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:-2.7807,1.3735,.9987;1.0647,-5.2348,-.1413;2.3415,4.0229,-.7898;1.8376,-2.6925,-.6935;-2.8877,-.2959,.1125;-2.7117,-.2135,-1.4015;-1.2223,2.2474,.4311;-2.6949,1.0581,2.8557;-4.2846,2.4385,.5984;-2.734,-1.5732,-2.1054;.0205,1.6095,.5301;-1.2277,3.5286,-.109;-1.714,-2.5559,-1.5913;1.1899,2.2148,.1191;-.0631,4.1621,-.5286;1.1574,3.5044,-.4148;-.3919,-2.1753,-1.381;-2.0665,-3.8718,-1.3105;.5441,-3.0728,-.8954;-1.1365,-4.7864,-.8387;.1638,-4.3789,-.6255;2.3805,5.3256,-1.3286;3.8183,5.6544,-1.6557;2.125,-1.939,.4047;1.2847,-1.8412,1.5072;3.3355,-1.2561,.385;1.6621,-1.048,2.5824;3.6974,-.4716,1.4667;2.862,-.3559,2.5698;-2.1207,-.9517,.539;-3.8437,-.7736,.3559;-1.7788,.3071,-1.6351;-3.5015,.4047,-1.838;-1.8069,.4797,3.1173;-2.6465,1.9933,3.4152;-3.5636,.5031,3.2141;-4.358,2.6664,-.4661;-5.2063,1.93,.8849;-4.262,3.3876,1.1361;-3.7289,-2.015,-2.0054;-2.5797,-1.4198,-3.1783;.0907,.6089,.9419;-2.1615,4.0691,-.2134;2.1362,1.6972,.211;-.1309,5.1603,-.9392;-.0703,-1.1595,-1.5818;-3.0894,-4.1936,-1.4609;-1.4187,-5.8078,-.6208;1.9798,6.0513,-.61;1.7621,5.3883,-2.2325;3.8839,6.6623,-2.0649;4.4448,5.6109,-.7656;4.2235,4.964,-2.3945;.3421,-2.3719,1.5382;3.9812,-1.3431,-.4789;1.0015,-.9724,3.4364;4.6388,.0615,1.4417;3.1438,.2675,3.4069; 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 2915.3363715521 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 5.091e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.402 sec Total time needed 0.798 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:-2.7807,1.3735,.9987;1.0647,-5.2348,-.1413;2.3415,4.0229,-.7898;1.8376,-2.6925,-.6935;-2.8877,-.2959,.1125;-2.7117,-.2135,-1.4015;-1.2223,2.2474,.4311;-2.6949,1.0581,2.8557;-4.2846,2.4385,.5984;-2.734,-1.5732,-2.1054;.0205,1.6095,.5301;-1.2277,3.5286,-.109;-1.714,-2.5559,-1.5913;1.1899,2.2148,.1191;-.0631,4.1621,-.5286;1.1574,3.5044,-.4148;-.3919,-2.1753,-1.381;-2.0665,-3.8718,-1.3105;.5441,-3.0728,-.8954;-1.1365,-4.7864,-.8387;.1638,-4.3789,-.6255;2.3805,5.3256,-1.3286;3.8183,5.6544,-1.6557;2.125,-1.939,.4047;1.2847,-1.8412,1.5072;3.3355,-1.2561,.385;1.6621,-1.048,2.5824;3.6974,-.4716,1.4667;2.862,-.3559,2.5698;-2.1207,-.9517,.539;-3.8437,-.7736,.3559;-1.7788,.3071,-1.6351;-3.5015,.4047,-1.838;-1.8069,.4797,3.1173;-2.6465,1.9933,3.4152;-3.5636,.5031,3.2141;-4.358,2.6664,-.4661;-5.2063,1.93,.8849;-4.262,3.3876,1.1361;-3.7289,-2.015,-2.0054;-2.5797,-1.4198,-3.1783;.0907,.6089,.9419;-2.1615,4.0691,-.2134;2.1362,1.6972,.211;-.1309,5.1603,-.9392;-.0703,-1.1595,-1.5818;-3.0894,-4.1936,-1.4609;-1.4187,-5.8078,-.6208;1.9798,6.0513,-.61;1.7621,5.3883,-2.2325;3.8839,6.6623,-2.0649;4.4448,5.6109,-.7656;4.2235,4.964,-2.3945;.3421,-2.3719,1.5382;3.9812,-1.3431,-.4789;1.0015,-.9724,3.4364;4.6388,.0615,1.4417;3.1438,.2675,3.4069; 