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:-3.9151,1.2026,.4696;1.4561,-3.3056,-1.9554;1.8078,2.9483,-.3418;1.5363,-.6831,-1.2149;-3.9777,-.6861,.284;-3.6104,-1.5152,1.5155;-2.1664,1.8474,.255;-4.5619,1.6986,2.1701;-5.0045,1.9451,-.8782;-2.1419,-1.4276,1.9392;-1.5277,1.769,-.9884;-1.4155,2.3543,1.3102;-1.1781,-1.9315,.8976;-.2127,2.1457,-1.1623;-.087,2.7372,1.1621;.5311,2.6221,-.0803;-.2207,-1.089,.344;-1.2209,-3.2544,.4652;.6574,-1.5425,-.6271;-.3396,-3.7261,-.4951;.5942,-2.8656,-1.036;2.6683,3.3412,.7095;3.1322,2.1846,1.5751;2.8406,-.6876,-.8314;3.6908,.1385,-1.5583;3.3298,-1.4375,.2292;5.0319,.2019,-1.2261;4.6785,-1.3601,.5508;5.5365,-.5462,-.1697;-5.0014,-.9393,-.0121;-3.3515,-.9822,-.5643;-3.8614,-2.5649,1.3329;-4.2296,-1.2126,2.3648;-4.5792,2.7827,2.2888;-5.5815,1.3396,2.3191;-3.9578,1.2898,2.9822;-4.9912,3.0351,-.8438;-4.6708,1.6489,-1.8743;-6.0421,1.622,-.778;-1.8871,-.3961,2.1937;-2.012,-2.0057,2.859;-2.0643,1.3859,-1.8495;-1.8596,2.4513,2.2944;.2647,2.0571,-2.1291;.4441,3.1153,2.0248;-.1539,-.0563,.6606;-1.9511,-3.9357,.8846;-.3717,-4.7553,-.8267;2.2048,4.1285,1.3151;3.526,3.7938,.2115;3.814,2.5551,2.3416;2.3085,1.6807,2.0797;3.6654,1.4431,.983;3.2912,.7268,-2.3731;2.6757,-2.0739,.81;5.6885,.8456,-1.7964;5.0555,-1.9482,1.3771;6.5859,-.4946,.0862; 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 3025.6179779805 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 5.016e-06 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.424 sec Total time needed 0.819 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:-3.9151,1.2026,.4696;1.4561,-3.3056,-1.9554;1.8078,2.9483,-.3418;1.5363,-.6831,-1.2149;-3.9777,-.6861,.284;-3.6104,-1.5152,1.5155;-2.1664,1.8474,.255;-4.5619,1.6986,2.1701;-5.0045,1.9451,-.8782;-2.1419,-1.4276,1.9392;-1.5277,1.769,-.9884;-1.4155,2.3543,1.3102;-1.1781,-1.9315,.8976;-.2127,2.1457,-1.1623;-.087,2.7372,1.1621;.5311,2.6221,-.0803;-.2207,-1.089,.344;-1.2209,-3.2544,.4652;.6574,-1.5425,-.6271;-.3396,-3.7261,-.4951;.5942,-2.8656,-1.036;2.6683,3.3412,.7095;3.1322,2.1846,1.5751;2.8406,-.6876,-.8314;3.6908,.1385,-1.5583;3.3298,-1.4375,.2292;5.0319,.2019,-1.2261;4.6785,-1.3601,.5508;5.5365,-.5462,-.1697;-5.0014,-.9393,-.0121;-3.3515,-.9822,-.5643;-3.8614,-2.5649,1.3329;-4.2296,-1.2126,2.3648;-4.5792,2.7827,2.2888;-5.5815,1.3396,2.3191;-3.9578,1.2898,2.9822;-4.9912,3.0351,-.8438;-4.6708,1.6489,-1.8743;-6.0421,1.622,-.778;-1.8871,-.3961,2.1937;-2.012,-2.0057,2.859;-2.0643,1.3859,-1.8495;-1.8596,2.4513,2.2944;.2647,2.0571,-2.1291;.4441,3.1153,2.0248;-.1539,-.0563,.6606;-1.9511,-3.9357,.8846;-.3717,-4.7553,-.8267;2.2048,4.1285,1.3151;3.526,3.7938,.2115;3.814,2.5551,2.3416;2.3085,1.6807,2.0797;3.6654,1.4431,.983;3.2912,.7268,-2.3731;2.6757,-2.0739,.81;5.6885,.8456,-1.7964;5.0555,-1.9482,1.3771;6.5859,-.4946,.0862; 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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131.5020 131.7419 131.7994 131.9133 131.9587 132.0126 132.2205 132.6687 132.7383 132.8273 133.0436 133.1624 133.2547 133.3525 133.5498 133.6851 134.0635 134.2403 134.4879 134.7736 134.9825 135.2002 135.4648 135.5979 135.7478 135.9253 136.3605 136.6939 136.8815 137.1535 137.2744 137.6745 137.7318 137.8681 138.3889 138.5608 138.6679 138.7447 138.8789 138.9421 139.0334 139.3054 139.6270 139.8577 139.9722 140.4207 140.5038 140.6360 140.8844 141.3645 141.4895 141.7470 141.9217 142.1210 142.7203 143.0091 143.1694 143.3583 143.6493 