Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:5.7711,-.2197,2.1473;7.3104,-1.7187,1.9712;6.742,-.5304,.2643;-2.4239,2.6821,-.2803;.8301,-.8784,-1.7323;-2.1391,4.4708,-1.4156;5.4093,-2.1254,1.0569;-3.7535,3.0477,-2.0693;-4.1584,-.9735,.5664;-2.3051,.311,-.3031;-2.9297,-.9124,.0171;-4.267,1.4301,.5816;-4.8003,.1305,.8357;-3.0338,1.4801,-.0066;-1.0174,.3017,-.8769;-1.0058,-2.1375,-.8268;-2.2531,-2.1188,-.2625;-.4003,-.8898,-1.1269;-6.1486,-.0378,1.4805;-5.0353,2.6702,.9247;-.3049,-3.4246,-1.1388;-6.037,-.1055,3.003;1.9303,-1.1647,-.9893;3.0862,-1.4822,-1.6939;1.9425,-1.149,.3999;-2.8665,3.3742,-1.3413;4.2521,-1.7776,-1.0134;3.1135,-1.4505,1.0791;4.2589,-1.7626,.3721;-2.4589,5.3598,-2.4792;6.2877,-1.1568,1.3508;-.5089,1.225,-1.1207;-2.7627,-3.0428,-.0201;-6.8286,.7636,1.1862;-6.5773,-.9692,1.1105;-4.3829,3.5318,1.0541;-5.7557,2.9145,.1416;-5.5883,2.5514,1.8546;-.9721,-4.2701,-.9825;.0381,-3.4544,-2.1732;.5711,-3.5747,-.5056;-5.3966,-.9352,3.3;-5.6112,.8071,3.423;-7.0156,-.2548,3.4591;3.064,-1.4976,-2.7753;1.0514,-.9013,.9609;5.1473,-2.0392,-1.5609;3.1237,-1.4521,2.1608;-2.3377,4.8825,-3.4514;-1.7612,6.1874,-2.3915;-3.4793,5.7333,-2.395; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1739 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 226 Dim 1241 ENuc 3014.8532656438 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.575e-06 Time for diagonalization 0.347 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.330 sec Total time needed 0.686 sec 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:5.7711,-.2197,2.1473;7.3104,-1.7187,1.9712;6.742,-.5304,.2643;-2.4239,2.6821,-.2803;.8301,-.8784,-1.7323;-2.1391,4.4708,-1.4156;5.4093,-2.1254,1.0569;-3.7535,3.0477,-2.0693;-4.1584,-.9735,.5664;-2.3051,.311,-.3031;-2.9297,-.9124,.0171;-4.267,1.4301,.5816;-4.8003,.1305,.8357;-3.0338,1.4801,-.0066;-1.0174,.3017,-.8769;-1.0058,-2.1375,-.8268;-2.2531,-2.1188,-.2625;-.4003,-.8898,-1.1269;-6.1486,-.0378,1.4805;-5.0353,2.6702,.9247;-.3049,-3.4246,-1.1388;-6.037,-.1055,3.003;1.9303,-1.1647,-.9893;3.0862,-1.4822,-1.6939;1.9425,-1.149,.3999;-2.8665,3.3742,-1.3413;4.2521,-1.7776,-1.0134;3.1135,-1.4505,1.0791;4.2589,-1.7626,.3721;-2.4589,5.3598,-2.4792;6.2877,-1.1568,1.3508;-.5089,1.225,-1.1207;-2.7627,-3.0428,-.0201;-6.8286,.7636,1.1862;-6.5773,-.9692,1.1105;-4.3829,3.5318,1.0541;-5.7557,2.9145,.1416;-5.5883,2.5514,1.8546;-.9721,-4.2701,-.9825;.0381,-3.4544,-2.1732;.5711,-3.5747,-.5056;-5.3966,-.9352,3.3;-5.6112,.8071,3.423;-7.0156,-.2548,3.4591;3.064,-1.4976,-2.7753;1.0514,-.9013,.9609;5.1473,-2.0392,-1.5609;3.1237,-1.4521,2.1608;-2.3377,4.8825,-3.4514;-1.7612,6.1874,