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:-3.8782,-.0646,1.4343;2.6277,.2308,-.4464;.812,3.737,1.6352;1.65,-2.3347,-.4466;-3.5468,-1.1119,-.1036;-3.5578,-.2868,-1.3965;-2.4338,1.1272,1.5646;-3.9471,-1.172,2.9576;-5.488,.8982,1.2545;-2.5334,-.7563,-2.4375;-2.5635,2.5063,1.3794;-1.1461,.6444,1.7884;-1.1248,-.5122,-1.971;-1.473,3.3548,1.4114;-.0365,1.4753,1.8334;-.1951,2.844,1.6353;-.3287,-1.5492,-1.4981;-.6105,.781,-1.9419;.9362,-1.3074,-.9834;.6554,1.0378,-1.4444;1.4142,-.0059,-.9601;2.1306,3.2829,1.8634;3.0531,4.4774,1.8022;2.8599,-2.6693,-.9838;3.713,-3.401,-.1684;3.232,-2.3465,-2.281;4.9456,-3.8024,-.6538;4.4729,-2.752,-2.7508;5.336,-3.4772,-1.9453;-2.559,-1.5598,.0514;-4.2413,-1.953,-.1814;-3.3553,.7696,-1.1892;-4.5569,-.314,-1.8379;-3.0156,-1.7238,3.0947;-4.1131,-.5896,3.8647;-4.7509,-1.9066,2.885;-5.6631,1.5534,2.1094;-5.497,1.5192,.3572;-6.3411,.2215,1.1858;-2.6821,-1.818,-2.65;-2.705,-.2246,-3.3774;-3.5417,2.9394,1.2041;-.9809,-.4188,1.9284;-1.5954,4.4203,1.264;.9371,1.0383,2.0077;-.6932,-2.5694,-1.5101;-1.2115,1.6081,-2.2983;1.0453,2.0462,-1.4085;2.4198,2.5402,1.1108;2.204,2.7962,2.8433;4.081,4.1584,1.9729;3.0096,4.962,.8274;2.7976,5.2142,2.563;3.4059,-3.6466,.8397;2.5664,-1.7897,-2.9277;5.6084,-4.369,-.0131;4.7615,-2.4961,-3.7617;6.3021,-3.7872,-2.3192; 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 2939.2474009980 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 5.533e-06 Time for diagonalization 0.389 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.451 sec Total time needed 0.847 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:-3.8782,-.0646,1.4343;2.6277,.2308,-.4464;.812,3.737,1.6352;1.65,-2.3347,-.4466;-3.5468,-1.1119,-.1036;-3.5578,-.2868,-1.3965;-2.4338,1.1272,1.5646;-3.9471,-1.172,2.9576;-5.488,.8982,1.2545;-2.5334,-.7563,-2.4375;-2.5635,2.5063,1.3794;-1.1461,.6444,1.7884;-1.1248,-.5122,-1.971;-1.473,3.3548,1.4114;-.0365,1.4753,1.8334;-.1951,2.844,1.6353;-.3287,-1.5492,-1.4981;-.6105,.781,-1.9419;.9362,-1.3074,-.9834;.6554,1.0378,-1.4444;1.4142,-.0059,-.9601;2.1306,3.2829,1.8634;3.0531,4.4774,1.8022;2.8599,-2.6693,-.9838;3.713,-3.401,-.1684;3.232,-2.3465,-2.281;4.9456,-3.8024,-.6538;4.4729,-2.752,-2.7508;5.336,-3.4772,-1.9453;-2.559,-1.5598,.0514;-4.2413,-1.953,-.1814;-3.3553,.7696,-1.1892;-4.5569,-.314,-1.8379;-3.0156,-1.7238,3.0947;-4.1131,-.5896,3.8647;-4.7509,-1.9066,2.885;-5.6631,1.5534,2.1094;-5.497,1.5192,.3572;-6.3411,.2215,1.1858;-2.6821,-1.818,-2.65;-2.705,-.2246,-3.3774;-3.5417,2.9394,1.2041;-.9809,-.4188,1.9284;-1.5954,4.4203,1.264;.9371,1.0383,2.0077;-.6932,-2.5694,-1.5101;-1.2115,1.6081,-2.2983;1.0453,2.0462,-1.4085;2.4198,2.5402,1.1108;2.204,2.7962,2.8433;4.081,4.1584,1.9729;3.0096,4.962,.8274;2.7976,5.2142,2.563;3.4059,-3.6466,.8397;2.5664,-1.7897,-2.9277;5.6084,-4.369,-.0131;4.7615,-2.4961,-3.7617;6.3021,-3.7872,-2.3192; 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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131.1203 131.2736 131.4672 131.5622 131.7068 131.8765 132.0345 132.1210 132.3480 132.5008 132.7106 133.0483 133.1320 133.2568 133.6400 133.9896 134.1426 134.3144 134.3730 134.7782 135.0403 135.1280 135.3300 135.4479 135.6097 135.9036 136.0473 136.0655 136.7442 136.8428 136.9902 137.2204 137.8052 138.0017 138.0985 138.3034 138.3390 138.4585 138.5885 138.7588 139.1401 139.2093 139.2622 139.5827 139.9686 140.0714 140.1864 140.3818 141.0871 141.1579 141.2330 141.4793 141.8494 142.0533 142.4225 142.7796 