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:-3.4572,1.7754,.4887;1.9456,-4.7341,.7438;1.698,2.6571,-2.5358;2.4148,-2.1064,.4693;-4.1178,.0425,.0904;-3.1008,-1.0825,.323;-1.8368,2.0989,-.3986;-3.1622,1.8809,2.3493;-4.7407,3.0528,-.0324;-2.2486,-1.3934,-.912;-1.8048,2.569,-1.7157;-.6068,1.8232,.1948;-1.1125,-2.3111,-.5622;-.6199,2.741,-2.4025;.5993,1.9762,-.478;.5984,2.4404,-1.7909;.1351,-1.7792,-.2585;-1.2955,-3.6851,-.447;1.1711,-2.5857,.1887;-.2631,-4.5061,-.022;.9565,-3.9514,.3088;2.9397,2.0991,-2.151;3.0176,.6113,-2.4311;2.5614,-.971,1.2063;1.656,-.5693,2.1817;3.7083,-.2233,.9693;1.8981,.5934,2.8983;3.9404,.9319,1.6986;3.0324,1.3544,2.6589;-4.9976,-.1123,.7236;-4.4923,.0042,-.9376;-3.6087,-2.0009,.6317;-2.4325,-.834,1.1547;-4.0974,1.7726,2.9012;-2.4882,1.1022,2.7107;-2.7267,2.842,2.6263;-4.9452,3.0152,-1.1037;-5.6902,2.8851,.4789;-4.4152,4.0668,.2025;-2.882,-1.844,-1.6813;-1.8577,-.466,-1.3355;-2.7299,2.8074,-2.229;-.5624,1.4683,1.2182;-.6187,3.1061,-3.4216;1.5174,1.7358,.0433;.2938,-.7121,-.3633;-2.2554,-4.1234,-.6902;-.3998,-5.5756,.0681;3.1679,2.312,-1.1014;3.681,2.631,-2.7479;2.3121,.0379,-1.8305;2.8171,.4033,-3.4816;4.0177,.2424,-2.2021;.7703,-1.1559,2.3874;4.4137,-.5583,.2205;1.1901,.9011,3.6568;4.8376,1.5072,1.5108;3.2112,2.2605,3.2211; 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 3005.3637300347 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 4.784e-06 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.446 sec Total time needed 0.851 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:-3.4572,1.7754,.4887;1.9456,-4.7341,.7438;1.698,2.6571,-2.5358;2.4148,-2.1064,.4693;-4.1178,.0425,.0904;-3.1008,-1.0825,.323;-1.8368,2.0989,-.3986;-3.1622,1.8809,2.3493;-4.7407,3.0527,-.0324;-2.2486,-1.3934,-.912;-1.8048,2.569,-1.7157;-.6068,1.8232,.1948;-1.1125,-2.3111,-.5622;-.6199,2.741,-2.4025;.5993,1.9762,-.478;.5984,2.4404,-1.7909;.1351,-1.7792,-.2585;-1.2955,-3.6851,-.447;1.1711,-2.5857,.1887;-.2631,-4.5061,-.022;.9565,-3.9514,.3088;2.9397,2.0991,-2.151;3.0176,.6113,-2.4311;2.5614,-.971,1.2063;1.656,-.5693,2.1817;3.7083,-.2233,.9693;1.8981,.5934,2.8983;3.9404,.9319,1.6986;3.0324,1.3544,2.6589;-4.9976,-.1123,.7236;-4.4923,.0042,-.9376;-3.6087,-2.0009,.6317;-2.4325,-.834,1.1547;-4.0974,1.7726,2.9012;-2.4882,1.1022,2.7107;-2.7267,2.842,2.6263;-4.9452,3.0152,-1.1037;-5.6902,2.8851,.4789;-4.4152,4.0668,.2025;-2.882,-1.844,-1.6813;-1.8577,-.466,-1.3355;-2.7299,2.8074,-2.229;-.5624,1.4683,1.2182;-.6187,3.1061,-3.4216;1.5174,1.7358,.0433;.2938,-.7121,-.3633;-2.2554,-4.1234,-.6902;-.3998,-5.5756,.0681;3.1679,2.312,-1.1014;3.681,2.631,-2.7479;2.3121,.0379,-1.8305;2.8171,.4033,-3.4816;4.0177,.2424,-2.2021;.7703,-1.1559,2.3874;4.4137,-.5583,.2205;1.1901,.9011,3.6568;4.8376,1.5072,1.5108;3.2112,2.2605,3.2211; 