Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 51 52 53 54 55 56 57 Si F O O C C C 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 H H H H H H H H H 1 2 3 3 4 4 4 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 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-2.76,1.5786,-.8639;1.8707,-4.3684,-.3587;1.7048,2.5401,3.0915;2.0521,-1.6721,-.2204;-2.9539,-.2841,-1.1856;-3.5666,-1.1438,-.0773;-1.3682,1.9649,.3342;-4.3776,2.2521,-.1651;-2.3711,2.3897,-2.5214;-2.6609,-1.3948,1.1357;-.0406,1.9893,-.0888;-1.5953,2.1756,1.6983;-1.438,-2.1964,.7868;1.0156,2.1754,.7926;-.5605,2.3631,2.5939;.7618,2.353,2.1497;-.2358,-1.5646,.4964;-1.4927,-3.585,.6948;.8748,-2.2891,.0912;-.38,-4.3237,.3256;.7969,-3.67,.0156;3.063,2.2966,2.7843;3.387,.8177,2.6802;2.0702,-.8052,-1.2704;1.1245,-.816,-2.2889;3.1138,.1122,-1.2986;1.2195,.1114,-3.3169;3.1957,1.0305,-2.3316;2.2443,1.0442,-3.3425;-3.5905,-.3644,-2.0743;-1.9877,-.6975,-1.4941;-3.8556,-2.1151,-.4915;-4.4963,-.6868,.2746;-4.3157,3.3263,.0145;-5.2049,2.0823,-.8564;-4.6508,1.7793,.7799;-3.1662,2.2132,-3.2478;-2.2499,3.4686,-2.4182;-1.4474,1.9989,-2.953;-2.3607,-.4463,1.5854;-3.2388,-1.9264,1.8961;.2052,1.8407,-1.1346;-2.6089,2.1872,2.0833;2.0212,2.1678,.3965;-.7608,2.5161,3.6466;-.1579,-.4867,.5736;-2.4163,-4.1026,.9236;-.4211,-5.4032,.2668;3.62,2.742,3.6089;3.3661,2.832,1.8779;3.1333,.3011,3.6053;2.8546,.3249,1.8668;4.4557,.6851,2.5064;.3189,-1.538,-2.2911;3.8545,.098,-.5093;.4801,.0964,-4.1071;4.0101,1.7431,-2.3439;2.3085,1.7659,-4.1452; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 3055.7664555350 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 4.833e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.428 sec Total time needed 0.822 sec 14 9 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-2.76,1.5786,-.8639;1.8707,-4.3684,-.3587;1.7048,2.5401,3.0915;2.0521,-1.6721,-.2204;-2.9539,-.2841,-1.1856;-3.5666,-1.1438,-.0773;-1.3682,1.9649,.3342;-4.3776,2.2521,-.1651;-2.3711,2.3897,-2.5214;-2.6609,-1.3948,1.1357;-.0406,1.9893,-.0888;-1.5953,2.1756,1.6983;-1.438,-2.1964,.7868;1.0156,2.1754,.7926;-.5605,2.3631,2.5939;.7618,2.353,2.1497;-.2358,-1.5646,.4964;-1.4927,-3.585,.6948;.8748,-2.2891,.0912;-.38,-4.3237,.3256;.7969,-3.67,.0156;3.063,2.2966,2.7843;3.387,.8177,2.6802;2.0702,-.8052,-1.2704;1.1245,-.816,-2.2889;3.1138,.1122,-1.2986;1.2195,.1114,-3.3169;3.1957,1.0305,-2.3316;2.2443,1.0442,-3.3425;-3.5905,-.3644,-2.0743;-1.9877,-.6975,-1.4941;-3.8556,-2.1151,-.4915;-4.4963,-.6868,.2746;-4.3157,3.3263,.0145;-5.2049,2.0823,-.8564;-4.6508,1.7793,.7799;-3.1662,2.2132,-3.2478;-2.2499,3.4686,-2.4182;-1.4474,1.9989,-2.953;-2.3607,-.4463,1.5854;-3.2388,-1.9264,1.8961;.2052,1.8407,-1.1346;-2.6089,2.1872,2.0833;2.0212,2.1678,.3965;-.7608,2.5161,3.6466;-.1579,-.4867,.5736;-2.4163,-4.1026,.9236;-.4211,-5.4032,.2668;3.62,2.742,3.6089;3.3661,2.832,1.8779;3.1333,.3011,3.6053;2.8546,.3249,1.8668;4.4557,.6851,2.5064;.3189,-1.538,-2.2911;3.8545,.098,-.5093;.4801,.0964,-4.1071;4.0101,1.7431,-2.3439;2.3085,1.7659,-4.1452; 