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:-3.218,.3382,1.8344;2.3592,-.2565,-2.1971;.9619,3.5423,-1.12;1.8595,-2.7283,-1.1485;-3.2016,-1.2813,.858;-3.7106,-1.103,-.5787;-1.9246,1.4241,1.0152;-2.7521,.0214,3.632;-4.9113,1.1585,1.7424;-2.9684,-1.9578,-1.6109;-2.2377,2.4577,.1292;-.5716,1.1448,1.1903;-1.5379,-1.5231,-1.7862;-1.2598,3.1581,-.5528;.4292,1.8301,.5192;.0867,2.8424,-.374;-.4796,-2.3273,-1.3782;-1.2464,-.274,-2.3283;.8348,-1.908,-1.5179;.0602,.1592,-2.4739;1.0906,-.6632,-2.0715;2.3527,3.3243,-.9695;2.9268,3.9885,.2675;2.6317,-2.3632,-.0846;2.1849,-1.5029,.9089;3.8994,-2.9246,-.0086;3.0207,-1.1987,1.9737;4.7195,-2.6165,1.0635;4.2899,-1.7484,2.058;-2.1586,-1.6176,.8496;-3.7623,-2.0705,1.3659;-3.6318,-.0574,-.8965;-4.777,-1.3374,-.6187;-2.7117,.9504,4.202;-3.4774,-.6325,4.1193;-1.7768,-.4594,3.724;-5.2411,1.3117,.7134;-5.6687,.5447,2.2325;-4.9126,2.1318,2.2353;-3.0061,-3.0091,-1.3149;-3.4867,-1.8898,-2.5716;-3.2733,2.7302,-.0409;-.2701,.3604,1.8772;-1.5256,3.9535,-1.2377;1.4595,1.5499,.6927;-.667,-3.3039,-.9478;-2.0496,.381,-2.6408;.2816,1.1313,-2.8938;2.8014,3.7605,-1.8624;2.5866,2.2549,-.9923;2.5154,3.5817,1.1907;4.0071,3.8418,.2941;2.7336,5.0607,.2576;1.1915,-1.0772,.8599;4.2338,-3.5941,-.79;2.6677,-.5281,2.7468;5.7074,-3.0549,1.1169;4.9369,-1.5074,2.8902; 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 3033.5890561726 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 4.822e-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 0.404 sec Total time needed 0.799 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:-3.218,.3382,1.8344;2.3592,-.2565,-2.1971;.9619,3.5423,-1.12;1.8595,-2.7283,-1.1485;-3.2016,-1.2813,.858;-3.7106,-1.103,-.5787;-1.9246,1.4241,1.0152;-2.7521,.0214,3.632;-4.9113,1.1585,1.7424;-2.9684,-1.9578,-1.6109;-2.2377,2.4577,.1292;-.5716,1.1448,1.1903;-1.5379,-1.5231,-1.7862;-1.2598,3.1581,-.5528;.4292,1.8301,.5192;.0867,2.8424,-.374;-.4796,-2.3273,-1.3782;-1.2464,-.274,-2.3283;.8348,-1.908,-1.5179;.0602,.1592,-2.4739;1.0906,-.6632,-2.0715;2.3527,3.3243,-.9695;2.9268,3.9885,.2675;2.6317,-2.3632,-.0846;2.1849,-1.5029,.9089;3.8994,-2.9246,-.0086;3.0207,-1.1987,1.9737;4.7195,-2.6165,1.0635;4.2899,-1.7484,2.058;-2.1586,-1.6176,.8496;-3.7623,-2.0705,1.3659;-3.6318,-.0574,-.8965;-4.777,-1.3374,-.6187;-2.7117,.9504,4.202;-3.4774,-.6325,4.1193;-1.7768,-.4594,3.724;-5.2411,1.3117,.7134;-5.6687,.5447,2.2325;-4.9126,2.1318,2.2353;-3.0061,-3.0091,-1.3149;-3.4867,-1.8898,-2.5716;-3.2733,2.7302,-.0409;-.2701,.3604,1.8772;-1.5256,3.9535,-1.2377;1.4595,1.5499,.6927;-.667,-3.3039,-.9478;-2.0496,.381,-2.6408;.2816,1.1313,-2.8938;2.8014,3.7605,-1.8624;2.5866,2.2549,-.9923;2.5154,3.5817,1.1907;4.0071,3.8418,.2941;2.7336,5.0607,.2576;1.1915,-1.0772,.8599;4.2338,-3.5941,-.79;2.6677,-.5281,2.7468;5.7074,-3.0549,1.1169;4.9369,-1.5074,2.8902; 