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:-3.9011,1.1593,.6612;1.4473,-3.0295,-2.3141;1.8094,2.9788,-.0962;1.5351,-.5333,-1.24;-3.9953,-.6803,.1993;-3.6448,-1.6811,1.3011;-2.1513,1.8112,.4738;-4.4758,1.4114,2.4402;-5.0296,2.1053,-.5163;-2.1829,-1.6576,1.7543;-1.3751,2.2055,1.5584;-1.5391,1.8577,-.7847;-1.2071,-2.0274,.6691;-.0492,2.6019,1.421;-.2277,2.2521,-.9483;.5402,2.6188,.1594;-.2439,-1.1227,.2353;-1.2454,-3.2861,.0755;.6419,-1.4525,-.777;-.3568,-3.6349,-.9298;.5793,-2.7129,-1.3514;2.6822,3.2959,.9707;3.1949,2.0765,1.7142;2.8396,-.625,-.8644;3.7246,.2283,-1.5143;3.2955,-1.4864,.1245;5.0661,.2095,-1.1763;4.6446,-1.4909,.4526;5.537,-.6497,-.1911;-5.0203,-.8749,-.1346;-3.366,-.8583,-.6795;-3.8908,-2.6926,.963;-4.2776,-1.505,2.1758;-3.8474,.8846,3.1611;-4.4724,2.4681,2.7137;-5.4952,1.0452,2.5765;-5.008,3.1766,-.3127;-4.7302,1.969,-1.5571;-6.0656,1.7718,-.4331;-1.9268,-.6695,2.1443;-2.0681,-2.351,2.593;-1.7964,2.1994,2.5575;-2.0944,1.5624,-1.6685;.5014,2.8884,2.3066;.2283,2.2635,-1.9294;-.1795,-.1378,.6799;-1.9784,-4.0144,.4004;-.387,-4.6141,-1.389;2.2109,4.0093,1.6568;3.5168,3.8185,.5022;2.394,1.496,2.171;3.7476,1.4153,1.0489;3.8703,2.3935,2.5103;3.352,.9015,-2.2746;2.6148,-2.1468,.6452;5.75,.8737,-1.6884;4.9948,-2.1648,1.2235;6.5866,-.663,.0689; 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 3024.5277727597 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 5.040e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.449 sec Total time needed 0.841 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:-3.9011,1.1593,.6612;1.4473,-3.0295,-2.3141;1.8094,2.9788,-.0962;1.5351,-.5333,-1.24;-3.9953,-.6803,.1993;-3.6448,-1.6811,1.3011;-2.1513,1.8112,.4738;-4.4758,1.4114,2.4402;-5.0296,2.1053,-.5163;-2.1829,-1.6576,1.7543;-1.3751,2.2055,1.5584;-1.5391,1.8577,-.7847;-1.2071,-2.0274,.6691;-.0492,2.6019,1.421;-.2277,2.2521,-.9483;.5402,2.6188,.1594;-.2439,-1.1227,.2353;-1.2454,-3.2861,.0755;.6419,-1.4525,-.777;-.3568,-3.6349,-.9298;.5793,-2.7129,-1.3514;2.6822,3.2959,.9707;3.1949,2.0765,1.7142;2.8396,-.625,-.8644;3.7246,.2283,-1.5143;3.2955,-1.4864,.1245;5.0661,.2095,-1.1763;4.6446,-1.4909,.4526;5.537,-.6497,-.1911;-5.0203,-.8749,-.1346;-3.366,-.8583,-.6795;-3.8908,-2.6926,.963;-4.2776,-1.505,2.1758;-3.8474,.8846,3.1611;-4.4724,2.4681,2.7137;-5.4952,1.0452,2.5765;-5.008,3.1766,-.3127;-4.7302,1.969,-1.5571;-6.0656,1.7718,-.4331;-1.9268,-.6695,2.1443;-2.0681,-2.351,2.593;-1.7964,2.1994,2.5575;-2.0944,1.5624,-1.6685;.5014,2.8884,2.3066;.2283,2.2635,-1.9294;-.1795,-.1378,.6799;-1.9784,-4.0144,.4004;-.387,-4.6141,-1.389;2.211,4.0093,1.6568;3.5168,3.8185,.5022;2.394,1.496,2.171;3.7476,1.4153,1.0489;3.8703,2.3935,2.5103;3.352,.9015,-2.2746;2.6148,-2.1468,.6452;5.75,.8737,-1.6884;4.9948,-2.1648,1.2235;6.5866,-.663,.0689; 