 0.0049 0.0000 -0.0001 -0.0000
P -3.1254 0.2543 -0.0079 0.0002 -0.0000 0.0000
H -3.6203 -0.5075 1.0416 0.0009 0.0008 -0.0004
H -3.6133 -0.4717 -1.0857 0.0009 0.0008 0.0004
H -4.0760 1.2818 0.0063 -0.0008 -0.0003 -0.0000
H -1.1685 2.9467 0.9549 -0.3182 0.1579 0.5903
C -0.6644 2.6875 0.0412 0.1964 -0.0958 -0.0010
C 0.7276 2.5927 0.0441 0.0008 0.0019 0.0000
H -1.1626 2.9774 -0.8665 -0.3144 0.1777 -0.5867
H 1.2686 2.7683 0.9500 -0.0249 -0.0067 -0.0434
H 1.2744 2.7985 -0.8520 -0.0252 -0.0081 0.0430
23
Frequency 3335.95
H 4.9180 -1.1293 -0.0046 0.1370 -0.0697 -0.0007
C 3.9620 -0.6447 0.0004 -0.0388 0.0197 0.0002
C 1.4814 0.6014 0.0131 0.0076 -0.0039 -0.0000
C 3.3473 -0.3123 -1.1947 0.0339 -0.0161 -0.0754
C 3.3393 -0.3526 1.2019 0.0336 -0.0187 0.0755
C 2.1050 0.2725 1.2090 0.0780 -0.0358 -0.1577
C 2.1129 0.3128 -1.1891 0.0763 -0.0408 0.1558
H 3.8239 -0.5440 -2.1269 -0.1303 0.0632 0.2590
H 3.8098 -0.6155 2.1289 -0.1294 0.0723 -0.2590
H 1.6268 0.4899 2.1453 -0.2681 0.1222 0.5257
H 1.6409 0.5615 -2.1206 -0.2626 0.1388 -0.5190
Br -0.7503 -1.9945 -0.0381 0.0000 -0.0000 -0.0000
Pd -0.6477 0.5324 0.0049 -0.0002 0.0003 0.0000
P -3.1254 0.2543 -0.0079 -0.0001 0.0001 0.0000
H -3.6203 -0.5075 1.0416 -0.0003 -0.0002 0.0001
H -3.6133 -0.4717 -1.0857 -0.0003 -0.0002 -0.0001
H -4.0760 1.2818 0.0063 -0.0006 0.0001 -0.0000
H -1.1685 2.9467 0.9549 -0.0003 0.0003 0.0004
C -0.6644 2.6875 0.0412 -0.0000 -0.0004 0.0000
C 0.7276 2.5927 0.0441 -0.0038 -0.0021 -0.0000
H -1.1626 2.9774 -0.8665 -0.0003 0.0003 -0.0004
H 1.2686 2.7683 0.9500 0.0062 0.0040 0.0094
H 1.2744 2.7985 -0.8520 0.0063 0.0043 -0.0093
23
Frequency 3336.40
H 4.9180 -1.1293 -0.0046 -0.0005 0.0002 0.0007
C 3.9620 -0.6447 0.0004 0.0002 -0.0000 -0.0018
C 1.4814 0.6014 0.0131 -0.0001 -0.0001 0.0077
C 3.3473 -0.3123 -1.1947 -0.0253 0.0117 0.0600
C 3.3393 -0.3526 1.2019 0.0246 -0.0136 0.0592
C 2.1050 0.2725 1.2090 0.0843 -0.0392 -0.1645
C 2.1129 0.3128 -1.1891 -0.0837 0.0450 -0.1647
H 3.8239 -0.5440 -2.1269 0.1017 -0.0492 -0.2037
H 3.8098 -0.6155 2.1289 -0.0994 0.0555 -0.2008
H 1.6268 0.4899 2.1453 -0.2839 0.1292 0.5539
H 1.6409 0.5615 -2.1206 0.2822 -0.1487 0.5549
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0001
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0002
P -3.1254 0.2543 -0.0079 0.0000 -0.0000 0.0000
H -3.6203 -0.5075 1.0416 -0.0000 0.0000 0.0000