143.7725 143.8914 144.0129 144.2184 144.3098 144.6131 144.6821 145.0655 145.2483 145.2852 145.6194 145.8494 146.2880 146.7706 146.8377 147.1327 147.5316 147.6721 147.9957 148.1334 148.4446 148.6311 148.7834 148.8327 148.9145 148.9431 149.1460 149.3753 149.6992 149.8521 150.0574 150.0958 150.1824 150.3522 150.5075 150.8475 151.0401 151.0718 151.2471 151.4342 151.6034 151.8865 152.0140 152.7733 152.9262 153.1122 153.4371 153.5283 153.6861 154.2297 154.5224 154.8195 155.3130 155.5403 155.8913 156.0578 156.3219 156.3629 156.5100 156.8033 156.8793 157.0393 157.2953 157.5177 157.6570 157.6985 158.0134 158.3137 158.4920 159.1984 159.2118 159.8602 159.9166 160.3852 160.6024 160.8393 161.4823 162.2007 163.0787 164.1004 164.5776 164.6360 165.8420 166.8831 168.3475 170.0483 170.8500 171.9027 172.3581 174.7486 176.2439 178.5298 181.4363 181.6630 182.8143 186.4558 187.2038 187.8495 188.2745 188.8193 189.5951 189.7508 190.6343 190.9589 192.0211 192.7447 193.1650 194.3030 196.2653 196.6988 200.1939 202.0473 203.0104 206.6799 207.7620 208.6496 213.0201 230.3502 236.3413 241.6240 248.4447 249.5292 338.2459 619.6587 622.4083 625.2334 630.1531 630.4899 632.5824 633.2865 633.5445 634.6507 634.9339 635.3635 635.9039 637.3521 637.5231 637.7770 638.5794 639.8492 641.2850 643.2812 643.8054 645.9178 647.6657 654.6481 656.3163 658.6168 1214.0749 1217.2245 1564.5728 -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 0.433573 -0.194526 -0.289838 -0.287626 -0.243741 -0.161163 -0.109577 -0.417752 -0.412442 -0.125953 -0.050638 -0.165165 -0.045985 -0.260707 -0.195854 0.329925 -0.061385 -0.090755 0.062132 -0.199945 0.270858 0.016179 -0.225411 0.303544 -0.233551 -0.151650 -0.085115 -0.132146 -0.153671 0.090518 0.083254 0.086229 0.083061 0.109727 0.104796 0.086430 0.097415 0.089273 0.091315 0.075248 0.099934 0.099645 0.116228 0.106510 0.103847 0.108322 0.110658 0.120334 0.081395 0.101315 0.089613 0.084019 0.064784 0.111720 0.117045 0.121458 0.122808 0.121484 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 13.5664 9.1945 8.2898 8.2876 6.2437 6.1612 6.1096 6.4178 6.4124 6.1260 6.0506 6.1652 6.0460 6.2607 6.1959 5.6701 6.0614 6.0908 5.9379 6.1999 5.7291 5.9838 6.2254 5.6965 6.2336 6.1517 6.0851 6.1321 6.1537 0.9095 0.9167 0.9138 0.9169 0.8903 0.8952 0.9136 0.9026 0.9107 0.9087 0.9248 0.9001 0.9004 0.8838 0.8935 0.8962 0.8917 0.8893 0.8797 0.9186 0.8987 0.9104 0.9160 0.9352 0.8883 0.8830 0.8785 0.8772 0.8785 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 0.4336 -0.1945 -0.2898 -0.2876 -0.2437 -0.1612 -0.1096 -0.4178 -0.4124 -0.1260 -0.0506 -0.1652 -0.0460 -0.2607 -0.1959 0.3299 -0.0614 -0.0908 0.0621 -0.1999 0.2709 0.0162 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0.9982 0.9953 1.0169 1.0073 1.0081 1.0221 1.0192 1.0000 1.0017 1.0021 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 0.9534 1.0028 0.9696 0.9707 1.0820 1.1078 0.9134 0.9363 0.9972 0.9151 0.9751 0.9743 0.9132 1.0090 1.0093 1.2937 1.3304 0.9782 0.9744 0.9734 0.9766 0.9752 0.9762 0.8779 1.0228 1.0024 1.4812 0.9890 1.4586 0.9780 1.3428 1.3765 1.3292 1.0045 1.3079 0.9802 1.3666 0.9812 1.4282 0.9708 1.3917 1.4459 0.9819 0.9443 0.9997 0.9838 0.9912 0.9944 0.9874 1.3436 1.3547 1.4523 0.9959 1.4274 0.9662 1.4002 0.9840 1.4502 0.9760 0.9843 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 -0.036306855 -1510.083535256213 -17.99061 17.83983 -0.15077 14.55328 -14.43160 0.12168 17.57882 -16.55624 1.02258 1.04077 2.64543