-2.3915;-3.4793,5.7333,-2.395; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:5.7711,-.2197,2.1473;7.3104,-1.7187,1.9712;6.742,-.5304,.2643;-2.4239,2.6821,-.2803;.8301,-.8784,-1.7323;-2.1391,4.4708,-1.4156;5.4093,-2.1254,1.0569;-3.7535,3.0477,-2.0693;-4.1584,-.9735,.5664;-2.3051,.311,-.3031;-2.9297,-.9124,.0171;-4.267,1.4301,.5816;-4.8003,.1305,.8357;-3.0338,1.4801,-.0066;-1.0174,.3017,-.8769;-1.0058,-2.1375,-.8268;-2.2531,-2.1188,-.2625;-.4003,-.8898,-1.1269;-6.1486,-.0378,1.4805;-5.0353,2.6702,.9247;-.3049,-3.4246,-1.1388;-6.037,-.1055,3.003;1.9303,-1.1647,-.9893;3.0862,-1.4822,-1.6939;1.9425,-1.149,.3999;-2.8665,3.3742,-1.3413;4.2521,-1.7776,-1.0134;3.1135,-1.4505,1.0791;4.2589,-1.7626,.3721;-2.4589,5.3598,-2.4792;6.2877,-1.1568,1.3508;-.5089,1.225,-1.1207;-2.7627,-3.0428,-.0201;-6.8286,.7636,1.1862;-6.5773,-.9692,1.1105;-4.3829,3.5318,1.0541;-5.7557,2.9145,.1416;-5.5883,2.5514,1.8546;-.9721,-4.2701,-.9825;.0381,-3.4544,-2.1732;.5711,-3.5747,-.5056;-5.3966,-.9352,3.3;-5.6112,.8071,3.423;-7.0156,-.2548,3.4591;3.064,-1.4976,-2.7753;1.0514,-.9013,.9609;5.1473,-2.0392,-1.5609;3.1237,-1.4521,2.1608;-2.3377,4.8825,-3.4514;-1.7612,6.1874,-2.3915;-3.4793,5.7333,-2.395; 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15.9572 16.0351 16.1762 16.2526 16.3143 16.4369 16.5073 16.5868 16.7087 16.8217 17.0901 17.1526 17.2023 17.4042 17.5020 17.8019 17.9106 18.0000 18.1036 18.1921 18.3057 18.4170 18.4520 18.8236 18.8762 18.9362 19.0388 19.0687 19.2087 19.5629 19.6079 19.6549 19.7339 19.8684 19.9436 20.1065 20.2842 20.3106 20.4248 20.5848 20.7658 20.8610 20.9545 21.1235 21.1687 21.3487 21.4636 21.5583 21.7516 21.7879 21.8675 21.9825 22.0990 22.2475 22.4862 22.6116 22.6423 22.8154 22.8509 23.0784 23.1790 23.3212 23.3908 23.5684 23.6131 23.7270 23.8835 23.9711 24.0536 24.1455 24.2863 24.4771 24.5500 24.6545 24.7074 24.7692 24.8395 25.0009 25.1836 25.3395 25.4921 25.5352 25.8311 25.9250 25.9977 26.1059 26.1807 26.2429 26.3337 26.5058 26.6834 26.7792 26.9406 26.9826 27.0292 27.2922 27.4871 27.5615 27.7334 27.7742 27.8757 27.9117 28.0111 28.3010 28.3196 28.3831 28.4042 28.6749 28.8090 28.8957 29.0235 29.1534 29.2034 29.2650 29.5260 29.7006 29.7652 29.7967 29.8730 29.9024 30.1915 30.3147 30.3431 30.5489 30.7111 30.8748 31.0561 31.0826 31.3189 31.4265 31.5586 31.6327 31.7436 32.0232 32.0471 32.2607 32.3572 32.5789 32.7540 32.7925 32.9112 33.0949 33.1031 33.2357 33.3656 33.4812 33.6069 33.7305 33.8613 34.0577 34.2762 34.4252 34.5896 34.6861 34.7878 34.8962 35.0920 35.3125 35.5174 35.5962 35.6420 35.7871 35.9257 36.2616 36.4244 36.4526 36.7887 36.8210 37.0198 37.1166 37.3533 37.4635 