142.9391 143.1032 143.4438 143.4852 143.6142 143.8120 144.1291 144.2179 144.3262 144.3943 144.4488 144.6485 144.6984 145.0744 145.4462 146.0022 146.5015 146.6895 146.7317 147.0935 147.4422 147.6621 147.8132 148.0547 148.1529 148.2235 148.3485 148.4264 148.5410 148.7089 149.0137 149.2110 149.4191 149.5257 149.7180 149.8508 150.1238 150.2808 150.4256 150.6054 150.7300 151.0078 151.3023 151.6165 151.7778 152.1143 152.3151 152.5023 153.1653 153.2329 153.4578 153.5922 153.6705 153.9771 154.2531 154.5983 155.1921 155.2504 155.7245 156.0570 156.2149 156.3506 156.7243 156.7910 156.9113 156.9857 157.1061 157.5481 157.7823 157.9142 158.0543 158.2476 158.2963 158.6859 158.8368 159.3300 159.6317 160.1597 161.5039 162.1094 162.2888 163.1226 163.3340 164.0601 164.7240 165.4505 168.6459 169.1718 169.7114 170.7213 171.3800 171.9002 174.2922 175.1596 177.1292 179.9539 180.5233 183.0867 185.9422 186.8229 187.4114 188.5030 188.9111 189.0625 189.7458 190.3464 190.4659 191.6661 192.3748 192.9542 193.0409 195.5226 196.5000 200.0433 201.9704 203.6508 206.4190 207.1385 208.0851 212.7462 230.6164 236.3075 241.8431 248.7625 249.5999 339.0607 618.7725 620.3486 624.7889 630.3107 630.6868 631.8035 633.1915 633.2509 634.4465 634.9201 635.5019 636.1387 637.0647 637.4403 638.0234 638.5356 639.8355 640.2346 642.7654 643.3136 645.8526 646.4414 654.6473 656.2495 658.3154 1214.2682 1215.6905 1567.2746 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 0.424221 -0.208904 -0.285457 -0.302987 -0.250501 -0.111740 -0.099231 -0.392175 -0.410337 -0.128583 -0.054537 -0.146547 0.118788 -0.252432 -0.239316 0.328354 -0.258090 -0.185619 0.191044 -0.127867 0.206121 0.042842 -0.255344 0.280295 -0.224101 -0.148030 -0.089091 -0.131434 -0.147628 0.069715 0.087962 0.058089 0.087601 0.088744 0.097001 0.091259 0.102513 0.091648 0.099179 0.078160 0.093493 0.113758 0.102636 0.111197 0.112425 0.117363 0.109766 0.127758 0.072015 0.084490 0.080512 0.082593 0.086362 0.118923 0.125118 0.121939 0.123434 0.122635 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 13.5758 9.2089 8.2855 8.3030 6.2505 6.1117 6.0992 6.3922 6.4103 6.1286 6.0545 6.1465 5.8812 6.2524 6.2393 5.6716 6.2581 6.1856 5.8090 6.1279 5.7939 5.9572 6.2553 5.7197 6.2241 6.1480 6.0891 6.1314 6.1476 0.9303 0.9120 0.9419 0.9124 0.9113 0.9030 0.9087 0.8975 0.9084 0.9008 0.9218 0.9065 0.8862 0.8974 0.8888 0.8876 0.8826 0.8902 0.8722 0.9280 0.9155 0.9195 0.9174 0.9136 0.8811 0.8749 0.8781 0.8766 0.8774 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 0.4242 -0.2089 -0.2855 -0.3030 -0.2505 -0.1117 -0.0992 -0.3922 -0.4103 -0.1286 -0.0545 -0.1465 0.1188 -0.2524 -0.2393 0.3284 -0.2581 -0.1856 0.1910 -0.1279 0.2061 0.0428 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0.9909 0.9896 1.0069 1.0066 1.0062 1.0167 1.0103 0.9991 1.0009 1.0008 -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 0.9422 1.0027 0.9743 0.9785 1.0015 1.1133 0.9083 0.9300 0.9895 0.9082 0.9837 0.9807 0.9253 1.0098 0.9960 1.3016 1.3809 0.9738 0.9752 0.9761 0.9775 0.9714 0.9747 0.8883 1.0185 1.0123 1.4949 0.9796 1.4305 0.9673 1.3361 1.3583 1.3778 0.9869 1.2838 0.9810 1.4341 0.9834 1.4198 0.9915 1.3836 1.3793 0.9906 0.9787 0.9692 0.9767 0.9918 0.9921 0.9947 1.3958 1.3570 1.4665 0.9727 1.4287 0.9581 1.4152 0.9773 1.4494 0.9713 0.9778 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 -0.032733209 -1510.081323033389 -19.86116 19.77246 -0.08869 6.08658 -6.04931 0.03727 5.98887 -6.35090 -0.36202 0.37459 0.95213