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:-3.5704,1.8613,.2452;1.5322,-5.3547,.769;2.1502,3.8068,.3722;2.1498,-3.219,-.7212;-3.5948,.2708,-.7826;-2.6036,-.7802,-.2903;-1.8007,2.483,.3352;-4.2026,1.5125,1.9862;-4.663,3.1521,-.586;-2.5997,-2.0627,-1.1284;-1.0325,2.6269,-.8271;-1.1829,2.812,1.5362;-1.5235,-3.0076,-.6738;.2722,3.0727,-.7934;.1294,3.2689,1.5976;.8667,3.3999,.4264;-.1958,-2.7079,-.9605;-1.7999,-4.1344,.0898;.8413,-3.4847,-.4703;-.773,-4.9392,.5646;.5364,-4.6042,.2935;2.8241,4.117,1.5739;4.2522,4.4736,1.2347;2.562,-1.9155,-.7117;2.1101,-1.0075,.2383;3.4793,-1.5266,-1.6755;2.5606,.3007,.196;3.9335,-.2159,-1.6959;3.468,.7072,-.772;-4.6127,-.1352,-.7855;-3.3786,.5191,-1.8284;-2.8129,-1.0446,.7509;-1.5951,-.3563,-.2883;-5.2192,1.1169,1.9552;-3.5847,.7792,2.5066;-4.2299,2.4148,2.5994;-5.6928,2.8049,-.6858;-4.682,4.0819,-.0162;-4.3023,3.3943,-1.587;-3.5787,-2.5454,-1.0703;-2.4473,-1.8027,-2.1803;-1.4601,2.3765,-1.7923;-1.726,2.7144,2.469;.8523,3.1615,-1.7026;.5535,3.5126,2.5622;.0372,-1.8357,-1.5602;-2.8258,-4.3904,.3228;-.9826,-5.8173,1.1606;2.8036,3.2608,2.2595;2.3322,4.9544,2.0834;4.7698,3.6353,.7688;4.2981,5.3267,.5589;4.793,4.7349,2.1438;1.4027,-1.3115,.9987;3.827,-2.2475,-2.4036;2.1889,1.005,.9271;4.6456,.0856,-2.4529;3.7986,1.7361,-.807; 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 2877.7384953797 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 5.805e-06 Time for diagonalization 0.371 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.376 sec Total time needed 0.754 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:-3.5704,1.8613,.2452;1.5322,-5.3547,.769;2.1502,3.8068,.3722;2.1498,-3.219,-.7212;-3.5948,.2708,-.7826;-2.6036,-.7802,-.2903;-1.8007,2.483,.3352;-4.2026,1.5125,1.9862;-4.663,3.1521,-.586;-2.5997,-2.0627,-1.1284;-1.0325,2.6269,-.8271;-1.1829,2.812,1.5362;-1.5235,-3.0076,-.6738;.2722,3.0727,-.7934;.1294,3.2689,1.5976;.8667,3.3999,.4264;-.1958,-2.7079,-.9605;-1.7999,-4.1344,.0898;.8413,-3.4847,-.4703;-.773,-4.9392,.5646;.5364,-4.6042,.2935;2.8242,4.117,1.5739;4.2522,4.4736,1.2347;2.562,-1.9155,-.7117;2.1101,-1.0075,.2383;3.4793,-1.5266,-1.6755;2.5606,.3007,.196;3.9335,-.2159,-1.6959;3.468,.7072,-.772;-4.6127,-.1352,-.7855;-3.3786,.5191,-1.8284;-2.8129,-1.0446,.7509;-1.5951,-.3563,-.2883;-5.2192,1.1169,1.9552;-3.5847,.7792,2.5066;-4.2299,2.4148,2.5994;-5.6928,2.8049,-.6858;-4.682,4.0819,-.0162;-4.3023,3.3943,-1.587;-3.5787,-2.5454,-1.0703;-2.4473,-1.8027,-2.1803;-1.4601,2.3765,-1.7923;-1.726,2.7144,2.469;.8523,3.1615,-1.7026;.5535,3.5126,2.5622;.0372,-1.8357,-1.5602;-2.8258,-4.3904,.3228;-.9826,-5.8173,1.1606;2.8036,3.2608,2.2595;2.3322,4.9544,2.0834;4.7698,3.6353,.7688;4.2981,5.3267,.5589;4.793,4.7349,2.1438;1.4027,-1.3115,.9987;3.827,-2.2475,-2.4036;2.1889,1.005,.9271;4.6456,.0856,-2.4529;3.7986,1.7361,-.807; 