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:-3.5521,1.767,.7099;1.7707,-5.1142,-.0645;1.8334,3.8629,-1.0484;2.1509,-2.5281,-.7836;-3.8412,.2528,-.396;-2.7876,-.8241,-.1465;-1.8703,2.4703,.2582;-3.5508,1.2311,2.5168;-4.8991,3.0504,.417;-2.6779,-1.8869,-1.2426;-1.7305,3.5081,-.6699;-.6911,1.9176,.7554;-1.5034,-2.7916,-.992;-.4927,3.96,-1.0837;.5657,2.3433,.3466;.6706,3.374,-.5832;-.215,-2.2659,-1.0409;-1.6549,-4.1292,-.6463;.8886,-3.04,-.7292;-.5556,-4.923,-.349;.7084,-4.3714,-.379;3.0427,3.2809,-.6068;4.1838,3.9933,-1.2947;2.532,-1.6086,.1448;1.8324,-1.3649,1.3208;3.7023,-.9096,-.13;2.317,-.4223,2.2173;4.173,.025,.7763;3.4832,.2791,1.9544;-4.8496,-.1505,-.2601;-3.7879,.5893,-1.4376;-2.975,-1.3189,.811;-1.8049,-.3549,-.0478;-2.7835,.4835,2.7257;-3.3673,2.0777,3.1799;-4.5094,.7926,2.7999;-5.8761,2.6604,.7075;-4.7229,3.9562,.999;-4.9715,3.3425,-.6318;-3.6012,-2.4681,-1.3032;-2.5623,-1.3883,-2.2095;-2.6109,3.9842,-1.0869;-.7305,1.12,1.4896;-.409,4.7665,-1.8011;1.4398,1.8568,.759;-.0588,-1.2272,-1.3121;-2.6458,-4.5635,-.6036;-.6768,-5.9638,-.0793;3.0622,2.2098,-.8399;3.1384,3.3728,.4822;4.1179,3.8931,-2.3776;4.195,5.0548,-1.0487;5.1334,3.5642,-.9745;.9227,-1.9038,1.5494;4.2386,-1.1118,-1.048;1.7716,-.2413,3.1345;5.0885,.5599,.5578;3.8544,1.0084,2.6615; 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 2904.4627355697 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 5.604e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.459 sec Total time needed 0.858 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:-3.5521,1.7669,.7099;1.7707,-5.1142,-.0645;1.8334,3.8629,-1.0484;2.1509,-2.5281,-.7836;-3.8412,.2528,-.396;-2.7876,-.8241,-.1465;-1.8703,2.4703,.2582;-3.5508,1.2311,2.5168;-4.8991,3.0504,.417;-2.6779,-1.8869,-1.2426;-1.7305,3.5081,-.6699;-.6911,1.9176,.7554;-1.5034,-2.7916,-.9921;-.4927,3.96,-1.0837;.5657,2.3433,.3466;.6706,3.374,-.5832;-.215,-2.2659,-1.0409;-1.6549,-4.1292,-.6463;.8886,-3.04,-.7292;-.5556,-4.923,-.349;.7084,-4.3714,-.379;3.0427,3.2809,-.6068;4.1838,3.9933,-1.2947;2.532,-1.6086,.1448;1.8324,-1.3649,1.3208;3.7023,-.9096,-.13;2.317,-.4223,2.2173;4.173,.025,.7763;3.4832,.2791,1.9544;-4.8496,-.1505,-.2601;-3.7879,.5893,-1.4376;-2.975,-1.3189,.811;-1.8049,-.3549,-.0478;-2.7835,.4835,2.7257;-3.3673,2.0777,3.1798;-4.5094,.7926,2.7999;-5.8761,2.6604,.7075;-4.7229,3.9562,.999;-4.9715,3.3425,-.6318;-3.6012,-2.4681,-1.3032;-2.5623,-1.3883,-2.2095;-2.6109,3.9842,-1.0869;-.7305,1.12,1.4896;-.409,4.7665,-1.8011;1.4398,1.8568,.759;-.0588,-1.2272,-1.3121;-2.6458,-4.5635,-.6036;-.6768,-5.9638,-.0793;3.0622,2.2098,-.8399;3.1384,3.3728,.4822;4.1179,3.8931,-2.3776;4.195,5.0548,-1.0487;5.1334,3.5642,-.9745;.9227,-1.9038,1.5494;4.2386,-1.1118,-1.048;1.7716,-.2413,3.1345;5.0885,.5599,.5578;3.8544,1.0084,2.6615; 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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131.3235 131.4110 131.5366 131.5946 131.8650 131.8793 131.9795 132.0701 132.2895 132.6036 132.8184 132.9248 133.0653 133.1416 133.3385 133.4387 133.8664 134.0127 134.3614 134.3818 134.9217 135.2342 135.3289 135.6303 135.8968 136.0755 136.1062 136.2239 136.2590 136.6509 137.1511 137.5103 137.5690 137.7996 138.2354 138.3244 138.4421 138.4681 138.6257 139.0187 139.1421 139.5576 139.6227 139.8778 139.9905 140.2654 140.4951 140.8121 140.9074 141.2424 141.4679 141.6878 141.8427 142.1044 142.3610 142.8384 143.0268 143.2199 143.4409 143.5715 