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:-3.747,1.3608,.2329;1.9996,-2.7193,1.4672;2.0591,2.3727,1.5874;1.976,-2.4202,-1.224;-3.9662,-.5002,-.0289;-3.3431,-1.0299,-1.3244;-1.9417,1.6651,.6587;-4.8593,1.9193,1.6497;-4.2004,2.3113,-1.3315;-2.9133,-2.5048,-1.2497;-1.2041,.7252,1.3756;-1.2747,2.8432,.3051;-1.6132,-2.6617,-.511;.1265,.9213,1.718;.048,3.0652,.638;.7682,2.0981,1.3422;-.4141,-2.4735,-1.1951;-1.5559,-2.9196,.854;.8033,-2.5123,-.5403;-.3427,-2.9429,1.531;.8242,-2.7204,.8324;2.883,1.3616,2.1387;4.3084,1.8595,2.118;2.576,-1.2043,-1.3862;1.9199,.006,-1.2112;3.9078,-1.2351,-1.783;2.612,1.1882,-1.4427;4.5822,-.0481,-2.0073;3.9389,1.1712,-1.8389;-3.5237,-.9991,.8397;-5.0275,-.7644,.0059;-2.467,-.4379,-1.6095;-4.0607,-.9066,-2.139;-5.9138,1.7488,1.4253;-4.6282,1.3835,2.5716;-4.7351,2.9832,1.8566;-3.5635,2.038,-2.1737;-5.2337,2.1155,-1.6232;-4.1101,3.3899,-1.1915;-3.7011,-3.0943,-.774;-2.7999,-2.9009,-2.2618;-1.6585,-.2106,1.6767;-1.7942,3.6136,-.2537;.6467,.1444,2.2615;.5442,3.9836,.3498;-.4186,-2.3007,-2.2651;-2.4692,-3.1063,1.4051;-.3016,-3.1361,2.595;2.7987,.4392,1.5534;2.5693,1.1345,3.1651;4.4176,2.7823,2.6873;4.9651,1.1107,2.56;4.6423,2.0364,1.0963;.8836,.0456,-.901;4.403,-2.1888,-1.9093;2.0951,2.1291,-1.3121;5.6199,-.0779,-2.3126;4.4671,2.098,-2.0175; 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 3031.9881458048 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 5.405e-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 0.434 sec Total time needed 0.831 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:-3.747,1.3608,.2329;1.9996,-2.7193,1.4672;2.0591,2.3727,1.5874;1.976,-2.4202,-1.224;-3.9662,-.5002,-.0289;-3.3431,-1.0299,-1.3244;-1.9417,1.6651,.6587;-4.8593,1.9193,1.6497;-4.2004,2.3113,-1.3315;-2.9133,-2.5047,-1.2497;-1.2041,.7252,1.3756;-1.2747,2.8432,.3051;-1.6132,-2.6617,-.511;.1265,.9213,1.718;.048,3.0652,.638;.7682,2.0981,1.3422;-.4141,-2.4735,-1.1951;-1.5559,-2.9196,.854;.8033,-2.5123,-.5403;-.3427,-2.9429,1.531;.8242,-2.7204,.8324;2.883,1.3616,2.1387;4.3084,1.8595,2.118;2.576,-1.2043,-1.3862;1.9199,.006,-1.2112;3.9078,-1.2351,-1.783;2.6119,1.1882,-1.4427;4.5822,-.0481,-2.0073;3.9389,1.1712,-1.8389;-3.5237,-.9991,.8397;-5.0275,-.7644,.0059;-2.467,-.4379,-1.6095;-4.0607,-.9066,-2.139;-5.9138,1.7488,1.4253;-4.6282,1.3835,2.5716;-4.7351,2.9832,1.8566;-3.5635,2.038,-2.1737;-5.2337,2.1155,-1.6232;-4.1101,3.3899,-1.1915;-3.7011,-3.0943,-.774;-2.7999,-2.9009,-2.2618;-1.6585,-.2106,1.6767;-1.7942,3.6136,-.2537;.6467,.1444,2.2615;.5442,3.9836,.3498;-.4186,-2.3007,-2.2651;-2.4692,-3.1063,1.4051;-.3016,-3.1361,2.595;2.7987,.4392,1.5534;2.5693,1.1345,3.1651;4.4176,2.7823,2.6873;4.9651,1.1107,2.56;4.6423,2.0364,1.0963;.8836,.0456,-.9009;4.403,-2.1888,-1.9093;2.0951,2.1291,-1.3121;5.6199,-.0779,-2.3126;4.4671,2.098,-2.0175; 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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131.2659 131.3715 131.5860 131.6861 131.8395 132.0555 132.0832 132.2899 132.3399 132.5702 132.7194 132.9217 133.0696 133.1546 133.4172 133.6371 133.9990 134.1389 134.5672 134.6239 134.9462 135.0990 135.1715 135.3541 135.4861 135.6886 136.0734 136.1380 136.2422 136.3645 136.6949 136.9593 137.0085 137.2739 137.8519 138.2661 138.4439 138.4917 138.6750 138.9889 139.0578 139.2332 139.4763 139.5895 139.6773 139.8944 140.2214 140.4350 140.7036 140.7769 141.1703 141.3321 141.6986 141.7893 141.9377 142.2407 142.6491 142.8262 143.1021 143.2845 143.5186 