37.5581 37.7623 37.8997 38.0771 38.2785 38.2928 38.4091 38.4986 38.8227 38.9134 39.1175 39.2406 39.2509 39.5857 39.7249 39.8428 39.9316 40.1798 40.3189 40.4981 40.5955 40.7585 40.9206 41.0528 41.1109 41.2420 41.2775 41.4104 41.7305 41.8186 42.1872 42.3412 42.3831 42.4515 42.4927 42.6068 42.7426 42.7945 42.9879 43.0674 43.2285 43.2643 43.4116 43.4939 43.6769 43.7139 43.8712 44.0812 44.1798 44.3119 44.3750 44.4924 44.6801 44.8730 44.9911 45.0490 45.2444 45.3414 45.3546 45.5290 45.6888 45.7253 45.9441 46.0370 46.1383 46.2884 46.5458 46.5680 46.8438 47.0251 47.0887 47.3313 47.4125 47.5592 47.6485 47.7827 48.0390 48.1840 48.3798 48.5452 48.7472 48.8175 48.9119 49.1600 49.4350 49.4698 49.8139 50.1097 50.1205 50.2728 50.4892 50.5896 50.8355 51.0478 51.3582 51.4661 51.7510 51.9049 52.1410 52.3684 52.6946 52.8539 53.1949 53.3397 53.5247 54.1401 54.3940 54.6571 54.8066 54.9052 54.9830 55.1250 55.3136 55.4048 55.6674 55.7178 55.9252 56.0457 56.4207 56.5849 56.6059 56.7709 57.0013 57.0539 57.3448 57.5452 57.7508 57.8113 57.9727 58.2864 58.3670 58.5938 58.9975 59.1773 59.4110 59.6107 59.8936 60.0271 60.2008 60.3190 60.5464 60.6212 60.8672 61.1617 61.1957 61.4405 61.7255 61.8675 62.0817 62.2333 62.4508 62.6905 62.9411 62.9886 63.3998 63.4746 63.8511 64.0239 64.4584 64.5180 64.8242 65.1537 65.3035 65.4282 65.6176 65.6948 65.8559 65.9456 66.1376 66.3335 66.5540 66.7712 66.9347 67.1937 67.3418 67.5124 67.6998 67.8180 68.0158 68.4175 68.6522 68.7822 68.9222 69.0984 69.4275 69.6596 70.1808 70.2928 70.3067 70.6087 70.7957 71.0270 71.3499 71.5234 71.7017 71.7908 71.9643 72.1558 72.3207 72.5116 72.5617 72.6983 73.0495 73.2425 73.3917 73.7746 74.0846 74.2844 74.6516 74.7160 74.8509 74.9889 75.2689 75.5571 75.6554 75.7955 75.9497 76.1062 76.4117 76.5520 76.6725 76.9574 77.3001 77.3843 77.5576 77.6990 77.7537 77.7829 78.0609 78.1170 78.2107 78.3697 78.4879 78.6272 78.7034 78.8417 78.9879 79.0947 79.2972 79.3543 79.4848 79.5371 79.7064 79.8148 80.0735 80.1226 80.2256 80.3279 80.5015 80.5936 80.8140 80.9983 81.1693 81.2121 81.4237 81.5459 81.7087 81.7677 81.9297 82.0057 82.0957 82.1423 82.2626 82.5202 82.6228 82.6659 82.8132 82.8411 82.9136 83.1616 83.1957 83.3215 83.4453 83.6255 83.7461 83.9021 84.2160 84.3938 84.5067 84.5675 84.7922 84.8789 84.9977 85.0693 85.2133 85.2542 85.4045 85.5650 85.6810 85.6867 85.8150 85.9117 86.0612 86.1066 86.2320 86.3645 86.4415 86.5940 86.7654 86.8583 87.0291 87.1218 87.1972 87.3156 87.4363 87.6724 87.8655 87.8840 88.0505 88.0679 88.2791 88.3519 88.5600 88.5924 88.6500 88.8325 88.9537 89.0283 89.2233 89.3791 89.4401 89.5144 89.6980 89.7840 89.8579 89.9369 