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:5.4569,-1.5703,-2.5477;7.3233,-.7049,-1.9053;6.4885,-2.3896,-.8577;-2.7758,2.0057,1.8862;.6642,-1.6432,1.4261;-1.855,3.7949,2.6065;5.5867,-.3615,-.6844;-2.2235,3.6094,.3953;-4.1348,-.59,-1.0298;-2.4448,.0571,.571;-2.9512,-.8069,-.4208;-4.4534,1.3888,.3003;-4.8548,.4424,-.6952;-3.2445,1.1726,.8966;-1.2041,-.2315,1.1726;-.9897,-2.2285,-.2106;-2.1973,-1.9405,-.7902;-.5112,-1.3428,.7864;-6.1679,.63,-1.4089;-5.3166,2.5641,.6428;-.2026,-3.446,-.5878;-6.4527,-.4037,-2.4843;1.8443,-1.3029,.8483;1.9481,-.5734,-.3297;2.9934,-1.7195,1.513;-2.2741,3.1923,1.5119;3.2021,-.2806,-.846;4.2402,-1.4179,.9992;4.3383,-.705,-.1847;-1.2769,5.0828,2.4273;6.1951,-1.2479,-1.4849;-.8015,.4025,1.9513;-2.6123,-2.589,-1.5514;-6.9758,.6194,-.6689;-6.1938,1.6356,-1.8416;-5.0948,2.9621,1.631;-5.1811,3.3722,-.0787;-6.3722,2.2974,.6386;-.7492,-4.047,-1.3119;.76,-3.1881,-1.0326;.0035,-4.0723,.2807;-5.6886,-.3935,-3.2595;-6.4823,-1.4103,-2.0717;-7.4155,-.1987,-2.9521;1.0658,-.2267,-.8509;2.902,-2.278,2.4349;3.287,.2922,-1.7596;5.1319,-1.7295,1.5258;-.3948,5.0407,1.7888;-.9907,5.4177,3.4198;-1.9903,5.7858,1.9974; 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 3028.8299802382 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 4.415e-06 Time for diagonalization 0.355 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.338 sec Total time needed 0.702 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:5.4569,-1.5703,-2.5477;7.3233,-.7049,-1.9053;6.4885,-2.3896,-.8577;-2.7758,2.0057,1.8862;.6642,-1.6432,1.4261;-1.855,3.7949,2.6065;5.5867,-.3615,-.6844;-2.2235,3.6094,.3953;-4.1348,-.59,-1.0298;-2.4448,.0571,.571;-2.9512,-.8069,-.4208;-4.4534,1.3888,.3003;-4.8548,.4424,-.6952;-3.2445,1.1726,.8966;-1.2041,-.2315,1.1726;-.9897,-2.2285,-.2106;-2.1973,-1.9405,-.7902;-.5112,-1.3428,.7864;-6.1679,.63,-1.4089;-5.3166,2.5641,.6428;-.2026,-3.446,-.5878;-6.4527,-.4037,-2.4843;1.8443,-1.3029,.8483;1.9481,-.5734,-.3297;2.9934,-1.7195,1.513;-2.2741,3.1923,1.5119;3.2021,-.2806,-.846;4.2402,-1.4179,.9992;4.3383,-.705,-.1847;-1.2769,5.0828,2.4273;6.1951,-1.2479,-1.4849;-.8015,.4025,1.9513;-2.6123,-2.589,-1.5514;-6.9758,.6194,-.6689;-6.1938,1.6356,-1.8416;-5.0948,2.9621,1.631;-5.1811,3.3722,-.0787;-6.3722,2.2974,.6386;-.7492,-4.047,-1.3119;.76,-3.1881,-1.0326;.0035,-4.0722,.2807;-5.6886,-.3935,-3.2595;-6.4823,-1.4103,-2.0717;-7.4155,-.1987,-2.9521;1.0658,-.2267,-.8509;2.902,-2.278,2.4349;3.287,.2922,-1.7596;5.1319,-1.7295,1.5258;-.3948,5.0407,1.7888;-.9907,5.4177,3.4198;-1.9903,5.7858,1.9974; 