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:-3.3212,.274,1.7144;2.492,-.19,-1.9624;1.1026,3.6031,-.6902;1.86,-2.7122,-1.1363;-3.2777,-1.2592,.6085;-3.683,-.9602,-.8403;-1.9618,1.3946,1.0665;-2.9615,-.2143,3.4984;-4.9929,1.1344,1.5971;-2.9002,-1.7684,-1.8808;-2.1979,2.4988,.2431;-.629,1.073,1.3098;-1.4504,-1.3684,-1.9307;-1.1653,3.2257,-.3196;.4264,1.7834,.7577;.16,2.8659,-.0763;-.4455,-2.2297,-1.5049;-1.0904,-.0951,-2.3639;.8848,-1.8396,-1.5187;.2328,.3099,-2.3837;1.2089,-.5674,-1.9627;2.4652,3.2841,-.4831;3.3,4.2468,-1.2941;2.5562,-2.4503,.0074;2.0644,-1.6366,1.0188;3.7902,-3.0722,.1449;2.8205,-1.4423,2.1656;4.5309,-2.8725,1.2976;4.0549,-2.0544,2.3131;-2.2446,-1.6231,.6439;-3.8894,-2.0699,1.0142;-3.5477,.1011,-1.0759;-4.7513,-1.151,-.9662;-2.9265,.6576,4.1525;-3.728,-.8877,3.8859;-2.005,-.731,3.5942;-5.2516,1.3963,.5697;-5.7892,.4893,1.9722;-5.0137,2.0533,2.1847;-2.9869,-2.8353,-1.6605;-3.3514,-1.6201,-2.8661;-3.2154,2.8066,.0294;-.3883,.2333,1.954;-1.3706,4.0769,-.9564;1.4397,1.4739,.976;-.6868,-3.2277,-1.1593;-1.8534,.6011,-2.6879;.5089,1.3012,-2.7178;2.6699,2.2527,-.7905;2.7187,3.3653,.5808;3.0813,4.1611,-2.3579;3.1256,5.2779,-.9886;4.3576,4.027,-1.1508;1.0974,-1.1618,.9195;4.1618,-3.7026,-.6522;2.4319,-.8085,2.9527;5.4935,-3.3564,1.3984;4.6393,-1.8999,3.2098; 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 3021.7508929886 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 4.868e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.410 sec Total time needed 0.805 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:-3.3212,.274,1.7144;2.492,-.19,-1.9624;1.1026,3.6031,-.6902;1.86,-2.7122,-1.1363;-3.2777,-1.2592,.6085;-3.683,-.9602,-.8403;-1.9618,1.3946,1.0665;-2.9615,-.2143,3.4984;-4.9929,1.1344,1.5971;-2.9002,-1.7684,-1.8808;-2.1979,2.4988,.2431;-.629,1.073,1.3098;-1.4504,-1.3684,-1.9307;-1.1653,3.2257,-.3196;.4264,1.7834,.7577;.16,2.8659,-.0763;-.4455,-2.2297,-1.5049;-1.0904,-.0951,-2.3639;.8848,-1.8396,-1.5187;.2328,.3099,-2.3837;1.2089,-.5674,-1.9627;2.4652,3.2841,-.4831;3.3,4.2468,-1.2941;2.5563,-2.4503,.0074;2.0644,-1.6366,1.0188;3.7902,-3.0722,.1449;2.8205,-1.4423,2.1656;4.5309,-2.8725,1.2976;4.0549,-2.0544,2.3131;-2.2446,-1.6231,.6439;-3.8894,-2.0699,1.0142;-3.5477,.1011,-1.0759;-4.7513,-1.151,-.9662;-2.9265,.6576,4.1525;-3.728,-.8877,3.8859;-2.005,-.731,3.5942;-5.2516,1.3963,.5697;-5.7892,.4893,1.9722;-5.0137,2.0533,2.1847;-2.9869,-2.8353,-1.6605;-3.3513,-1.6201,-2.8661;-3.2154,2.8066,.0294;-.3883,.2333,1.954;-1.3706,4.0769,-.9564;1.4397,1.4739,.976;-.6868,-3.2277,-1.1593;-1.8534,.6011,-2.6879;.5089,1.3012,-2.7178;2.6699,2.2527,-.7905;2.7187,3.3653,.5808;3.0813,4.1611,-2.3579;3.1256,5.2779,-.9886;4.3576,4.027,-1.1508;1.0974,-1.1618,.9195;4.1618,-3.7026,-.6522;2.4319,-.8085,2.9527;5.4935,-3.3564,1.3984;4.6393,-1.8999,3.2098; 