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:-3.5495,1.5347,-.2925;1.9254,-3.4404,-1.551;2.1576,3.2047,.8101;1.6871,-2.0803,.8059;-3.5513,-.3503,-.4909;-3.4993,-1.1187,.8292;-1.8013,2.0999,.1034;-4.7204,2.0224,1.1034;-4.1122,2.3281,-1.9065;-3.1729,-2.6052,.6657;-1.166,1.7404,1.2915;-1.046,2.8555,-.7998;-1.8131,-2.8451,.067;.152,2.0765,1.5672;.2612,3.2206,-.5398;.8805,2.8246,.6458;-.6725,-2.339,.6891;-1.6578,-3.5453,-1.1217;.5849,-2.5354,.15;-.4014,-3.7523,-1.6771;.7088,-3.2498,-1.0372;2.9003,2.6583,1.8826;4.3069,3.2024,1.8056;2.4645,-1.1362,.1937;3.8129,-1.1302,.5239;1.9474,-.1952,-.6861;4.6512,-.187,-.0476;2.8018,.7372,-1.2554;4.1533,.7437,-.949;-4.4343,-.6623,-1.0593;-2.6889,-.6125,-1.1129;-4.4566,-1.0225,1.3482;-2.7591,-.6772,1.5029;-4.7759,3.1063,1.2121;-5.7327,1.6563,.9218;-4.3985,1.6192,2.0653;-3.4914,2.0246,-2.7511;-5.1373,2.0362,-2.1408;-4.0908,3.4178,-1.8549;-3.2328,-3.0949,1.6426;-3.9341,-3.0783,.04;-1.7039,1.1763,2.0456;-1.4846,3.1725,-1.7389;.5918,1.7493,2.4993;.8221,3.8121,-1.2526;-.7478,-1.78,1.6141;-2.5293,-3.9406,-1.628;-.2824,-4.3038,-2.6002;2.9088,1.5641,1.8158;2.4469,2.9319,2.8433;4.7815,2.9244,.8659;4.3187,4.2884,1.8946;4.9053,2.791,2.6184;4.1963,-1.8706,1.2136;.8904,-.1718,-.9198;5.7037,-.1902,.2048;2.395,1.4715,-1.9373;4.8111,1.4727,-1.403; 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 2998.3145973947 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 5.786e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.421 sec Total time needed 0.814 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:-3.5495,1.5347,-.2925;1.9254,-3.4404,-1.551;2.1576,3.2047,.8101;1.6871,-2.0803,.8059;-3.5513,-.3503,-.4909;-3.4993,-1.1187,.8292;-1.8013,2.0999,.1034;-4.7204,2.0224,1.1034;-4.1122,2.3281,-1.9065;-3.1729,-2.6052,.6657;-1.166,1.7404,1.2915;-1.046,2.8555,-.7998;-1.8131,-2.8451,.067;.152,2.0765,1.5672;.2612,3.2206,-.5398;.8805,2.8246,.6458;-.6725,-2.339,.6891;-1.6578,-3.5453,-1.1217;.5849,-2.5354,.15;-.4014,-3.7523,-1.6771;.7088,-3.2498,-1.0372;2.9003,2.6583,1.8826;4.3069,3.2024,1.8056;2.4645,-1.1362,.1937;3.8129,-1.1302,.5239;1.9474,-.1952,-.6861;4.6512,-.187,-.0476;2.8018,.7372,-1.2554;4.1533,.7437,-.949;-4.4343,-.6623,-1.0593;-2.6889,-.6125,-1.1129;-4.4566,-1.0225,1.3482;-2.7591,-.6772,1.5029;-4.7759,3.1063,1.2121;-5.7327,1.6563,.9218;-4.3985,1.6192,2.0653;-3.4914,2.0246,-2.7511;-5.1373,2.0362,-2.1408;-4.0908,3.4178,-1.8549;-3.2328,-3.0949,1.6426;-3.9341,-3.0783,.04;-1.7039,1.1763,2.0456;-1.4846,3.1725,-1.7389;.5918,1.7493,2.4993;.8221,3.8121,-1.2526;-.7478,-1.78,1.6141;-2.5293,-3.9406,-1.628;-.2824,-4.3038,-2.6002;2.9088,1.5642,1.8158;2.4469,2.9319,2.8433;4.7815,2.9244,.8659;4.3187,4.2884,1.8946;4.9053,2.791,2.6184;4.1963,-1.8706,1.2136;.8904,-.1718,-.9198;5.7037,-.1902,.2048;2.395,1.4715,-1.9373;4.8111,1.4727,-1.403; 