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 4 379.3502031999997 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4.4431 4.5642 4.6163 4.7616 4.9237 5.0072 5.0665 5.1310 5.2006 5.2582 5.3585 5.4049 5.5017 5.7134 5.7635 5.8685 5.9427 6.0280 6.0678 6.1934 6.2317 6.3535 6.3807 6.5835 6.6274 6.7031 6.8646 6.9615 7.0698 7.1643 7.2808 7.3631 7.4996 7.5689 7.6317 7.7191 7.8068 7.9717 8.0590 8.1744 8.2330 8.3709 8.4333 8.5399 8.5725 8.6863 8.8416 8.8898 9.0244 9.0673 9.1863 9.3222 9.4047 9.5071 9.6233 9.7697 9.9067 9.9559 10.1108 10.1986 10.2710 10.3686 10.4665 10.5965 10.6538 10.7284 10.8445 10.9149 11.0065 11.1436 11.2350 11.3104 11.4443 11.5021 11.5289 11.6111 11.6871 11.8442 11.8649 12.1492 12.2174 12.3286 12.3391 12.4589 12.5290 12.6335 12.7192 12.8039 12.8770 13.0254 13.0695 13.0945 13.1941 13.2283 13.2617 13.3692 13.4026 13.4476 13.6639 13.7049 13.7732 13.8881 13.9361 13.9514 14.0170 14.1990 14.2773 14.3461 14.3778 14.3879 14.4475 14.5402 14.6498 14.7259 14.7711 14.8205 14.9357 14.9777 15.1139 15.2000 15.2754 15.3166 15.3637 15.5082 15.6438 15.7302 15.8242 15.8457 15.9348 16.0497 16.0883 16.1789 16.2357 16.3260 16.4855 16.6140 16.6810 16.7682 16.8319 16.9377 17.1350 17.3562 17.4079 17.5655 17.7250 17.8254 18.0041 18.0485 18.2730 18.3131 18.4401 18.5649 18.6564 18.7112 18.8630 18.9584 19.0227 19.2331 19.4233 19.4737 19.5391 19.7861 19.8624 20.0047 20.0454 20.1360 20.2775 20.3062 20.5685 20.6729 20.7974 20.8725 20.9456 20.9982 21.1598 21.2648 21.4004 21.4804 21.5340 21.5565 21.7808 21.8864 22.0017 22.0860 22.2155 22.3439 22.4311 22.4929 22.5905 22.6424 22.7566 22.8622 23.2374 23.2605 23.3765 23.4506 23.5596 23.6740 23.7610 23.9630 24.0088 24.1046 24.1816 24.3195 24.3556 24.4739 24.5757 24.8141 24.9791 25.1047 25.1088 25.3144 25.4351 25.5907 25.5973 25.6968 25.8205 25.9218 26.0495 26.1320 26.2091 26.2918 26.4509 26.5270 26.7070 26.8172 26.9536 27.1321 27.2136 27.2803 27.3521 27.5540 27.6016 27.8276 27.8696 28.0783 28.1616 28.2667 28.3761 28.5812 28.7083 28.7829 28.9090 28.9668 29.1086 29.2276 29.4049 29.4814 29.5418 29.8243 29.8670 29.9899 30.1826 30.2039 30.2876 30.4137 30.5818 30.7544 30.8444 31.0319 31.0732 31.2174 31.2684 31.2984 31.3822 31.4391 31.4767 31.6200 31.7264 31.7823 32.1181 32.1904 32.2680 32.4316 32.4529 32.5834 32.7566 32.8398 32.9092 32.9764 33.1875 33.2724 33.3874 33.4420 33.6443 33.6933 33.7928 34.0132 34.0730 34.1083 34.2491 34.3979 34.5196 