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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131.1946 131.2823 131.3625 131.6789 131.8824 132.0210 132.1223 132.3880 132.4361 132.5112 132.8364 133.0313 133.2029 133.3741 133.4966 133.7982 133.8243 134.1424 134.2697 134.7156 134.8915 135.1349 135.2614 135.4823 135.7574 135.8555 136.2295 136.3325 136.7142 136.7979 136.8644 137.2344 137.4718 137.6491 138.1646 138.3113 138.4206 138.6220 138.7036 138.8068 139.0006 139.4229 139.7469 139.9307 139.9589 140.0573 140.3365 140.6628 140.9174 141.1611 141.3591 141.6354 141.9338 142.0129 142.8013 142.9079 142.9329 143.0399 143.4360 143.5629 143.7454 143.8541 144.0944 144.2301 144.3459 144.5675 144.6657 144.8657 144.9643 145.0696 145.3300 146.2044 146.3150 146.8530 146.9983 147.1648 147.5277 147.7058 147.8381 147.9963 148.1836 148.2070 148.5100 148.6930 148.9015 149.2808 149.3506 149.3785 149.5065 149.7560 150.0274 150.0943 150.1952 150.3782 150.5720 150.7293 150.9961 151.0323 151.2707 151.5113 151.8192 151.9733 152.3716 152.6748 153.0781 153.3292 153.5204 153.9396 154.2147 154.2729 154.7392 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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 0.410019 -0.191716 -0.279943 -0.299135 -0.252587 -0.109008 -0.181161 -0.373334 -0.423958 -0.130763 0.000367 -0.041737 0.021150 -0.259581 -0.255658 0.338961 -0.204489 -0.112393 0.162059 -0.166897 0.217539 0.045643 -0.258997 0.267362 -0.145206 -0.183446 -0.149513 -0.133245 -0.126255 0.073984 0.080194 0.080232 0.084616 0.084403 0.095898 0.091674 0.094030 0.098911 0.097131 0.069759 0.094173 0.067983 0.110982 0.112605 0.099878 0.121301 0.107768 0.121539 0.077863 0.077587 0.077739 0.086273 0.086322 0.124660 0.123501 0.124672 0.126704 0.123537 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 13.5900 9.1917 8.2799 8.2991 6.2526 6.1090 6.1812 6.3733 6.4240 6.1308 5.9996 6.0417 5.9789 6.2596 6.2557 5.6610 6.2045 6.1124 5.8379 6.1669 5.7825 5.9544 6.2590 5.7326 6.1452 6.1834 6.1495 6.1332 6.1263 0.9260 0.9198 0.9198 0.9154 0.9156 0.9041 0.9083 0.9060 0.9011 0.9029 0.9302 0.9058 0.9320 0.8890 0.8874 0.9001 0.8787 0.8922 0.8785 0.9221 0.9224 0.9223 0.9137 0.9137 0.8753 0.8765 0.8753 0.8733 0.8765 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 0.4100 -0.1917 -0.2799 -0.2991 -0.2526 -0.1090 -0.1812 -0.3733 -0.4240 -0.1308 0.0004 -0.0417 0.0211 -0.2596 -0.2557 0.3390 -0.2045 -0.1124 0.1621 -0.1669 0.2175 0.0456 -0.2590 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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 -0.032129326 -1510.081702045690 -14.98351 14.31844 -0.66507 33.11758 -32.07361 1.04398 1.43553 -1.67572 -0.24019 1.26091 3.20498