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:-3.3152,.2688,1.7049;2.5519,-.0506,-1.9733;1.291,3.5602,-.3741;1.8037,-2.6041,-1.4065;-3.2886,-1.1376,.4396;-3.6697,-.6706,-.9707;-1.898,1.3964,1.2079;-3.0281,-.4114,3.439;-4.9526,1.199,1.635;-2.9071,-1.3897,-2.0887;-.585,1.0359,1.5011;-2.0707,2.5331,.4127;-1.4409,-1.0491,-2.0851;.5101,1.7345,1.0131;-.9979,3.2488,-.0843;.3065,2.8424,.1953;-.4775,-1.9931,-1.7478;-1.0212,.2457,-2.3781;.8677,-1.6611,-1.7128;.3188,.5923,-2.3513;1.2528,-.3662,-2.0208;2.6353,3.1715,-.1644;3.5195,4.0925,-.9715;2.4204,-2.5352,-.1919;3.5631,-3.3097,-.0322;1.9422,-1.7663,.8606;4.2267,-3.3073,1.1827;2.6217,-1.7725,2.071;3.7645,-2.537,2.2415;-2.2631,-1.5242,.4452;-3.9218,-1.9747,.7461;-3.4953,.404,-1.0899;-4.7428,-.8081,-1.1217;-2.1084,-.9949,3.505;-2.9581,.3907,4.1748;-3.8445,-1.0678,3.7443;-5.7799,.5501,1.9271;-4.9562,2.0563,2.3098;-5.1767,1.5697,.6333;-3.0392,-2.4699,-1.9897;-3.34,-1.113,-3.0543;-.3918,.1722,2.1295;-3.0701,2.8736,.1655;1.5057,1.3946,1.2651;-1.1547,4.1227,-.7041;-.7651,-3.0098,-1.5081;-1.7508,1.0051,-2.6289;.6389,1.6005,-2.5785;2.7883,2.1328,-.4759;2.8897,3.236,.9004;3.3001,4.0174,-2.0361;3.3957,5.1311,-.6665;4.5643,3.8202,-.8256;3.9237,-3.9039,-.8614;1.0454,-1.1714,.7468;5.1183,-3.9095,1.2998;2.2446,-1.1722,2.8893;4.289,-2.5359,3.1873; 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 3026.7170650614 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 4.832e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.408 sec Total time needed 0.801 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:-3.3152,.2688,1.7049;2.5519,-.0506,-1.9733;1.291,3.5602,-.3741;1.8037,-2.6041,-1.4065;-3.2886,-1.1376,.4396;-3.6697,-.6706,-.9707;-1.898,1.3964,1.2078;-3.0281,-.4114,3.439;-4.9526,1.199,1.635;-2.9071,-1.3897,-2.0887;-.585,1.0359,1.5011;-2.0707,2.5331,.4127;-1.4409,-1.0491,-2.0851;.5101,1.7345,1.0131;-.9979,3.2488,-.0843;.3065,2.8424,.1953;-.4775,-1.9931,-1.7478;-1.0212,.2457,-2.3781;.8677,-1.6611,-1.7128;.3188,.5923,-2.3513;1.2528,-.3662,-2.0208;2.6353,3.1715,-.1644;3.5195,4.0925,-.9715;2.4204,-2.5352,-.1919;3.5631,-3.3097,-.0322;1.9422,-1.7663,.8606;4.2267,-3.3073,1.1827;2.6217,-1.7725,2.071;3.7645,-2.537,2.2415;-2.2631,-1.5242,.4452;-3.9218,-1.9747,.7461;-3.4953,.404,-1.0899;-4.7428,-.8081,-1.1217;-2.1084,-.9949,3.505;-2.9581,.3907,4.1748;-3.8445,-1.0678,3.7443;-5.7799,.5501,1.9271;-4.9562,2.0563,2.3098;-5.1767,1.5697,.6333;-3.0392,-2.47,-1.9897;-3.34,-1.113,-3.0542;-.3918,.1722,2.1295;-3.0701,2.8736,.1655;1.5057,1.3946,1.2651;-1.1547,4.1227,-.7041;-.7651,-3.0098,-1.5081;-1.7508,1.0051,-2.6289;.6389,1.6005,-2.5785;2.7883,2.1328,-.4759;2.8897,3.236,.9004;3.3001,4.0174,-2.0361;3.3957,5.1311,-.6665;4.5643,3.8202,-.8256;3.9237,-3.9039,-.8614;1.0454,-1.1714,.7468;5.1183,-3.9095,1.2998;2.2446,-1.1722,2.8893;4.289,-2.5359,3.1873; 