34.5527 34.7281 34.7473 34.8430 35.0753 35.1833 35.2247 35.3852 35.4253 35.6492 35.7680 35.9201 36.1280 36.2248 36.2645 36.3812 36.5360 36.6189 36.7352 36.9204 37.0811 37.1299 37.3072 37.3447 37.4096 37.5707 37.7123 37.8281 37.9875 38.0793 38.1671 38.4472 38.5021 38.5655 38.6270 38.7169 38.8475 38.9319 39.1021 39.2411 39.3740 39.4163 39.4706 39.5128 39.5668 39.7776 39.8052 39.8377 40.0403 40.0705 40.1688 40.3092 40.4816 40.5880 40.7369 40.8179 40.9621 41.1437 41.1994 41.2888 41.4666 41.5579 41.7110 41.8112 41.8947 41.9880 42.2051 42.2456 42.3400 42.4850 42.5737 42.6315 42.8937 42.9178 43.0146 43.2735 43.3038 43.3833 43.5476 43.6209 43.7555 43.8782 43.9075 44.0254 44.1735 44.2994 44.3654 44.4331 44.5536 44.6985 44.8390 44.9844 45.0848 45.2026 45.2989 45.4553 45.5557 45.5947 45.7700 45.7831 46.0644 46.1801 46.2565 46.4059 46.5051 46.6873 46.8548 46.9052 47.0034 47.1765 47.2566 47.4318 47.5201 47.5637 47.7227 47.8587 48.0470 48.2161 48.3391 48.4992 48.6965 48.8962 48.9650 49.1506 49.1619 49.4442 49.5809 49.6783 49.8779 49.9876 50.0849 50.1262 50.1979 50.4302 50.5451 50.7493 50.8525 51.0590 51.4600 51.6415 51.7527 51.9794 52.0132 52.1048 52.3113 52.5287 52.6433 53.1487 53.2631 53.3751 53.4997 53.7401 53.8510 54.0203 54.1630 54.3388 54.7010 54.9326 55.0037 55.2408 55.5050 55.6936 55.9753 56.0192 56.0626 56.2521 56.2904 56.6772 56.8404 57.0878 57.4554 57.5722 57.6912 57.7952 58.1295 58.2717 58.3695 58.3881 58.6445 58.7950 58.9264 59.3589 59.4751 59.6223 59.8670 60.0239 60.2850 60.3807 60.5643 60.6837 60.9554 61.0932 61.2824 61.5503 61.6706 61.7666 62.3524 62.4937 62.6593 63.0541 63.1814 63.4555 63.6218 63.8962 64.2142 64.3064 64.3784 64.5403 64.6203 64.9954 65.2977 65.4606 65.6366 65.7885 65.9521 66.1033 66.4943 66.5996 66.8586 67.0851 67.4370 67.6657 67.8985 68.0040 68.0776 68.2649 68.4789 68.7510 68.8146 69.0061 69.1328 69.5094 69.7265 69.9821 70.0435 70.4400 70.7415 70.8663 71.2864 71.5597 71.6277 71.9233 72.0865 72.1476 72.5300 72.8700 72.9550 72.9734 73.2800 73.4011 73.8902 73.9834 74.1041 74.4449 74.6894 74.7493 74.7963 74.9272 75.0740 75.2440 75.3176 75.5497 75.7381 75.9951 76.1714 76.3761 76.4373 76.5651 76.9397 76.9749 77.1119 77.2296 77.4275 77.6513 77.7163 77.8538 78.0092 78.1947 78.3543 78.4612 78.6161 78.6465 78.7383 78.8155 78.9451 78.9987 79.1152 79.2906 79.3417 79.4391 79.4735 79.7797 79.8208 79.8619 79.9079 80.0442 80.1317 80.2340 80.3717 80.5605 80.7620 80.8311 80.8836 80.9733 81.1122 81.1764 81.5285 81.7060 81.7275 81.9350 81.9739 82.1951 82.2844 82.4738 82.4940 82.6266 82.6534 82.9150 83.0270 83.1913 83.2897 83.5216 83.5527 83.6751 83.8281 83.8380 83.9827 84.1385 84.3036 84.4462 84.5027 84.7308 84.7884 84.9280 85.0109 85.1333 85.3152 85.3988 85.4431 