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:-4.0726,1.5473,.784;2.0558,-4.087,-.9347;1.9356,2.0522,1.2458;1.924,-1.7307,.4252;-4.5064,-.3014,.9869;-3.3509,-1.28,.7749;-2.2122,1.7865,.9053;-4.9293,2.5121,2.1588;-4.6749,2.1793,-.8876;-2.8104,-1.2936,-.656;-1.5207,1.5259,2.0946;-1.4396,2.1674,-.1885;-1.5189,-2.0532,-.7689;-.1468,1.6277,2.183;-.0558,2.2791,-.1258;.6073,2.004,1.0676;-.3698,-1.5328,-.1748;-1.4295,-3.2731,-1.4253;.8282,-2.2181,-.2225;-.2276,-3.9682,-1.4905;.8906,-3.4375,-.8867;2.7843,2.4638,.1896;2.8194,3.9708,.0195;2.9334,-1.1724,-.2938;2.826,-.8309,-1.6356;4.1131,-.926,.3998;3.9121,-.2505,-2.2778;5.1846,-.3454,-.2544;5.0936,-.004,-1.598;-4.911,-.445,1.9935;-5.3315,-.5443,.3078;-3.6598,-2.2955,1.0399;-2.5351,-1.0318,1.4583;-4.7515,3.5841,2.0662;-6.0092,2.3533,2.1419;-4.5745,2.2078,3.1451;-4.2472,1.6224,-1.7233;-5.7594,2.0824,-.9631;-4.4341,3.2334,-1.0337;-3.5605,-1.7181,-1.3288;-2.6415,-.2678,-.9957;-2.0659,1.2272,2.9839;-1.917,2.3858,-1.1371;.365,1.4115,3.1119;.4826,2.5755,-1.0155;-.4022,-.5809,.3426;-2.3085,-3.6962,-1.8951;-.1595,-4.9199,-2.0004;2.5194,1.9599,-.7452;3.7719,2.0948,.4626;1.8512,4.3847,-.2616;3.1371,4.4587,.9406;3.533,4.234,-.7621;1.9097,-1.0088,-2.183;4.179,-1.1948,1.4457;3.8257,.0078,-3.3252;6.1016,-.163,.2909;5.9363,.4426,-2.1079; 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 2983.2015270672 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 5.527e-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 0.408 sec Total time needed 0.802 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:-4.0726,1.5473,.784;2.0558,-4.087,-.9347;1.9356,2.0522,1.2458;1.924,-1.7307,.4252;-4.5064,-.3014,.9869;-3.3509,-1.28,.7749;-2.2122,1.7865,.9053;-4.9293,2.5121,2.1588;-4.6749,2.1793,-.8876;-2.8104,-1.2936,-.656;-1.5207,1.5259,2.0946;-1.4396,2.1674,-.1885;-1.5189,-2.0532,-.7689;-.1468,1.6277,2.183;-.0558,2.2791,-.1258;.6073,2.004,1.0676;-.3698,-1.5328,-.1748;-1.4295,-3.2731,-1.4253;.8282,-2.2181,-.2225;-.2276,-3.9682,-1.4905;.8906,-3.4375,-.8867;2.7843,2.4638,.1896;2.8194,3.9708,.0195;2.9334,-1.1724,-.2938;2.826,-.8309,-1.6356;4.1131,-.926,.3998;3.9121,-.2505,-2.2778;5.1846,-.3454,-.2544;5.0936,-.004,-1.598;-4.911,-.445,1.9935;-5.3315,-.5443,.3078;-3.6598,-2.2955,1.0399;-2.5351,-1.0318,1.4583;-4.7515,3.5841,2.0662;-6.0092,2.3533,2.1419;-4.5745,2.2078,3.1451;-4.2472,1.6224,-1.7233;-5.7594,2.0824,-.9631;-4.4341,3.2334,-1.0337;-3.5605,-1.7181,-1.3288;-2.6415,-.2678,-.9957;-2.0659,1.2272,2.9839;-1.917,2.3858,-1.1371;.365,1.4115,3.1119;.4826,2.5755,-1.0155;-.4022,-.5809,.3426;-2.3085,-3.6962,-1.8951;-.1594,-4.9199,-2.0004;2.5194,1.9599,-.7452;3.7719,2.0948,.4626;1.8512,4.3847,-.2616;3.1371,4.4587,.9406;3.533,4.234,-.7621;1.9097,-1.0088,-2.183;4.179,-1.1948,1.4457;3.8257,.0078,-3.3252;6.1016,-.163,.2909;5.9363,.4426,-2.1079; 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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131.2167 131.4265 131.5811 131.7742 131.8523 131.9243 132.0401 132.2624 132.3218 132.6545 132.7132 132.9465 133.1302 133.3472 133.4915 133.6424 133.9089 134.5004 134.6979 135.1456 135.2286 135.4329 135.5306 135.7388 135.8442 136.2392 136.3948 136.8012 