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:5.4569,-1.5703,-2.5477;7.3233,-.7049,-1.9053;6.4885,-2.3896,-.8577;-2.7758,2.0057,1.8862;.6642,-1.6432,1.4261;-1.855,3.7949,2.6065;5.5867,-.3615,-.6844;-2.2235,3.6094,.3953;-4.1348,-.59,-1.0298;-2.4448,.0571,.571;-2.9512,-.8069,-.4208;-4.4534,1.3888,.3003;-4.8548,.4424,-.6952;-3.2445,1.1726,.8966;-1.2041,-.2315,1.1726;-.9897,-2.2285,-.2106;-2.1973,-1.9405,-.7902;-.5112,-1.3428,.7864;-6.1679,.63,-1.4089;-5.3166,2.5641,.6428;-.2026,-3.446,-.5878;-6.4527,-.4037,-2.4843;1.8443,-1.3029,.8483;1.9481,-.5734,-.3297;2.9934,-1.7195,1.513;-2.2741,3.1923,1.5119;3.2021,-.2806,-.846;4.2402,-1.4179,.9992;4.3383,-.705,-.1847;-1.2769,5.0828,2.4273;6.1951,-1.2479,-1.4849;-.8015,.4025,1.9513;-2.6123,-2.589,-1.5514;-6.9758,.6194,-.6689;-6.1938,1.6356,-1.8416;-5.0948,2.9621,1.631;-5.1811,3.3722,-.0787;-6.3722,2.2974,.6386;-.7492,-4.047,-1.3119;.76,-3.1881,-1.0326;.0035,-4.0723,.2807;-5.6886,-.3935,-3.2595;-6.4823,-1.4103,-2.0717;-7.4155,-.1987,-2.9521;1.0658,-.2267,-.8509;2.902,-2.278,2.4349;3.287,.2922,-1.7596;5.1319,-1.7295,1.5258;-.3948,5.0407,1.7888;-.9907,5.4177,3.4198;-1.9903,5.7858,1.9974; -1581.00306648 3028.82998024 -4609.83304672 -8186.43739752 3576.60435080 -3155.84323891 1574.84017243 2.00391335 113.000117969686 113.000117969686 226.000235939373 -144.865554761748 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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15.9160 16.0480 16.1012 16.2648 16.3017 16.4564 16.4890 16.5813 16.6833 16.7919 17.0069 17.1643 17.2510 17.4634 17.6243 17.6772 17.8635 17.9773 18.1557 18.2691 18.3984 18.5151 18.5428 18.6720 18.8616 18.9745 19.1048 19.1160 19.2592 19.4585 19.6282 19.7136 19.7482 19.9267 19.9633 20.0848 20.1909 20.2720 20.4223 20.5164 20.6520 20.8017 20.8792 20.9212 21.2767 21.4304 21.5013 21.5850 21.6130 21.7408 21.7911 22.0728 22.2867 22.4089 22.5178 22.5701 22.7417 22.7806 22.9239 23.0495 23.1163 23.3617 23.4416 23.6173 23.7806 23.8250 23.8694 23.9539 23.9919 24.2167 24.2333 24.4104 24.5222 24.5408 24.6650 24.8121 24.8756 25.0773 25.2822 25.3202 25.4143 25.5174 25.7819 25.8761 25.9978 26.0892 26.0942 26.1704 26.3828 26.4459 26.6768 26.8407 26.9340 26.9977 27.1137 27.2922 27.4809 27.5314 27.6772 27.7686 27.7993 27.9709 28.0106 28.2184 28.3582 28.4418 28.5017 28.6123 28.7601 28.8466 28.9684 29.0969 29.2186 29.3220 29.4491 29.5608 29.6979 29.7631 29.8597 30.0533 30.1180 30.1983 30.4429 30.4687 30.6039 30.9786 31.0811 31.1851 31.2757 31.3534 31.5437 31.7288 31.8126 31.8652 31.9563 32.1513 32.2171 32.3687 32.5142 32.6148 32.8161 32.8671 33.0400 33.0685 33.2835 33.4262 33.5746 33.8331 33.9369 34.2026 34.2961 34.6127 34.6379 34.7445 34.8112 34.8948 35.0961 35.1997 35.3967 35.7697 35.7946 36.0110 36.0467 36.1392 36.4743 36.5083 36.7344 36.9975 37.0236 37.1259 37.1543 37.3901 37.6962 37.7281 37.8398 38.0456 38.1422 38.2984 38.3456 38.5641 38.7351 38.8703 39.3506 39.4120 39.5774 39.6741 