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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99.2728 99.3419 99.4511 99.6942 99.7591 99.8249 100.0435 100.1079 100.2778 100.3428 100.5387 100.5583 100.7149 100.7529 100.8905 100.9519 101.1028 101.2728 101.3201 101.6789 101.7340 101.8268 102.0171 102.1350 102.3236 102.5533 102.6320 102.8422 102.9521 103.1594 103.2644 103.4552 103.6610 103.7170 103.7336 103.9123 104.2791 104.3962 104.4633 104.7020 104.7532 104.9152 105.0102 105.1178 105.4361 105.4662 105.5135 105.6762 105.6937 105.7789 105.9098 105.9989 106.1739 106.3504 106.4379 106.5373 106.7034 106.8410 106.9843 107.1049 107.2086 107.3268 107.4603 107.6272 107.7251 107.8388 107.9729 108.1345 108.2388 108.3919 108.5227 108.6701 108.7699 108.8702 108.9975 109.1830 109.4392 109.5216 109.6467 109.6727 109.8643 109.9247 110.0277 110.1813 110.2689 110.4124 110.6876 110.7508 110.9450 111.1216 111.2755 111.4213 111.4995 111.6531 111.8004 111.9187 112.0311 112.1736 112.2590 112.3512 112.4663 112.7008 112.8303 113.1205 113.2295 113.4852 113.5409 113.7541 113.8199 114.0987 114.1908 114.2617 114.4146 114.5059 114.6571 114.7305 114.8939 114.9556 115.0706 115.1085 115.3224 115.3756 115.5783 115.6818 115.7922 115.9435 116.1992 116.2751 116.3225 116.4215 116.5015 116.6520 116.7108 116.9463 117.2028 117.2988 117.4071 117.4806 117.6270 117.7364 117.8678 117.9863 118.1324 118.1557 118.2675 118.3164 118.4685 118.5633 118.6709 118.7504 118.8684 118.9924 119.0362 119.1639 119.3497 119.4557 119.5746 119.7700 119.8416 119.8480 119.9610 120.1271 120.2053 120.3571 120.4000 120.4637 120.6264 120.7713 120.9826 121.0324 121.1528 121.3783 121.6425 121.7353 121.7993 122.0727 122.2401 122.3590 122.5109 122.6654 122.8663 123.1268 123.3766 123.4887 123.7181 123.8877 123.9994 124.3874 124.6267 124.9202 125.1230 125.3784 125.6211 125.9244 126.1289 126.4112 126.5762 126.7124 126.7441 126.9153 127.0474 127.1066 127.2026 127.4361 127.5551 127.6099 127.9925 128.0237 128.3223 128.4239 128.6705 128.8159 129.2426 129.3926 129.4566 129.6559 129.9725 130.1617 130.3069 130.3292 130.8132 130.8608 130.9973 131.3474 131.3756 131.5847 131.7701 131.8532 131.9374 132.0039 132.1843 132.3146 132.5420 132.7659 133.0039 133.1610 133.3099 133.4131 133.7748 134.2331 134.2815 134.5520 134.6357 134.9792 135.2761 135.3292 135.4028 135.5440 135.7784 136.0311 136.5025 136.6945 136.8536 137.0404 137.4393 137.8158 137.9193 138.1108 138.3728 138.5050 138.8211 138.9654 139.1731 139.2150 139.2731 139.4178 139.6915 139.9922 140.1945 140.2885 140.4880 141.0817 141.3664 141.4471 141.6526 141.8132 142.0403 142.4804 142.7999 143.0916 143.4613 143.5123 143.5665 143.7117 143.8460 143.9368 144.2025 144.2927 144.5757 144.6798 144.8437 145.0680 145.2972 