85.5624 85.6195 85.7122 85.8275 85.8946 85.9741 86.0212 86.1846 86.2333 86.3321 86.4342 86.5428 86.6808 86.8183 86.9157 86.9530 87.0286 87.1295 87.1862 87.3586 87.5322 87.5756 87.7432 87.8044 87.8767 87.9907 88.0546 88.2836 88.3468 88.4380 88.5113 88.7244 88.7870 88.8552 88.9520 89.0042 89.1963 89.2804 89.3938 89.4631 89.5534 89.6527 89.8013 89.8813 90.0640 90.1080 90.2480 90.3651 90.4935 90.5246 90.6902 90.7637 90.7924 90.8963 91.1017 91.1379 91.2871 91.4282 91.6818 91.8479 91.9736 92.0669 92.1427 92.3112 92.3242 92.4580 92.6482 92.8251 92.9320 93.0094 93.1907 93.2314 93.4014 93.5212 93.5977 93.6808 93.7172 93.7788 93.8196 93.9552 94.1576 94.2808 94.3303 94.5440 94.6272 94.7641 94.8389 95.0770 95.1528 95.1721 95.3838 95.4679 95.4970 95.6300 95.6327 95.7901 95.9174 96.0094 96.1380 96.2872 96.3755 96.4778 96.7074 96.7916 96.8391 96.8685 97.0055 97.1590 97.3553 97.4528 97.5553 97.7327 97.8475 97.9673 98.0765 98.2077 98.2519 98.4378 98.4487 98.6210 98.8180 98.9008 98.9576 99.0581 99.1513 99.4428 99.5452 99.6603 99.7121 99.7400 99.8347 99.9266 100.1409 100.2721 100.5037 100.5795 100.6769 100.8301 100.8762 101.0676 101.0971 101.3346 101.4484 101.4884 101.6771 101.9166 102.0669 102.1710 102.2194 102.4759 102.6532 102.7224 102.8891 102.9678 103.1313 103.2848 103.6236 103.7495 103.9954 104.2012 104.2481 104.2989 104.4606 104.5095 104.6503 104.8863 105.0883 105.1952 105.2466 105.2884 105.4021 105.5189 105.6184 105.6536 105.8778 105.9374 106.1719 106.3834 106.5438 106.6250 106.6968 106.9109 106.9598 107.1160 107.1972 107.2840 107.4146 107.5876 107.6332 107.9122 108.0328 108.2415 108.3261 108.3893 108.5406 108.7891 108.8314 109.0373 109.1656 109.2982 109.3814 109.5048 109.6911 109.7643 109.8380 109.9083 110.0205 110.1127 110.2439 110.3332 110.5455 110.8006 110.9393 111.0670 111.1865 111.2501 111.4250 111.6063 111.6433 111.9884 112.1470 112.2068 112.2859 112.4315 112.4782 112.5737 112.7123 113.1215 113.2182 113.3895 113.4584 113.6699 113.7924 113.8233 113.9607 114.0375 114.1775 114.3660 114.4863 114.5866 114.8273 114.9100 115.0106 115.0930 115.2326 115.3907 115.4830 115.5134 115.6941 115.8301 115.9934 116.0988 116.1485 116.4237 116.5657 116.6441 116.7458 116.8600 117.0229 117.1118 117.1842 117.2004 117.4843 117.5085 117.7306 117.9032 117.9574 118.1277 118.3146 118.4347 118.5283 118.6848 118.7741 118.8214 118.9589 119.0415 119.1058 119.1486 119.2712 119.3564 119.5265 119.6005 119.6633 119.7528 119.9718 120.0431 120.2106 120.2971 120.3607 120.4574 120.5008 120.7690 120.7781 120.9635 121.1152 121.2383 121.4413 121.6789 121.7475 122.0060 122.0704 122.2130 122.3408 122.7773 122.9567 123.0620 123.2129 123.3731 123.5148 123.7094 123.9058 124.1998 124.3143 124.7511 125.0235 125.1840 125.2909 