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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131.2133 131.4087 131.5621 131.7835 131.8860 131.9693 132.0198 132.2411 132.5089 132.7268 132.9699 133.0339 133.2083 133.5642 133.8663 134.0567 134.2124 134.3867 134.6450 134.7968 135.0549 135.1513 135.6216 135.7378 135.8320 136.0928 136.2319 136.3718 136.4626 136.8286 136.9614 137.4945 137.7366 137.9361 138.0325 138.3364 138.4131 138.8342 138.9348 138.9850 139.0696 139.3562 139.5968 139.7171 139.8754 140.1423 140.2780 140.3330 140.4109 141.2642 141.3790 141.7692 141.8361 142.1843 142.6463 142.8549 143.0626 143.1441 143.2370 143.4738 143.6208 143.6967 143.9991 144.2338 144.5981 144.6647 144.8401 144.9606 144.9938 145.4697 145.6586 146.2653 146.4376 146.7137 147.0411 147.2533 147.5258 147.6529 147.9280 148.1949 148.3230 148.4265 148.6439 148.7540 148.8603 149.0915 149.1203 149.4919 149.5688 149.7124 149.9625 150.0613 150.2493 150.3600 150.7106 150.8765 151.0843 151.1913 151.2840 151.5660 152.0971 152.1777 152.3137 152.7260 152.8911 153.3675 153.8325 154.0961 154.2909 154.3146 154.8093 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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 0.439683 -0.195420 -0.282516 -0.304173 -0.227603 -0.125930 -0.118329 -0.387839 -0.438400 -0.129348 -0.158408 -0.029651 -0.002390 -0.208673 -0.293415 0.332027 -0.192195 -0.113110 0.128220 -0.159551 0.267668 0.015149 -0.268605 0.215412 -0.165051 -0.079882 -0.126174 -0.149846 -0.159428 0.077774 0.086242 0.089161 0.053275 0.103639 0.096982 0.091451 0.093869 0.096154 0.098473 0.099049 0.071094 0.118898 0.113164 0.100880 0.115157 0.106109 0.107285 0.121495 0.093984 0.097709 0.088887 0.092738 0.080860 0.120435 0.127351 0.122823 0.123477 0.129362 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 13.5603 9.1954 8.2825 8.3042 6.2276 6.1259 6.1183 6.3878 6.4384 6.1293 6.1584 6.0297 6.0024 6.2087 6.2934 5.6680 6.1922 6.1131 5.8718 6.1596 5.7323 5.9849 6.2686 5.7846 6.1651 6.0799 6.1262 6.1498 6.1594 0.9222 0.9138 0.9108 0.9467 0.8964 0.9030 0.9085 0.9061 0.9038 0.9015 0.9010 0.9289 0.8811 0.8868 0.8991 0.8848 0.8939 0.8927 0.8785 0.9060 0.9023 0.9111 0.9073 0.9191 0.8796 0.8726 0.8772 0.8765 0.8706 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 0.4397 -0.1954 -0.2825 -0.3042 -0.2276 -0.1259 -0.1183 -0.3878 -0.4384 -0.1293 -0.1584 -0.0297 -0.0024 -0.2087 -0.2934 0.3320 -0.1922 -0.1131 0.1282 -0.1596 0.2677 0.0151 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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 -0.035298566 -1510.084166563759 -17.91749 17.46958 -0.44791 19.52029 -19.46113 0.05916 6.65667 -6.41291 0.24376 0.51336 1.30487