90.0508 90.2866 90.3886 90.4927 90.6770 90.8426 90.9623 90.9980 91.1022 91.2588 91.3724 91.5197 91.5649 91.6911 91.7279 91.8830 92.0203 92.0638 92.1459 92.3966 92.4254 92.5931 92.7105 92.7617 92.9603 93.0892 93.3144 93.5701 93.5905 93.7219 93.8875 93.9764 94.0616 94.3338 94.3855 94.6340 94.7993 94.9934 95.0989 95.2373 95.3075 95.6273 95.7830 95.8065 95.8932 96.0213 96.1646 96.2527 96.4213 96.5947 96.6991 96.9123 97.0047 97.1022 97.2154 97.4186 97.5447 97.6105 97.7098 97.9384 98.0989 98.3426 98.3712 98.4283 98.5233 98.6797 98.6906 98.8805 98.9887 99.1870 99.3514 99.4565 99.6124 99.6945 99.9525 100.0038 100.1741 100.3668 100.4330 100.6774 100.7657 100.9443 101.0248 101.1544 101.2182 101.4375 101.7225 101.8615 101.9918 102.0783 102.3824 102.5248 102.7300 102.7445 102.9059 103.0222 103.1316 103.3419 103.6216 103.6984 103.9626 104.2059 104.3790 104.4853 104.9413 105.0357 105.2034 105.2766 105.3868 105.4252 105.5739 105.7466 105.7599 106.0107 106.0993 106.2019 106.2638 106.3710 106.4854 106.6698 106.8024 107.1166 107.2323 107.4698 107.5863 107.6799 107.7930 108.0557 108.2030 108.2200 108.6004 108.7084 108.8589 109.0019 109.1455 109.1621 109.3364 109.4523 109.5513 109.5754 109.6159 109.9379 110.2475 110.2631 110.3647 110.7353 110.7390 110.8729 111.0383 111.2149 111.2320 111.4353 111.4934 111.7963 111.8909 111.9527 112.0867 112.1442 112.4139 112.6955 112.8077 112.9340 113.1335 113.2615 113.4175 113.4363 113.5961 113.8148 113.8991 114.0140 114.2463 114.3326 114.5556 114.6906 114.7253 115.0354 115.1233 115.2354 115.4769 115.5474 115.7919 115.8633 115.8836 116.0056 116.2189 116.3835 116.6026 116.8299 116.9536 117.1035 117.2991 117.4280 117.5664 117.8049 118.0254 118.0892 118.1955 118.3929 118.5430 118.7339 118.8570 119.0982 119.3666 119.4137 119.5049 119.7180 119.8577 119.9748 120.1050 120.2480 120.5176 120.8588 121.0822 121.1224 121.2769 121.6884 121.8716 122.1901 122.3430 122.4749 122.7690 123.0198 123.1426 123.2614 123.7127 124.2051 124.4418 124.5284 124.5578 124.7951 125.1135 125.3418 125.3781 125.4559 125.7275 125.9409 126.0685 126.4044 126.5644 126.7305 127.2697 127.6086 127.8909 128.1980 128.2869 128.6551 129.0586 129.2270 129.6508 129.7501 129.8575 130.0216 130.2753 130.6971 130.9628 131.1533 131.3900 131.5864 131.6284 132.0511 132.1406 132.4719 132.5703 132.9152 133.0490 133.4699 133.7034 134.0943 134.2064 134.3942 134.5173 134.7669 134.8802 135.2787 135.7311 135.9708 136.2351 136.4051 136.6854 136.8609 137.2093 137.6310 137.7372 137.9680 138.1817 138.2917 138.3549 138.4846 138.8666 139.0623 139.3390 139.8708 140.2091 140.7792 140.9080 141.0382 141.1144 141.5746 141.9904 