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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131.3724 131.4293 131.5706 131.8243 131.8328 131.9408 131.9971 132.1699 132.5674 132.6057 132.8991 133.1273 133.2118 133.2683 133.7484 133.9700 134.3045 134.3300 134.5273 134.6572 135.0442 135.2596 135.2877 135.4137 135.5485 135.8319 136.0433 136.0811 136.6806 136.9098 136.9664 137.4244 137.8951 138.0227 138.3153 138.3595 138.5408 138.6196 138.8421 139.0868 139.1767 139.2801 139.3476 139.7066 139.9443 140.1360 140.3438 140.4555 141.0632 141.1747 141.4371 141.6047 141.7774 142.0041 142.4534 142.7920 143.0903 143.4359 143.5206 143.5817 143.6906 143.8162 144.0654 144.1777 144.3951 144.4877 144.7256 144.8807 145.1111 145.3368 145.5810 146.1822 146.3220 146.7459 146.9801 147.0181 147.3808 147.6726 147.7827 148.0847 148.1133 148.2764 148.3752 148.6578 148.8571 149.1682 149.2302 149.3393 149.5347 149.6490 149.8406 149.9598 150.2433 150.2809 150.4277 150.5728 150.8575 151.1328 151.4107 151.5806 151.8074 152.2422 152.3899 152.6165 153.2570 153.3274 153.4429 153.6048 153.8705 153.9707 154.2163 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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 0.410959 -0.206004 -0.285511 -0.303618 -0.233462 -0.106254 -0.089887 -0.402584 -0.397905 -0.132911 -0.076466 -0.112455 0.099077 -0.247071 -0.225074 0.301400 -0.241353 -0.195298 0.205022 -0.123879 0.207237 0.030231 -0.255615 0.223920 -0.096782 -0.180877 -0.156666 -0.109362 -0.128007 0.067894 0.087617 0.051346 0.088972 0.099232 0.092997 0.086858 0.086843 0.098636 0.106035 0.076892 0.097159 0.114146 0.106902 0.111984 0.101827 0.114052 0.107518 0.128675 0.084545 0.087841 0.083897 0.086209 0.080972 0.088339 0.122290 0.123149 0.122814 0.123555 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 13.5890 9.2060 8.2855 8.3036 6.2335 6.1063 6.0899 6.4026 6.3979 6.1329 6.0765 6.1125 5.9009 6.2471 6.2251 5.6986 6.2414 6.1953 5.7950 6.1239 5.7928 5.9698 6.2556 5.7761 6.0968 6.1809 6.1567 6.1094 6.1280 0.9321 0.9124 0.9487 0.9110 0.9008 0.9070 0.9131 0.9132 0.9014 0.8940 0.9231 0.9028 0.8859 0.8931 0.8880 0.8982 0.8859 0.8925 0.8713 0.9155 0.9122 0.9161 0.9138 0.9190 0.9117 0.8777 0.8769 0.8772 0.8764 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 0.4110 -0.2060 -0.2855 -0.3036 -0.2335 -0.1063 -0.0899 -0.4026 -0.3979 -0.1329 -0.0765 -0.1125 0.0991 -0.2471 -0.2251 0.3014 -0.2414 -0.1953 0.2050 -0.1239 0.2072 0.0302 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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 -0.035532223 -1510.083861456282 -18.59997 18.29206 -0.30791 8.58491 -8.44327 0.14164 12.02271 -11.81397 0.20874 0.39805 1.01177