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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131.4051 131.4330 131.5823 131.7797 131.8577 131.9480 132.0559 132.1613 132.5606 132.6603 133.0094 133.0705 133.1396 133.3183 133.6140 133.9490 134.2819 134.3016 134.5934 134.6442 135.0470 135.2932 135.3116 135.4179 135.5636 135.8236 136.0136 136.0911 136.5478 136.8925 136.9242 137.4241 137.9132 138.0341 138.3618 138.4551 138.5475 138.7032 138.7917 139.0841 139.1843 139.2836 139.3572 139.6906 139.9272 140.0916 140.4013 140.5237 141.0106 141.1838 141.4475 141.5403 141.7476 141.9964 142.4958 142.8089 143.1360 143.4352 143.5399 143.6541 143.7017 143.8112 144.0164 144.1431 144.3963 144.5088 144.7529 144.8154 145.1196 145.3207 145.5948 146.2748 146.3230 146.7744 146.9794 147.0576 147.4193 147.6083 147.7596 148.0700 148.1157 148.2834 148.3932 148.6973 148.8830 149.1134 149.2080 149.3434 149.4962 149.6502 149.7894 150.0172 150.1647 150.3074 150.4098 150.6622 150.8830 151.0879 151.5771 151.6023 151.8734 152.1892 152.3283 152.5307 153.2917 153.3490 153.5145 153.6031 153.8785 154.0084 154.1581 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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 0.411732 -0.204956 -0.286519 -0.303983 -0.229385 -0.107815 -0.085152 -0.407759 -0.393316 -0.134346 -0.106301 -0.083530 0.088007 -0.233404 -0.255375 0.309547 -0.222939 -0.193834 0.206887 -0.128480 0.203113 0.021631 -0.253605 0.233987 -0.185808 -0.090181 -0.109090 -0.158214 -0.131574 0.069530 0.087111 0.050682 0.088650 0.086970 0.099929 0.093416 0.098526 0.106516 0.085660 0.076693 0.097815 0.108410 0.115434 0.104651 0.111806 0.113218 0.109073 0.129435 0.087652 0.090656 0.083587 0.086506 0.081097 0.122108 0.077900 0.122646 0.121637 0.123349 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 9.2050 8.2865 8.3040 6.2294 6.1078 6.0852 6.4078 6.3933 6.1343 6.1063 6.0835 5.9120 6.2334 6.2554 5.6905 6.2229 6.1938 5.7931 6.1285 5.7969 5.9784 6.2536 5.7660 6.1858 6.0902 6.1091 6.1582 6.1316 0.9305 0.9129 0.9493 0.9114 0.9130 0.9001 0.9066 0.9015 0.8935 0.9143 0.9233 0.9022 0.8916 0.8846 0.8953 0.8882 0.8868 0.8909 0.8706 0.9123 0.9093 0.9164 0.9135 0.9189 0.8779 0.9221 0.8774 0.8784 0.8767 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 -0.2050 -0.2865 -0.3040 -0.2294 -0.1078 -0.0852 -0.4078 -0.3933 -0.1343 -0.1063 -0.0835 0.0880 -0.2334 -0.2554 0.3095 -0.2229 -0.1938 0.2069 -0.1285 0.2031 0.0216 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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 -0.035770032 -1510.083923716644 -18.58336 18.23087 -0.35249 7.74504 -7.62808 0.11696 12.52620 -12.30277 0.22343 0.43342 1.10167