142.1462 142.2395 142.5339 142.8242 142.9095 143.0229 143.5044 143.5434 143.6858 144.3204 144.4861 144.9677 145.0552 145.2105 145.7326 145.9174 146.0582 146.2017 146.5928 146.6334 146.8394 147.1295 147.2651 147.4056 147.5918 147.8846 147.9967 148.0514 148.3771 148.5578 148.6556 148.7459 149.1148 149.2870 149.4200 149.8171 149.8748 150.0643 150.1719 150.3905 150.7078 150.8078 151.1269 151.2283 151.4044 151.5545 151.9135 152.1991 152.5826 153.0128 153.2899 153.5365 153.7001 153.8904 153.9233 154.2255 154.4157 154.7880 154.8270 155.1963 155.3809 155.6210 156.0551 156.4718 156.8331 157.0253 157.1988 157.4741 157.6687 158.0768 158.4797 158.8215 159.0027 159.3678 159.6158 160.3890 161.0518 161.1448 162.2185 162.5074 163.6964 164.1684 164.2041 165.3447 166.0941 166.2386 167.2446 167.5758 168.5336 168.7975 169.9950 170.5248 170.9416 171.9036 173.1417 173.5222 175.5040 176.8339 178.1995 178.3196 178.4552 178.9768 179.7481 180.4022 182.2348 182.5602 183.4511 184.1832 185.3305 185.5713 185.8582 186.1870 186.7964 187.3177 187.9486 188.3941 188.5176 188.5875 188.6633 188.7811 188.8434 188.9812 189.2042 189.7646 190.8460 191.3047 191.6043 191.9027 192.5623 192.8674 192.9586 194.5594 194.9477 195.0901 195.2122 195.7377 196.6230 197.2786 197.3752 198.9597 200.3439 200.8674 201.1281 204.7731 205.1216 206.5551 206.8113 207.5075 207.7269 207.8017 209.7778 209.8191 210.3819 228.2544 228.4773 228.5836 232.4662 232.6683 235.1672 239.1268 241.1969 242.0672 243.8960 245.2139 246.9124 247.0774 249.4982 250.2152 619.1626 620.2388 629.3830 630.1932 631.7919 632.1644 633.0748 633.6020 634.6252 635.6504 636.9976 637.8965 638.4923 640.0652 642.2375 642.8539 646.1626 647.2911 648.1525 649.4622 655.8510 656.8974 895.4817 1197.9527 1205.4916 1208.4394 1211.7852 1216.7913 1555.6410 1555.9861 1560.1113 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.170270 -0.156695 -0.170968 -0.307611 -0.296572 -0.264048 -0.296179 -0.351846 -0.290475 -0.046657 0.095631 0.019410 0.199231 0.224638 -0.085942 0.010759 -0.183246 0.098478 -0.166305 -0.292997 -0.210862 -0.256728 0.213368 -0.183346 -0.144162 0.479204 -0.097445 -0.134144 0.165016 -0.127089 0.575349 0.134351 0.103797 0.077632 0.088245 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6 30 7 25 8 10 8 12 9 10 9 13 9 14 10 16 11 12 11 13 11 19 12 18 14 17 14 31 15 16 15 17 15 20 16 32 18 21 18 33 18 34 19 35 19 36 19 37 20 38 20 39 20 40 21 41 21 42 21 43 22 23 22 24 23 26 23 44 24 27 24 45 26 28 26 46 27 28 27 47 29 48 29 49 29 50 -0.024900884 -1581.026886095411 -61.51044 60.62060 -0.88984 7.96423 -7.12552 0.83871 -2.82573 2.59838 -0.22734 1.24376 3.16139