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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131.0598 131.2161 131.5327 131.6304 131.8299 131.8679 131.9513 132.1372 132.3432 132.3991 132.6129 132.8755 133.0638 133.2053 133.3545 133.4837 133.7786 134.0109 134.1872 134.6266 134.9467 135.3207 135.3625 135.5385 135.6255 135.8212 135.9179 136.0732 136.1814 136.5793 136.7468 137.2070 137.2862 137.6984 137.9803 138.0912 138.2374 138.6096 138.6878 138.7615 138.9929 139.3908 139.5652 139.7280 139.9323 140.2134 140.3066 140.5014 140.7697 141.0196 141.5284 141.6668 141.7190 141.8846 142.0087 142.5471 142.9121 143.0283 143.3747 143.4645 143.5905 143.7545 143.9587 144.1620 144.2712 144.5430 144.6520 144.7132 144.9968 145.1307 145.7829 146.0077 146.3796 146.6581 147.0309 147.2864 147.5038 147.9170 148.0342 148.0870 148.1462 148.2948 148.4067 148.4435 148.7554 148.8492 149.1112 149.2913 149.4007 149.4468 149.6010 149.8769 150.0344 150.1832 150.3183 150.5702 150.6438 150.7610 151.1920 151.2681 151.4459 151.7443 152.1213 152.5802 152.8862 153.2296 153.5709 153.7586 153.9230 154.1783 154.9078 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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 0.440811 -0.193691 -0.284565 -0.296107 -0.278810 -0.093896 -0.129515 -0.416574 -0.377581 -0.089562 -0.077774 -0.109404 0.061324 -0.222435 -0.200464 0.274449 -0.200386 -0.172419 0.161069 -0.144618 0.179955 0.012606 -0.253039 0.259158 -0.179924 -0.216414 -0.076057 -0.089786 -0.152537 0.079619 0.074286 0.080953 0.069551 0.100585 0.098414 0.095988 0.091587 0.095289 0.090941 0.069833 0.083748 0.102842 0.110587 0.110812 0.104556 0.123621 0.107785 0.119978 0.083268 0.100070 0.082443 0.089671 0.084004 0.128265 0.124454 0.117707 0.123192 0.122136 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 13.5592 9.1937 8.2846 8.2961 6.2788 6.0939 6.1295 6.4166 6.3776 6.0896 6.0778 6.1094 5.9387 6.2224 6.2005 5.7256 6.2004 6.1724 5.8389 6.1446 5.8200 5.9874 6.2530 5.7408 6.1799 6.2164 6.0761 6.0898 6.1525 0.9204 0.9257 0.9190 0.9304 0.8994 0.9016 0.9040 0.9084 0.9047 0.9091 0.9302 0.9163 0.8972 0.8894 0.8892 0.8954 0.8764 0.8922 0.8800 0.9167 0.8999 0.9176 0.9103 0.9160 0.8717 0.8755 0.8823 0.8768 0.8779 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 0.4408 -0.1937 -0.2846 -0.2961 -0.2788 -0.0939 -0.1295 -0.4166 -0.3776 -0.0896 -0.0778 -0.1094 0.0613 -0.2224 -0.2005 0.2744 -0.2004 -0.1724 0.1611 -0.1446 0.1800 0.0126 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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 -0.031025067 -1510.081035685428 -17.13659 16.66091 -0.47568 32.35391 -31.25325 1.10066 3.53082 -3.20502 0.32580 1.24252 3.15824