39.7454 39.8900 40.0043 40.1077 40.3509 40.4433 40.6747 40.8856 40.9683 40.9941 41.0326 41.2726 41.4409 41.5820 41.6817 41.7249 41.9374 42.2377 42.3093 42.4188 42.5026 42.7847 42.8292 42.9272 42.9629 43.1644 43.2997 43.3736 43.3973 43.5611 43.7093 43.7372 43.7949 43.9316 44.0290 44.2445 44.2725 44.4815 44.6530 44.6965 44.8722 45.0478 45.1025 45.1981 45.4136 45.5899 45.7077 45.8220 45.9021 46.1309 46.2269 46.2917 46.4035 46.5996 46.7514 46.8476 47.1086 47.1799 47.2582 47.5759 47.7003 47.8797 47.9568 48.2027 48.2884 48.4031 48.7299 48.9461 49.0181 49.3203 49.4062 49.5272 49.8604 49.9247 50.0450 50.2885 50.3540 50.4472 50.7162 50.8930 51.0539 51.1718 51.7000 51.7930 52.1760 52.2610 52.6537 52.7834 52.8752 53.4496 53.5314 53.9939 54.2410 54.4115 54.5949 54.8497 54.9713 55.0670 55.3820 55.5316 55.5711 55.8643 56.1523 56.3073 56.3581 56.4747 56.5790 56.8297 56.9874 57.2184 57.3174 57.6592 57.6891 57.8571 58.1346 58.4186 58.5687 58.8182 59.0063 59.3222 59.5188 59.6740 59.9480 60.2144 60.2308 60.3690 60.4170 60.6191 60.7188 61.1547 61.3330 61.6146 61.6835 61.7668 62.1448 62.2835 62.4253 62.8146 63.1378 63.2476 63.6857 63.7595 64.0743 64.2756 64.3240 64.9028 65.0428 65.1419 65.3430 65.4666 65.5994 65.6829 65.8644 65.9386 66.1817 66.3097 66.4380 66.7141 66.8746 67.1225 67.2374 67.5227 67.6825 67.9615 68.1690 68.4244 68.6215 68.6863 68.7120 69.4880 69.7144 69.8175 70.0934 70.3514 70.5953 70.6769 70.9153 71.1534 71.4666 71.6037 71.6848 71.7666 71.8741 71.8968 72.1404 72.4868 72.6652 72.8549 73.0089 73.3865 73.5187 73.7905 74.3347 74.4323 74.8017 75.0634 75.2790 75.4475 75.4646 75.6059 75.7022 75.7769 76.2019 76.3369 76.6266 76.8526 77.0467 77.1675 77.2423 77.3389 77.4525 77.5940 77.7568 78.0243 78.0386 78.1064 78.2163 78.4377 78.6175 78.6382 78.8402 78.9600 78.9903 79.1133 79.2867 79.4005 79.5387 79.6626 79.6793 80.0053 80.0730 80.1925 80.2263 80.3237 80.4305 80.6364 80.8921 81.0382 81.0527 81.2947 81.3818 81.4890 81.5306 81.7579 81.9390 81.9783 82.0222 82.1904 82.3488 82.3828 82.4801 82.6178 82.6409 82.7830 82.9735 83.0049 83.1277 83.2724 83.4515 83.6726 83.7771 84.0102 84.1462 84.2816 84.4708 84.6101 84.7370 84.8241 84.9199 85.1237 85.1604 85.3500 85.4506 85.6255 85.6680 85.6892 85.8167 85.9431 86.0999 86.2823 86.3396 86.4255 86.5046 86.6999 86.8275 86.9673 87.0753 87.2088 87.2546 87.3790 87.4118 87.5711 87.7630 87.9847 88.1416 88.2310 88.2902 88.4131 88.5574 88.7589 88.8375 88.8701 88.9230 89.1901 89.2798 89.3617 89.4094 89.5096 89.6113 89.7718 89.9549 90.0041 90.1322 90.2684 90.3191 90.4550 90.5350 90.6897 90.7073 90.9494 91.0658 91.1711 91.2947 91.4077 91.4663 91.6424 91.7356 91.9212 91.9780 92.1727 92.2277 92.3291 92.4429 92.4873 92.6345 92.7907 92.8871 93.0165 93.2150 93.3110 93.4755 93.4933 