125.7587 125.9164 126.1483 126.5931 126.7036 126.8046 126.8655 126.9645 127.0551 127.2010 127.2768 127.4610 127.7230 127.8655 127.9805 128.1438 128.3299 128.4321 128.5602 128.8784 129.0521 129.3940 129.5775 129.8815 130.1316 130.2313 130.3244 130.7088 130.7426 130.9713 131.2097 131.4074 131.4985 131.6918 131.7844 131.9805 132.0406 132.1132 132.5439 132.6528 132.7939 132.8859 133.1122 133.1910 133.4305 133.7355 133.8498 134.2251 134.2966 134.5214 134.7342 135.1393 135.3918 135.5040 135.6158 135.6845 135.8579 136.2259 136.3100 136.7235 136.8849 137.1193 137.3149 137.6801 137.7655 137.8659 138.1875 138.4239 138.5569 138.7873 138.9782 139.1770 139.2989 139.5928 139.8065 140.0802 140.1894 140.4783 140.5350 140.7644 141.3807 141.6770 141.8855 141.9669 142.2356 142.6225 143.1150 143.3776 143.5736 143.6431 143.7518 143.8856 143.9329 144.0324 144.2753 144.4488 144.5315 144.8680 145.0700 145.1561 145.4646 145.9988 146.1408 146.6056 147.1422 147.3879 147.6659 147.7433 147.8366 147.9659 148.0379 148.4529 148.5480 148.6534 148.9759 149.1064 149.1583 149.4872 149.5075 149.7560 149.7665 150.0506 150.4013 150.4903 150.6252 150.6483 150.9015 151.0483 151.4338 151.5492 151.9644 152.3202 152.5237 152.6528 152.8262 152.8490 153.1136 153.3153 153.7051 154.2246 154.6261 155.1034 155.1557 155.6243 156.0819 156.1254 156.2405 156.3300 156.4967 156.9521 157.0500 157.2074 157.2803 157.5638 157.7794 158.0299 158.3004 158.4817 158.9795 159.2406 159.6868 159.8454 160.0103 160.2710 160.8077 161.2907 161.8555 161.9743 162.8207 163.8923 164.3611 164.5964 164.9299 168.1431 168.5797 169.8468 170.1566 172.1145 173.0564 174.7315 175.3413 177.2161 181.0207 181.0341 182.5117 186.3693 187.1161 187.4982 188.1232 188.7338 189.2473 189.7127 190.4682 190.6983 191.6192 192.8867 193.1284 194.3207 196.0568 196.8547 200.3735 201.7670 202.5352 206.4836 207.1446 207.7198 213.0910 230.1575 236.2568 241.5233 248.2683 249.3692 337.8204 619.0069 622.6062 626.7177 630.3456 630.6454 632.3706 633.1991 633.6967 634.7847 635.0493 635.4927 635.9774 637.4653 637.9939 638.5097 639.2778 639.5052 640.7477 644.1896 644.3591 645.5835 646.8185 654.7155 656.2962 658.5064 1212.9716 1217.1282 1563.6504 -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 51 52 53 54 55 56 57 Si F O O C C C 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 H H H H H H H H H 0.407720 -0.192879 -0.293367 -0.308504 -0.232317 -0.144053 -0.146949 -0.410951 -0.396615 -0.127143 -0.082346 -0.064709 -0.001142 -0.230769 -0.226844 0.323412 -0.124892 -0.121724 0.143350 -0.187094 0.231128 0.030254 -0.236132 0.292130 -0.133448 -0.266381 -0.192578 -0.085622 -0.118471 0.092740 0.055438 0.087435 0.078639 0.110141 0.101107 0.082696 0.092995 0.101629 0.082207 