143.7044 143.8785 144.0305 144.1568 144.2573 144.5281 144.7506 144.8293 144.9139 145.1730 145.6155 146.0865 146.1505 146.6942 146.8238 147.0491 147.3055 147.4281 147.8854 147.9632 148.2239 148.3214 148.4104 148.5660 148.8640 149.2459 149.3296 149.5434 149.6083 149.7367 149.8690 150.0830 150.1364 150.2741 150.4013 150.4221 150.5148 150.7022 151.0453 151.3492 151.5779 151.8083 151.9684 152.5012 152.8676 153.3987 153.6778 153.9062 154.1238 154.3882 154.7816 154.9603 155.2431 155.4669 156.0739 156.2703 156.3661 156.4556 156.5087 156.7960 156.8779 157.0500 157.2911 157.5439 157.5802 157.9713 158.1401 158.2636 158.3552 158.9351 159.3331 159.6235 159.9662 160.5501 161.6084 161.8667 162.1840 162.5963 163.4452 164.0995 164.7566 164.9580 167.5922 169.0931 169.8175 170.0364 171.9273 172.7979 174.2009 175.4437 177.7069 179.8890 181.1350 182.0000 185.7764 186.7971 186.9697 188.0402 188.8002 189.1276 189.6173 190.3598 190.3994 191.2709 192.1222 192.9632 193.0540 195.7793 196.6637 200.0801 201.2774 203.6966 206.3440 206.9856 208.0576 212.9826 230.0839 236.1633 241.4681 248.1458 249.2093 338.6755 618.5058 620.7637 623.1797 629.6662 630.0063 632.4297 632.8173 632.9196 634.4272 634.6795 635.0691 635.8031 636.5148 637.2659 637.9771 638.3237 639.9529 640.7628 642.1381 644.0652 644.7929 646.6574 654.4099 655.5807 658.4275 1214.2607 1215.6513 1563.5897 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 0.443293 -0.192059 -0.283802 -0.297049 -0.233465 -0.078515 -0.088371 -0.386730 -0.428123 -0.106099 -0.069186 -0.185912 0.031726 -0.231563 -0.139625 0.286051 -0.187581 -0.138345 0.134517 -0.160968 0.216343 0.063180 -0.256064 0.270079 -0.139690 -0.158929 -0.177439 -0.176495 -0.109593 0.077886 0.068815 0.084992 0.027136 0.084254 0.104727 0.096981 0.094815 0.103076 0.087376 0.069643 0.087478 0.104934 0.113537 0.111796 0.065372 0.128149 0.110787 0.121961 0.072840 0.076410 0.086863 0.087669 0.073877 0.125860 0.126310 0.128909 0.129933 0.128030 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 13.5567 9.1921 8.2838 8.2970 6.2335 6.0785 6.0884 6.3867 6.4281 6.1061 6.0692 6.1859 5.9683 6.2316 6.1396 5.7139 6.1876 6.1383 5.8655 6.1610 5.7837 5.9368 6.2561 5.7299 6.1397 6.1589 6.1774 6.1765 6.1096 0.9221 0.9312 0.9150 0.9729 0.9157 0.8953 0.9030 0.9052 0.8969 0.9126 0.9304 0.9125 0.8951 0.8865 0.8882 0.9346 0.8719 0.8892 0.8780 0.9272 0.9236 0.9131 0.9123 0.9261 0.8741 0.8737 0.8711 0.8701 0.8720 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 0.4433 -0.1921 -0.2838 -0.2970 -0.2335 -0.0785 -0.0884 -0.3867 -0.4281 -0.1061 -0.0692 -0.1859 0.0317 -0.2316 -0.1396 0.2861 -0.1876 -0.1383 0.1345 -0.1610 0.2163 0.0632 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0.9912 0.9870 1.0059 1.0063 1.0077 1.0111 1.0132 1.0015 0.9970 1.0005 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 0.9402 0.9985 0.9635 0.9828 1.1003 1.1182 0.9135 0.9319 1.0107 0.9181 0.9825 0.9858 0.9253 0.9935 1.0049 1.3339 1.3823 0.9748 0.9733 0.9742 0.9747 0.9767 0.9768 0.8791 1.0132 1.0181 1.5055 0.9746 1.4476 0.9477 1.3611 1.3907 1.3794 0.9799 1.3320 0.9634 1.4036 0.9640 1.4163 0.9690 1.3938 1.4358 0.9795 0.9772 0.9664 0.9728 0.9941 0.9951 0.9900 1.3454 1.3854 1.3975 0.9692 1.4474 0.9805 1.4022 0.9917 1.3614 0.9928 1.0005 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 -0.031844847 -1510.081460623199 -16.44240 16.07789 -0.36450 26.93990 -26.72099 0.21891 4.53862 -4.28563 0.25298 0.49476 1.25757