145.6172 146.1555 146.3368 146.9055 146.9868 147.2471 147.4720 147.7240 147.7776 148.0487 148.1833 148.3689 148.6672 148.6895 148.8821 149.1096 149.3248 149.3907 149.5866 149.7410 149.7727 149.9763 150.3087 150.5699 150.6471 150.6656 150.8758 151.1503 151.3089 151.4088 151.7567 152.1339 152.3967 152.6321 152.9279 153.2000 153.2814 153.4689 153.5648 153.8894 154.0416 154.5792 155.2156 155.3494 155.8437 156.1275 156.2931 156.3128 156.6808 156.9086 156.9524 156.9894 157.2898 157.4822 157.6676 157.7993 158.1427 158.5526 158.7325 158.9842 159.2722 159.9260 160.0862 160.2591 161.2754 161.5904 162.6530 162.8060 163.6034 163.9860 164.5126 165.6889 168.0837 168.3530 169.8445 170.8709 171.4676 171.8012 174.5355 175.5198 177.3645 180.7063 181.2557 182.9818 185.9100 186.4871 187.5131 188.3862 188.6806 189.1166 189.7209 190.3920 190.6112 191.8009 192.1056 193.0942 194.0800 196.0115 196.5505 200.0140 201.4411 202.6753 206.5735 207.0417 208.2535 212.7817 230.6858 236.2923 241.9946 248.6822 249.5979 338.9379 618.7032 620.6128 624.9005 630.3365 630.8888 631.9662 633.1151 633.4473 634.4608 634.9858 635.7458 636.2613 637.0840 637.7075 638.1983 638.6272 639.9102 640.3940 642.5645 643.6955 645.4474 646.2396 654.5103 656.3652 658.4129 1213.7484 1215.3952 1566.6589 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 0.411742 -0.205628 -0.295480 -0.303857 -0.233121 -0.106024 -0.082258 -0.402543 -0.398326 -0.134002 -0.078937 -0.140658 0.098542 -0.243648 -0.204438 0.291795 -0.242542 -0.195382 0.201829 -0.118889 0.204881 0.035752 -0.251189 0.223090 -0.101168 -0.177629 -0.157954 -0.111035 -0.125915 0.067950 0.087601 0.050380 0.089397 0.098681 0.092864 0.086381 0.087439 0.098992 0.105632 0.076974 0.097165 0.113618 0.106572 0.111820 0.104866 0.114235 0.108359 0.129790 0.099932 0.069528 0.084329 0.085854 0.090121 0.093309 0.122073 0.122740 0.122738 0.123653 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 13.5883 9.2056 8.2955 8.3039 6.2331 6.1060 6.0823 6.4025 6.3983 6.1340 6.0789 6.1407 5.9015 6.2436 6.2044 5.7082 6.2425 6.1954 5.7982 6.1189 5.7951 5.9642 6.2512 5.7769 6.1012 6.1776 6.1580 6.1110 6.1259 0.9320 0.9124 0.9496 0.9106 0.9013 0.9071 0.9136 0.9126 0.9010 0.8944 0.9230 0.9028 0.8864 0.8934 0.8882 0.8951 0.8858 0.8916 0.8702 0.9001 0.9305 0.9157 0.9141 0.9099 0.9067 0.8779 0.8773 0.8773 0.8763 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 0.4117 -0.2056 -0.2955 -0.3039 -0.2331 -0.1060 -0.0823 -0.4025 -0.3983 -0.1340 -0.0789 -0.1407 0.0985 -0.2436 -0.2044 0.2918 -0.2425 -0.1954 0.2018 -0.1189 0.2049 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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 -0.036130275 -1510.082097355204 -18.35263 18.08198 -0.27065 8.76388 -8.59034 0.17354 16.60994 -16.30246 0.30748 0.44487 1.13077