137.1047 137.3350 137.3888 137.6258 137.8431 138.1361 138.2216 138.3766 138.5188 138.5941 138.6635 138.8731 138.8991 139.1876 139.7809 139.9166 140.2459 140.3174 140.6903 140.8235 141.0532 141.2715 141.5642 141.6211 141.9146 142.0256 142.4498 142.8635 143.1208 143.2133 143.3483 143.5422 143.8174 143.8496 143.9556 144.1924 144.3117 144.3997 144.6979 144.8341 145.1627 145.3504 145.7822 146.1087 146.4453 146.6025 147.2885 147.3263 147.4824 147.5209 147.8383 148.2697 148.3162 148.5156 148.6364 148.8621 148.9414 149.0925 149.2881 149.4389 149.6549 149.7575 150.0850 150.2210 150.4288 150.6677 150.8558 151.0551 151.1257 151.2231 151.5208 151.6561 151.9533 152.1618 152.7104 152.9983 153.2473 153.3296 153.6155 153.7008 154.3710 154.4252 155.1642 155.2365 155.7627 155.8609 156.0810 156.1982 156.3118 156.5226 156.5672 156.8763 157.0306 157.1027 157.4023 157.4471 157.7360 157.9191 158.0309 158.4738 159.1946 159.2726 159.3704 159.8657 160.1722 160.4148 161.0754 161.6483 162.1917 163.7480 163.8162 164.2277 164.8316 165.7909 167.4023 168.4254 170.0840 170.9347 171.8273 172.0439 174.7031 176.0172 178.0689 181.1861 181.7089 182.9773 185.9298 186.9798 187.5624 188.1019 188.8616 189.5135 189.7449 190.6518 191.0781 191.7875 192.4330 193.1585 194.5198 196.2056 196.6221 200.1497 201.7973 202.9719 206.6313 207.7325 208.4481 212.9968 230.4063 236.3066 241.6150 248.3910 249.5059 337.8422 618.9337 622.4417 625.3833 629.7481 630.4096 632.3883 632.9979 633.3689 634.5432 634.7500 635.3104 635.8340 636.2882 637.1469 637.2641 638.1645 640.8968 641.9388 643.0801 643.8758 645.6024 646.3397 654.2378 656.2942 658.5803 1214.6640 1216.6890 1564.5924 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 0.440524 -0.195430 -0.289431 -0.288200 -0.280064 -0.110383 -0.076194 -0.412224 -0.403829 -0.109201 -0.129948 -0.176332 0.013860 -0.203961 -0.176927 0.304011 -0.084866 -0.100055 0.034198 -0.180023 0.274088 0.015665 -0.252554 0.283889 -0.150078 -0.167617 -0.158875 -0.153545 -0.122231 0.096154 0.078528 0.088438 0.080868 0.096051 0.093016 0.088043 0.090714 0.100016 0.102475 0.082731 0.076172 0.108829 0.118241 0.111875 0.104407 0.056673 0.107872 0.119864 0.067393 0.114757 0.085642 0.091116 0.084131 0.121187 0.117930 0.124763 0.124663 0.123182 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 13.5595 9.1954 8.2894 8.2882 6.2801 6.1104 6.0762 6.4122 6.4038 6.1092 6.1299 6.1763 5.9861 6.2040 6.1769 5.6960 6.0849 6.1001 5.9658 6.1800 5.7259 5.9843 6.2526 5.7161 6.1501 6.1676 6.1589 6.1535 6.1222 0.9038 0.9215 0.9116 0.9191 0.9039 0.9070 0.9120 0.9093 0.9000 0.8975 0.9173 0.9238 0.8912 0.8818 0.8881 0.8956 0.9433 0.8921 0.8801 0.9326 0.8852 0.9144 0.9089 0.9159 0.8788 0.8821 0.8752 0.8753 0.8768 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 0.4405 -0.1954 -0.2894 -0.2882 -0.2801 -0.1104 -0.0762 -0.4122 -0.4038 -0.1092 -0.1299 -0.1763 0.0139 -0.2040 -0.1769 0.3040 -0.0849 -0.1001 0.0342 -0.1800 0.2741 0.0157 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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 -0.034765910 -1510.082094087744 -21.81841 21.45513 -0.36329 25.41934 -24.85638 0.56296 0.70121 -1.28268 -0.58148 0.88714 2.25493