93.7011 93.9347 94.0361 94.1479 94.3730 94.6191 94.6996 94.8843 94.9745 95.0694 95.4240 95.7038 95.7341 95.7529 96.0504 96.0712 96.1818 96.2017 96.3913 96.4598 96.5831 96.6052 96.8296 96.9919 97.0204 97.2477 97.3751 97.4643 97.7116 97.8864 97.9946 98.1542 98.3812 98.4224 98.5234 98.6382 98.8967 98.9566 98.9944 99.1677 99.2870 99.3528 99.6821 99.8201 100.0217 100.0490 100.2422 100.2859 100.3885 100.5419 100.6901 100.8384 101.1211 101.1998 101.3964 101.6233 101.7911 101.8156 102.0738 102.2253 102.3418 102.6084 102.6485 102.8196 102.9101 103.0897 103.1021 103.2891 103.4082 103.6520 103.9486 104.1925 104.2098 104.5078 104.7741 104.9364 105.0603 105.1812 105.3871 105.5969 105.6279 105.6786 105.8002 106.0327 106.1801 106.3069 106.3804 106.6274 106.7025 106.8210 106.9481 107.1996 107.2574 107.4788 107.6243 107.7753 107.8630 107.9397 108.1254 108.2694 108.4073 108.5291 108.7150 108.9543 109.1413 109.2006 109.2625 109.3163 109.4646 109.5739 109.6797 110.0155 110.1629 110.2084 110.4166 110.5226 110.6549 110.7481 111.0796 111.2085 111.2553 111.2903 111.6530 111.8267 111.9080 111.9566 112.0601 112.2470 112.5455 112.7364 112.8564 112.9436 113.1904 113.3458 113.3834 113.4267 113.6364 113.8916 113.9219 114.0900 114.2460 114.3288 114.5815 114.8229 114.8500 115.0083 115.1052 115.1884 115.3982 115.5988 115.6896 115.9049 115.9437 116.0755 116.2402 116.3421 116.7401 116.8824 117.0775 117.2316 117.3694 117.5705 117.6806 117.8184 117.9727 118.1838 118.2745 118.4182 118.5643 118.6339 118.8083 118.8947 119.1249 119.1440 119.3785 119.4743 119.6722 120.0612 120.2866 120.4171 120.6085 120.8360 121.1850 121.3813 121.6776 121.7756 121.8993 122.0743 122.3019 122.5582 122.7124 123.0309 123.3713 123.7700 123.9243 124.0276 124.2464 124.4917 124.7583 125.0908 125.1398 125.2491 125.4649 125.5931 125.7663 126.0617 126.1469 126.5781 126.8484 127.0329 127.4020 127.5858 127.8574 128.2186 128.4794 128.6657 128.9709 129.1175 129.3462 129.7920 130.0921 130.3355 130.6047 130.6942 130.8046 131.0599 131.2015 131.4223 131.4895 131.9477 132.1252 132.3676 132.5493 132.9408 133.2272 133.5517 133.6532 134.2065 134.4773 134.5167 134.7314 134.9728 135.0658 135.3293 135.9259 136.0110 136.4093 136.5009 136.6581 136.8672 137.2421 137.5974 137.6588 137.9071 138.1746 138.2240 138.5086 138.9571 138.9894 139.1206 139.4790 140.2629 140.6911 140.7537 140.8630 141.0194 141.3271 141.7285 141.9749 142.0239 142.5149 142.5813 142.7343 143.0014 143.0284 143.5022 143.8059 143.8727 144.0192 144.4292 144.8819 145.1571 145.3063 145.5707 145.8125 146.0883 146.1036 146.2855 146.7617 146.9149 147.2419 147.3957 147.5229 147.5841 147.8927 147.9866 148.1213 148.2048 148.4146 148.6368 149.0090 149.0715 149.2338 149.5825 149.7610 149.9286 150.1684 150.3090 150.4216 