H -3.6133 -0.4717 -1.0857 0.0000 -0.0000 0.0000
H -4.0760 1.2818 0.0063 0.0000 -0.0000 0.0000
H -1.1685 2.9467 0.9549 0.0018 -0.0010 -0.0036
C -0.6644 2.6875 0.0412 -0.0000 -0.0000 0.0022
C 0.7276 2.5927 0.0441 0.0000 -0.0000 0.0009
H -1.1626 2.9774 -0.8665 -0.0018 0.0012 -0.0035
H 1.2686 2.7683 0.9500 -0.0016 0.0017 -0.0015
H 1.2744 2.7985 -0.8520 0.0015 -0.0017 -0.0015
23
Frequency 3355.40
H 4.9180 -1.1293 -0.0046 0.5780 -0.2930 -0.0030
C 3.9620 -0.6447 0.0004 -0.1698 0.0860 0.0009
C 1.4814 0.6014 0.0131 -0.0040 0.0015 0.0000
C 3.3473 -0.3123 -1.1947 0.0606 -0.0297 -0.1023
C 3.3393 -0.3526 1.2019 0.0599 -0.0331 0.1017
C 2.1050 0.2725 1.2090 -0.0410 0.0191 0.0751
C 2.1129 0.3128 -1.1891 -0.0405 0.0216 -0.0747
H 3.8239 -0.5440 -2.1269 -0.1846 0.0899 0.3541
H 3.8098 -0.6155 2.1289 -0.1823 0.1018 -0.3521
H 1.6268 0.4899 2.1453 0.1271 -0.0582 -0.2457
H 1.6409 0.5615 -2.1206 0.1255 -0.0664 0.2445
Br -0.7503 -1.9945 -0.0381 -0.0000 0.0001 0.0000
Pd -0.6477 0.5324 0.0049 0.0001 -0.0002 -0.0000
P -3.1254 0.2543 -0.0079 -0.0000 -0.0001 -0.0000
H -3.6203 -0.5075 1.0416 0.0002 0.0001 -0.0001
H -3.6133 -0.4717 -1.0857 0.0002 0.0001 0.0001
H -4.0760 1.2818 0.0063 0.0004 -0.0000 0.0000
H -1.1685 2.9467 0.9549 0.0017 -0.0011 -0.0031
C -0.6644 2.6875 0.0412 -0.0018 0.0010 0.0000
C 0.7276 2.5927 0.0441 0.0156 0.0058 0.0001
H -1.1626 2.9774 -0.8665 0.0017 -0.0012 0.0031
H 1.2686 2.7683 0.9500 -0.0255 -0.0091 -0.0432
H 1.2744 2.7985 -0.8520 -0.0258 -0.0105 0.0427
23
Frequency 3362.89
H 4.9180 -1.1293 -0.0046 0.0503 -0.0256 -0.0003
C 3.9620 -0.6447 0.0004 -0.0153 0.0076 0.0001
C 1.4814 0.6014 0.0131 -0.0014 0.0014 0.0000
C 3.3473 -0.3123 -1.1947 0.0033 -0.0015 -0.0044
C 3.3393 -0.3526 1.2019 0.0032 -0.0016 0.0044
C 2.1050 0.2725 1.2090 -0.0035 0.0029 0.0086
C 2.1129 0.3128 -1.1891 -0.0034 0.0032 -0.0085
H 3.8239 -0.5440 -2.1269 -0.0083 0.0040 0.0156
H 3.8098 -0.6155 2.1289 -0.0081 0.0045 -0.0155
H 1.6268 0.4899 2.1453 0.0128 -0.0063 -0.0251
H 1.6409 0.5615 -2.1206 0.0127 -0.0072 0.0250
Br -0.7503 -1.9945 -0.0381 0.0000 -0.0001 -0.0000
Pd -0.6477 0.5324 0.0049 0.0001 0.0005 0.0000
P -3.1254 0.2543 -0.0079 0.0001 0.0002 0.0000
H -3.6203 -0.5075 1.0416 -0.0000 -0.0001 0.0000
H -3.6133 -0.4717 -1.0857 -0.0000 -0.0001 -0.0000
H -4.0760 1.2818 0.0063 0.0000 -0.0002 -0.0000
H -1.1685 2.9467 0.9549 -0.0210 0.0113 0.0393