143.6420 143.8511 144.0277 144.1127 144.2410 144.7810 144.8506 145.1080 145.1811 145.2949 145.4957 145.7916 146.2297 146.4707 146.8971 147.1958 147.4317 147.5670 147.9426 148.3609 148.4645 148.5097 148.7336 148.8676 148.9148 148.9717 149.2274 149.3578 149.5644 149.6318 149.9935 150.1565 150.2706 150.4689 150.6476 150.7777 150.9334 151.2660 151.3660 151.6039 151.6918 152.0811 152.3898 152.4141 152.8645 153.3430 153.5071 153.7370 154.0673 154.1923 154.3098 154.5373 155.0217 155.4380 155.7078 156.1524 156.2493 156.5231 156.5929 156.7769 157.0328 157.2153 157.5200 157.6394 157.9256 158.0428 158.1711 158.4196 158.4972 158.5620 159.0554 159.2266 159.9084 160.5569 161.6216 161.7746 162.0357 163.0220 163.4437 164.5672 165.0211 166.0668 166.9087 169.3780 169.7885 170.9621 171.8526 172.0784 174.3361 175.9309 178.5413 180.0466 181.2668 182.4100 185.8273 185.9742 187.6600 188.2368 189.1530 189.2539 189.5356 190.3588 190.8393 191.5048 192.4361 192.9323 193.5258 195.8539 197.2641 199.7604 201.1386 203.7015 206.4123 206.9667 208.4009 212.7024 230.1502 236.1870 241.7255 248.1852 249.1926 338.2198 620.0889 621.2088 623.6790 630.2165 630.8030 632.3837 633.2387 633.3256 634.5534 634.9065 635.1724 636.2861 637.3853 637.4512 637.6281 638.8169 639.3145 641.2102 642.3626 643.3307 644.9681 646.8781 654.6717 655.8805 658.8701 1215.1933 1215.9439 1565.4277 -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 0.416737 -0.199557 -0.284377 -0.301430 -0.273056 -0.128420 -0.137687 -0.377242 -0.410101 -0.119323 -0.077859 -0.027011 0.173133 -0.250474 -0.267522 0.287146 -0.245946 -0.271153 0.221492 -0.129456 0.165158 0.023657 -0.255024 0.289081 -0.183414 -0.205959 -0.107858 -0.068735 -0.206109 0.063982 0.092105 0.076715 0.088025 0.089067 0.091875 0.093723 0.104273 0.099559 0.093818 0.083478 0.090113 0.114183 0.103058 0.108175 0.119295 0.117638 0.127707 0.126441 0.088383 0.100965 0.088232 0.079869 0.083198 0.121818 0.121136 0.132890 0.123297 0.128290 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 13.5833 9.1996 8.2844 8.3014 6.2731 6.1284 6.1377 6.3772 6.4101 6.1193 6.0779 6.0270 5.8269 6.2505 6.2675 5.7129 6.2459 6.2712 5.7785 6.1295 5.8348 5.9763 6.2550 5.7109 6.1834 6.2060 6.1079 6.0687 6.2061 0.9360 0.9079 0.9233 0.9120 0.9109 0.9081 0.9063 0.8957 0.9004 0.9062 0.9165 0.9099 0.8858 0.8969 0.8918 0.8807 0.8824 0.8723 0.8736 0.9116 0.8990 0.9118 0.9201 0.9168 0.8782 0.8789 0.8671 0.8767 0.8717 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 0.4167 -0.1996 -0.2844 -0.3014 -0.2731 -0.1284 -0.1377 -0.3772 -0.4101 -0.1193 -0.0779 -0.0270 0.1731 -0.2505 -0.2675 0.2871 -0.2459 -0.2712 0.2215 -0.1295 0.1652 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1.0053 0.9851 0.9914 1.0067 1.0081 1.0114 1.0090 1.0165 1.0048 0.9974 1.0006 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9372 1.0390 0.9749 0.9661 1.0501 1.1226 0.8806 0.9193 1.0030 0.9126 0.9906 0.9791 0.9177 1.0101 0.9922 1.3405 1.3126 0.9719 0.9734 0.9749 0.9711 0.9734 0.9770 0.8748 1.0155 1.0189 1.4252 0.9626 1.4858 0.9782 1.3379 1.3181 1.2930 0.9824 1.3481 0.9917 1.4323 0.9788 1.3916 0.9993 1.3589 1.4346 0.9902 0.9741 0.9791 0.9751 0.9963 0.9918 0.9877 1.3330 1.3952 1.3593 0.9726 1.4691 0.9748 1.4301 0.9818 1.4011 0.9799 0.9936 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 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 -0.036720013 -1510.085174532912 -18.72564 18.19092 -0.53472 16.00228 -16.09339 -0.09112 -0.53379 0.57319 0.03940 0.54385 1.38237