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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131.2391 131.4913 131.6232 131.8014 131.8205 131.9424 132.0023 132.3028 132.4178 132.6741 132.7091 132.8546 133.0312 133.1421 133.5132 133.8741 134.0530 134.3912 134.8490 135.0281 135.1468 135.2651 135.4524 135.5598 135.7340 135.9789 136.2344 136.3582 136.4371 136.8461 136.9782 137.3755 137.7247 137.8967 138.0686 138.1163 138.1326 138.6800 138.7795 138.8562 139.0728 139.2747 139.5055 139.6071 139.8587 139.9820 140.3445 140.8860 141.2075 141.3443 141.5720 141.8797 141.9494 142.0513 142.1465 142.9468 143.1337 143.3772 143.4262 143.5249 143.7411 143.8448 143.9305 144.0355 144.3111 144.5319 144.5872 144.7534 144.9664 145.2463 145.3709 146.1192 146.3620 147.0572 147.2464 147.4722 147.5323 147.6892 147.7374 148.0105 148.1901 148.3237 148.6021 148.7332 148.8175 149.0162 149.2684 149.4851 149.6259 149.6896 149.9580 150.1403 150.2706 150.3582 150.5796 150.7471 151.0749 151.2012 151.6160 151.9325 152.1397 152.2536 152.6690 152.7663 152.9958 153.1586 153.4132 153.4701 154.3648 154.5850 155.1871 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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 0.430524 -0.192845 -0.293917 -0.295254 -0.251140 -0.124795 -0.124673 -0.394313 -0.420681 -0.109764 -0.052767 -0.148631 -0.021524 -0.223965 -0.154113 0.286027 -0.122542 -0.140317 0.178424 -0.171630 0.203120 0.035743 -0.249378 0.287921 -0.167110 -0.229712 -0.151478 -0.124474 -0.109982 0.085057 0.072979 0.090520 0.068624 0.098471 0.078948 0.107793 0.086217 0.093167 0.101695 0.087759 0.090361 0.102607 0.111358 0.113375 0.075909 0.083411 0.114964 0.120189 0.067154 0.099829 0.072769 0.104026 0.079262 0.131917 0.131450 0.129797 0.127219 0.126420 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 13.5695 9.1928 8.2939 8.2953 6.2511 6.1248 6.1247 6.3943 6.4207 6.1098 6.0528 6.1486 6.0215 6.2240 6.1541 5.7140 6.1225 6.1403 5.8216 6.1716 5.7969 5.9643 6.2494 5.7121 6.1671 6.2297 6.1515 6.1245 6.1100 0.9149 0.9270 0.9095 0.9314 0.9015 0.9211 0.8922 0.9138 0.9068 0.8983 0.9122 0.9096 0.8974 0.8886 0.8866 0.9241 0.9166 0.8850 0.8798 0.9328 0.9002 0.9272 0.8960 0.9207 0.8681 0.8685 0.8702 0.8728 0.8736 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 0.4305 -0.1928 -0.2939 -0.2953 -0.2511 -0.1248 -0.1247 -0.3943 -0.4207 -0.1098 -0.0528 -0.1486 -0.0215 -0.2240 -0.1541 0.2860 -0.1225 -0.1403 0.1784 -0.1716 0.2031 0.0357 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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 -0.036558935 -1510.083187225789 -19.48438 19.13792 -0.34646 20.88472 -20.51211 0.37261 -0.99413 1.10107 0.10694 0.51991 1.32151