C -0.6644 2.6875 0.0412 0.0274 -0.0086 -0.0001
C 0.7276 2.5927 0.0441 -0.2145 -0.0665 -0.0018
H -1.1626 2.9774 -0.8665 -0.0207 0.0126 -0.0389
H 1.2686 2.7683 0.9500 0.3410 0.1002 0.5864
H 1.2744 2.7985 -0.8520 0.3448 0.1198 -0.5806
23
Frequency 3365.75
H 4.9180 -1.1293 -0.0046 0.0001 0.0001 -0.0063
C 3.9620 -0.6447 0.0004 -0.0001 -0.0002 0.0138
C 1.4814 0.6014 0.0131 -0.0000 -0.0001 0.0055
C 3.3473 -0.3123 -1.1947 0.0884 -0.0430 -0.1666
C 3.3393 -0.3526 1.2019 -0.0873 0.0486 -0.1657
C 2.1050 0.2725 1.2090 0.0378 -0.0178 -0.0597
C 2.1129 0.3128 -1.1891 -0.0374 0.0198 -0.0593
H 3.8239 -0.5440 -2.1269 -0.2839 0.1382 0.5528
H 3.8098 -0.6155 2.1289 0.2803 -0.1568 0.5497
H 1.6268 0.4899 2.1453 -0.1050 0.0480 0.1985
H 1.6409 0.5615 -2.1206 0.1037 -0.0547 0.1975
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0000 0.0001
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0001
P -3.1254 0.2543 -0.0079 0.0000 0.0000 0.0000
H -3.6203 -0.5075 1.0416 -0.0000 -0.0000 0.0000
H -3.6133 -0.4717 -1.0857 0.0000 0.0000 0.0000
H -4.0760 1.2818 0.0063 -0.0000 -0.0000 0.0000
H -1.1685 2.9467 0.9549 0.0032 -0.0016 -0.0057
C -0.6644 2.6875 0.0412 -0.0000 -0.0001 0.0034
C 0.7276 2.5927 0.0441 0.0000 0.0000 -0.0010
H -1.1626 2.9774 -0.8665 -0.0031 0.0018 -0.0057
H 1.2686 2.7683 0.9500 0.0007 0.0010 0.0016
H 1.2744 2.7985 -0.8520 -0.0007 -0.0010 0.0016
23
Frequency 3378.18
H 4.9180 -1.1293 -0.0046 -0.0000 0.0000 -0.0000
C 3.9620 -0.6447 0.0004 0.0000 0.0000 -0.0002
C 1.4814 0.6014 0.0131 0.0000 0.0000 -0.0005
C 3.3473 -0.3123 -1.1947 0.0011 -0.0005 -0.0012
C 3.3393 -0.3526 1.2019 -0.0011 0.0005 -0.0012
C 2.1050 0.2725 1.2090 0.0011 -0.0007 -0.0016
C 2.1129 0.3128 -1.1891 -0.0011 0.0007 -0.0015
H 3.8239 -0.5440 -2.1269 -0.0024 0.0012 0.0046
H 3.8098 -0.6155 2.1289 0.0024 -0.0013 0.0046
H 1.6268 0.4899 2.1453 -0.0025 0.0013 0.0052
H 1.6409 0.5615 -2.1206 0.0025 -0.0015 0.0052
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0000
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0004
P -3.1254 0.2543 -0.0079 -0.0000 -0.0000 0.0004
H -3.6203 -0.5075 1.0416 -0.0007 -0.0003 -0.0001
H -3.6133 -0.4717 -1.0857 0.0007 0.0003 -0.0001
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0001
H -1.1685 2.9467 0.9549 -0.3146 0.1613 0.5552
C -0.6644 2.6875 0.0412 0.0010 0.0054 -0.3184
C 0.7276 2.5927 0.0441 -0.0002 -0.0010 0.0599