0.084954 0.091321 0.097589 0.119849 0.106117 0.113144 0.106912 0.114686 0.120306 0.100334 0.069585 0.095562 0.059040 0.082590 0.130811 0.137891 0.129679 0.126165 0.125373 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 Si F O O C C C 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 H H H H H H H H H 13.5923 9.1929 8.2934 8.3085 6.2323 6.1441 6.1469 6.4110 6.3966 6.1271 6.0823 6.0647 6.0011 6.2308 6.2268 5.6766 6.1249 6.1217 5.8567 6.1871 5.7689 5.9697 6.2361 5.7079 6.1334 6.2664 6.1926 6.0856 6.1185 0.9073 0.9446 0.9126 0.9214 0.8899 0.8989 0.9173 0.9070 0.8984 0.9178 0.9150 0.9087 0.9024 0.8802 0.8939 0.8869 0.8931 0.8853 0.8797 0.8997 0.9304 0.9044 0.9410 0.9174 0.8692 0.8621 0.8703 0.8738 0.8746 14.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4077 -0.1929 -0.2934 -0.3085 -0.2323 -0.1441 -0.1469 -0.4110 -0.3966 -0.1271 -0.0823 -0.0647 -0.0011 -0.2308 -0.2268 0.3234 -0.1249 -0.1217 0.1433 -0.1871 0.2311 0.0303 -0.2361 0.2921 -0.1334 -0.2664 -0.1926 -0.0856 -0.1185 0.0927 0.0554 0.0874 0.0786 0.1101 0.1011 0.0827 0.0930 0.1016 0.0822 0.0850 0.0913 0.0976 0.1198 0.1061 0.1131 0.1069 0.1147 0.1203 0.1003 0.0696 0.0956 0.0590 0.0826 0.1308 0.1379 0.1297 0.1262 0.1254 4.2046 1.1060 2.1203 2.0979 3.8065 3.9020 3.6875 3.9225 3.9036 3.8426 3.8828 3.8123 3.7375 3.8678 4.0974 3.8182 3.8419 3.9014 3.6598 3.9536 4.1032 3.8951 3.9153 3.7545 3.8482 3.9447 3.9402 3.9269 3.9171 1.0104 1.0351 1.0026 1.0040 1.0106 1.0103 1.0110 1.0134 1.0128 1.0173 1.0249 1.0103 0.9847 0.9905 1.0217 1.0186 1.0047 1.0066 1.0081 0.9933 0.9954 1.0119 1.0124 1.0122 1.0058 1.0060 1.0019 0.9987 1.0001 4.2046 1.1060 2.1203 2.0979 3.8065 3.9020 3.6875 3.9225 3.9036 3.8426 3.8828 3.8123 3.7375 3.8678 4.0974 3.8182 3.8419 3.9014 3.6598 3.9536 4.1032 3.8951 3.9153 3.7545 3.8482 3.9447 3.9402 3.9269 3.9171 1.0104 1.0351 1.0026 1.0040 1.0106 1.0103 1.0110 1.0134 1.0128 1.0173 1.0249 1.0103 0.9847 0.9905 1.0217 1.0186 1.0047 1.0066 1.0081 0.9933 0.9954 1.0119 1.0124 1.0122 1.0058 1.0060 1.0019 0.9987 1.0001 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 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9518 1.0191 0.9883 0.9736 1.1123 1.0915 0.9276 0.9075 1.0127 0.9191 0.9759 0.9752 0.9168 0.9987 1.0134 1.3273 1.2428 0.9762 0.9746 0.9741 0.9769 0.9779 0.9727 0.8821 1.0188 1.0098 1.4023 0.9899 1.5089 0.9901 1.3732 1.3817 1.3075 0.9694 1.3849 0.9829 1.3295 0.9687 1.4300 0.9712 1.4036 1.4324 0.9829 0.9478 0.9841 0.9936 0.9915 0.9876 0.9904 1.3469 1.3502 1.3930 0.9742 1.4410 0.9849 1.4216 0.9905 1.4178 0.9830 0.9855 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.037749170 -1510.084294793584 -16.78884 16.46089 -0.32795 19.11336 -18.83209 0.28127 -1.40814 1.25454 -0.15360 0.45854 1.16551