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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131.5058 131.7469 131.8261 131.8836 131.9442 131.9832 132.2077 132.6273 132.7457 132.7852 133.0673 133.1588 133.2268 133.3530 133.5336 133.7869 134.0228 134.2288 134.4820 134.7805 134.9937 135.1817 135.4641 135.6076 135.7723 135.9429 136.3269 136.6816 136.8369 137.1523 137.3173 137.6528 137.7335 137.8638 138.3888 138.5355 138.6372 138.7161 138.8430 138.9569 139.0061 139.2911 139.5383 139.8379 139.9374 140.4119 140.5064 140.5712 140.8561 141.3772 141.4739 141.7239 141.8676 142.1350 142.6621 142.9394 143.1663 143.3336 143.6259 143.7383 143.8480 143.9909 144.1829 144.3297 144.5712 144.6262 145.0659 145.2382 145.2915 145.5342 145.8392 146.2742 146.7639 146.8294 147.1476 147.5281 147.6213 148.0127 148.1021 148.3981 148.5974 148.7480 148.7941 148.8861 148.9251 149.1683 149.3463 149.6559 149.8228 150.0552 150.0999 150.1922 150.3752 150.4624 150.8384 151.0709 151.0839 151.2576 151.4819 151.6105 151.8130 151.9964 152.7912 152.9222 153.0985 153.4272 153.4645 153.6826 154.2378 154.5493 154.8294 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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 0.431645 -0.194638 -0.290292 -0.287430 -0.244593 -0.160067 -0.107499 -0.418517 -0.411010 -0.122021 -0.163708 -0.057514 -0.038973 -0.193113 -0.259574 0.330738 -0.078709 -0.094729 0.069045 -0.197705 0.269172 0.019274 -0.231883 0.302287 -0.236198 -0.151411 -0.084395 -0.132162 -0.151847 0.091073 0.083613 0.086262 0.082866 0.087782 0.108584 0.105160 0.096032 0.089949 0.090518 0.073271 0.100097 0.115257 0.099940 0.103900 0.106869 0.113293 0.110446 0.120164 0.080034 0.100874 0.083728 0.069942 0.089911 0.111743 0.118395 0.121870 0.122657 0.121597 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 13.5684 9.1946 8.2903 8.2874 6.2446 6.1601 6.1075 6.4185 6.4110 6.1220 6.1637 6.0575 6.0390 6.1931 6.2596 5.6693 6.0787 6.0947 5.9310 6.1977 5.7308 5.9807 6.2319 5.6977 6.2362 6.1514 6.0844 6.1322 6.1518 0.9089 0.9164 0.9137 0.9171 0.9122 0.8914 0.8948 0.9040 0.9101 0.9095 0.9267 0.8999 0.8847 0.9001 0.8961 0.8931 0.8867 0.8896 0.8798 0.9200 0.8991 0.9163 0.9301 0.9101 0.8883 0.8816 0.8781 0.8773 0.8784 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 0.4316 -0.1946 -0.2903 -0.2874 -0.2446 -0.1601 -0.1075 -0.4185 -0.4110 -0.1220 -0.1637 -0.0575 -0.0390 -0.1931 -0.2596 0.3307 -0.0787 -0.0947 0.0690 -0.1977 0.2692 0.0193 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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 -0.036193009 -1510.083291028790 -17.81519 17.67382 -0.14137 12.60965 -12.60838 0.00127 19.11800 -18.10831 1.00969 1.01954 2.59146