150.5952 150.9922 151.1129 151.2541 151.8392 152.1118 152.2192 152.5834 152.7337 153.0060 153.2537 153.3913 153.7180 153.9101 154.3105 154.4008 154.7682 154.8671 155.0375 155.4133 155.5338 155.9965 156.5097 156.7977 157.0369 157.2250 157.2944 157.6252 158.1138 158.2924 158.6033 158.8952 158.9463 159.8736 159.8919 160.4676 160.8545 161.2042 162.2086 162.2834 163.7558 164.0797 164.4194 164.8871 165.9477 166.0817 167.1270 167.7345 168.2423 168.5648 169.7987 170.4660 170.9402 171.8388 173.0805 173.7294 175.8447 176.8955 178.3269 178.3843 178.5802 179.0104 179.7531 180.3127 182.4886 182.5033 183.4412 184.1635 185.2964 185.3799 185.7520 185.9736 186.8541 187.3512 187.9880 188.4050 188.5213 188.6000 188.6771 188.7794 188.8818 188.9944 189.2183 189.7079 190.9951 191.3341 191.5511 191.8433 192.5774 192.8507 192.9612 194.5187 194.9777 195.0976 195.1608 195.6976 196.5684 197.2698 197.3484 199.0218 200.2428 200.8668 200.9957 204.7375 205.1058 206.5427 206.8458 207.6560 207.7405 208.1062 209.7792 209.7983 210.4014 228.2798 228.4692 228.6137 232.4865 232.7213 235.1569 239.1203 241.1941 242.0649 243.9198 245.2220 246.9156 247.0984 249.5358 250.2225 618.6315 619.9599 629.5099 630.2000 631.7561 632.4302 633.0973 633.5903 634.6936 635.9154 637.1096 637.9106 638.6854 640.7163 642.6822 643.9707 647.2607 647.7131 648.2023 649.0587 655.8690 657.0219 896.3936 1197.9594 1205.4838 1208.4553 1211.8000 1216.9656 1555.6894 1555.9331 1560.0728 -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 -0.169772 -0.156490 -0.172708 -0.306697 -0.294230 -0.264033 -0.296511 -0.353415 -0.306419 -0.029159 0.085302 0.006092 0.177934 0.236607 -0.084277 0.001336 -0.181844 0.101764 -0.128583 -0.284681 -0.215402 -0.240561 0.245182 -0.158827 -0.204930 0.478804 -0.134080 -0.093650 0.161202 -0.126665 0.575442 0.132597 0.107633 0.075361 0.080688 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3.8764 4.0345 4.3635 4.0667 4.0305 3.8536 3.8866 4.6323 1.0270 1.0368 1.0026 0.9985 1.0095 0.9928 1.0025 1.0068 0.9992 0.9979 1.0118 1.0124 1.0039 1.0097 1.0153 1.0076 1.0081 0.9932 0.9947 0.9932 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1230 1.1757 1.1226 0.8846 1.1126 0.9021 0.9991 1.2152 0.8903 0.8090 1.1780 1.9904 1.3317 1.5760 1.2802 1.1705 1.1768 1.3494 1.2204 1.5944 0.9287 0.9437 1.6311 0.9336 1.5598 1.2442 0.9715 0.9409 0.9494 1.0000 0.9968 0.9938 0.9901 0.9816 0.9927 0.9707 0.9895 0.9925 0.9909 1.0000 1.3300 1.3911 1.4219 0.9695 1.4663 0.9710 1.4733 0.9643 1.4288 0.9697 0.9812 0.9829 0.9804 0 30 1 30 2 30 3 13 3 25 4 17 4 22 5 25 5 29 6 28 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 -0.024616233 -1581.027682710062 -59.58862 58.61217 -0.97645 11.94420 -11.11788 0.82633 3.40198 -2.61944 0.78254 1.49955 3.81154