H -1.1626 2.9774 -0.8665 0.3110 -0.1799 0.5515
H 1.2686 2.7683 0.9500 -0.0615 -0.0180 -0.1056
H 1.2744 2.7985 -0.8520 0.0621 0.0215 -0.1044
23
Frequency 3382.18
H 4.9180 -1.1293 -0.0046 0.6120 -0.3104 -0.0032
C 3.9620 -0.6447 0.0004 -0.1907 0.0967 0.0010
C 1.4814 0.6014 0.0131 0.0032 -0.0014 -0.0000
C 3.3473 -0.3123 -1.1947 -0.0581 0.0281 0.1267
C 3.3393 -0.3526 1.2019 -0.0572 0.0323 -0.1261
C 2.1050 0.2725 1.2090 0.0241 -0.0114 -0.0359
C 2.1129 0.3128 -1.1891 0.0239 -0.0126 0.0356
H 3.8239 -0.5440 -2.1269 0.1974 -0.0960 -0.3925
H 3.8098 -0.6155 2.1289 0.1948 -0.1092 0.3903
H 1.6268 0.4899 2.1453 -0.0619 0.0286 0.1158
H 1.6409 0.5615 -2.1206 -0.0612 0.0325 -0.1152
Br -0.7503 -1.9945 -0.0381 -0.0000 -0.0001 -0.0000
Pd -0.6477 0.5324 0.0049 -0.0000 0.0002 0.0000
P -3.1254 0.2543 -0.0079 0.0001 0.0000 0.0000
H -3.6203 -0.5075 1.0416 -0.0003 -0.0001 0.0001
H -3.6133 -0.4717 -1.0857 -0.0003 -0.0001 -0.0001
H -4.0760 1.2818 0.0063 -0.0005 0.0001 -0.0000
H -1.1685 2.9467 0.9549 0.0001 0.0000 -0.0003
C -0.6644 2.6875 0.0412 -0.0006 -0.0001 -0.0000
C 0.7276 2.5927 0.0441 0.0038 0.0004 0.0000
H -1.1626 2.9774 -0.8665 0.0001 0.0000 0.0003
H 1.2686 2.7683 0.9500 -0.0054 -0.0008 -0.0096
H 1.2744 2.7985 -0.8520 -0.0055 -0.0011 0.0095
23
Frequency 3453.64
H 4.9180 -1.1293 -0.0046 -0.0000 -0.0000 0.0001
C 3.9620 -0.6447 0.0004 -0.0000 -0.0000 0.0019
C 1.4814 0.6014 0.0131 -0.0000 -0.0000 0.0020
C 3.3473 -0.3123 -1.1947 -0.0021 0.0007 -0.0005
C 3.3393 -0.3526 1.2019 0.0021 -0.0007 -0.0005
C 2.1050 0.2725 1.2090 -0.0013 0.0016 -0.0010
C 2.1129 0.3128 -1.1891 0.0013 -0.0016 -0.0010
H 3.8239 -0.5440 -2.1269 0.0005 -0.0004 -0.0012
H 3.8098 -0.6155 2.1289 -0.0005 0.0004 -0.0012
H 1.6268 0.4899 2.1453 -0.0012 -0.0006 0.0023
H 1.6409 0.5615 -2.1206 0.0012 0.0005 0.0023
Br -0.7503 -1.9945 -0.0381 0.0000 0.0000 -0.0000
Pd -0.6477 0.5324 0.0049 0.0000 0.0000 -0.0001
P -3.1254 0.2543 -0.0079 -0.0000 -0.0000 0.0000
H -3.6203 -0.5075 1.0416 -0.0001 -0.0000 -0.0000
H -3.6133 -0.4717 -1.0857 0.0001 0.0000 -0.0000
H -4.0760 1.2818 0.0063 0.0000 0.0000 -0.0000
H -1.1685 2.9467 0.9549 -0.0618 0.0292 0.1030
C -0.6644 2.6875 0.0412 0.0002 0.0010 -0.0591
C 0.7276 2.5927 0.0441 0.0010 0.0054 -0.3212
H -1.1626 2.9774 -0.8665 0.0612 -0.0326 0.1023
H 1.2686 2.7683 0.9500 0.3396 0.0983 0.5545
H 1.2744 2.7985 -0.8520 -0.3431 -0.1168 0.5486
