Orca 4.2.1 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 Si F F N N N 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 1 2 2 3 3 3 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 5 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37nSiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:.2734,.4676,1.3014;5.5311,-1.0472,-1.1382;-4.1837,-3.0799,-.5313;-1.0398,2.3918,-.2818;-.5914,1.9177,-1.4433;-2.6413,2.7748,-1.7024;-.2506,2.2747,.9194;1.9064,.0227,.4979;-1.1091,-.6593,.7371;.4594,.381,3.1738;2.7358,-.9144,1.1206;-1.0383,-1.333,-.4832;2.3472,.5789,-.7058;-2.2584,-.8314,1.5104;3.9559,-1.2855,.5788;-2.068,-2.1512,-.9196;3.5673,.2255,-1.2626;-3.3021,-1.6428,1.0937;-2.2672,2.8944,-.4516;4.3537,-.7022,-.6087;-3.186,-2.2916,-.1205;-1.5814,2.1724,-2.2687;-.8614,2.6388,1.7481;.6157,2.9385,.8559;-.458,.678,3.685;.6982,-.6271,3.5144;1.2543,1.0417,3.5236;2.4351,-1.3757,2.0536;-.1615,-1.2232,-1.109;1.722,1.2888,-1.232;-2.3536,-.3319,2.4678;4.5898,-2.0125,1.0686;-2.0068,-2.6733,-1.8651;3.9026,.6628,-2.1937;-4.1895,-1.7737,1.6983;-2.8419,3.332,.3502;-1.5338,1.9098,-3.3137; 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 Number of auxiliary basis functions 1245 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 903 ENuc 1880.0377392069 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.241e-06 Time for diagonalization 0.592 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.687 sec Total time needed 2.282 sec 14 9 9 7 7 7 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 1 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37nSiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:.2734,.4676,1.3014;5.5311,-1.0472,-1.1382;-4.1837,-3.0799,-.5313;-1.0398,2.3918,-.2818;-.5914,1.9177,-1.4433;-2.6413,2.7748,-1.7024;-.2506,2.2747,.9194;1.9064,.0227,.4979;-1.1091,-.6593,.7371;.4594,.381,3.1738;2.7358,-.9144,1.1206;-1.0383,-1.333,-.4832;2.3472,.5789,-.7058;-2.2584,-.8314,1.5104;3.9559,-1.2855,.5788;-2.068,-2.1512,-.9196;3.5673,.2255,-1.2626;-3.3021,-1.6428,1.0937;-2.2672,2.8944,-.4516;4.3537,-.7022,-.6087;-3.186,-2.2916,-.1205;-1.5814,2.1724,-2.2687;-.8614,2.6388,1.7481;.6157,2.9385,.8559;-.458,.678,3.685;.6981,-.6271,3.5144;1.2543,1.0417,3.5236;2.4351,-1.3757,2.0536;-.1615,-1.2232,-1.109;1.722,1.2888,-1.232;-2.3536,-.3319,2.4678;4.5898,-2.0125,1.0686;-2.0068,-2.6733,-1.8651;3.9026,.6628,-2.1937;-4.1895,-1.7737,1.6983;-2.8419,3.332,.3502;-1.5338,1.9098,-3.3137; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37nSiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:.2734,.4676,1.3014;5.5311,-1.0472,-1.1382;-4.1837,-3.0799,-.5313;-1.0398,2.3918,-.2818;-.5914,1.9177,-1.4433;-2.6413,2.7748,-1.7024;-.2506,2.2747,.9194;1.9064,.0227,.4979;-1.1091,-.6593,.7371;.4594,.381,3.1738;2.7358,-.9144,1.1206;-1.0383,-1.333,-.4832;2.3472,.5789,-.7058;-2.2584,-.8314,1.5104;3.9559,-1.2855,.5788;-2.068,-2.1512,-.9196;3.5673,.2255,-1.2626;-3.3021,-1.6428,1.0937;-2.2672,2.8944,-.4516;4.3537,-.7022,-.6087;-3.186,-2.2916,-.1205;-1.5814,2.1724,-2.2687;-.8614,2.6388,1.7481;.6157,2.9385,.8559;-.458,.678,3.685;.6982,-.6271,3.5144;1.2543,1.0417,3.5236;2.4351,-1.3757,2.0536;-.1615,-1.2232,-1.109;1.722,1.2888,-1.232;-2.3536,-.3319,2.4678;4.5898,-2.0125,1.0686;-2.0068,-2.6733,-1.8651;3.9026,.6628,-2.1937;-4.1895,-1.7737,1.6983;-2.8419,3.332,.3502;-1.5338,1.9098,-3.3137; 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100.2253 100.4081 100.4659 100.5831 100.8596 101.0514 101.2612 101.4245 101.6531 101.7223 102.0687 102.8292 102.9956 103.0518 103.2206 103.3321 103.4287 103.8160 103.8844 104.0538 104.3120 104.5633 104.6296 104.8825 105.2252 105.7081 105.8826 105.9074 106.0010 106.3538 106.4568 106.5531 106.6506 106.8289 106.9314 107.2008 107.5862 107.7887 108.0109 108.0877 108.3222 108.5191 108.6831 108.9274 109.0378 109.3142 109.4197 109.5442 109.5787 110.0992 110.3166 110.4588 110.5874 110.7625 111.4667 111.6272 111.8418 112.2543 112.3056 112.4096 112.5607 112.9765 113.2099 113.2756 113.3216 113.5926 113.8705 113.9782 114.0884 114.2109 114.4096 114.7733 114.9554 115.1462 115.1861 115.5812 115.9226 116.1527 116.3203 116.6108 116.8203 117.1302 117.3461 117.9159 117.9648 118.0497 118.2239 118.4069 118.6208 118.7832 118.8265 119.0136 119.1397 119.2355 119.6586 119.6742 120.1761 120.5540 120.6291 120.6537 120.8476 120.9393 121.1944 121.3926 121.4783 121.7021 121.7580 122.7517 122.9591 123.0376 123.3271 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159.2436 159.6910 161.0442 161.3555 161.4459 166.4265 169.8323 169.9032 170.6216 172.4439 174.4058 174.6537 175.3785 183.2511 186.7984 189.5136 189.5433 189.9313 189.9829 190.1511 192.8965 192.9279 193.2868 196.1431 196.4498 197.3407 200.2556 200.2728 206.2233 206.2276 212.3434 212.3639 229.8212 229.8550 235.4470 235.4838 241.1576 241.1885 247.8246 247.8736 248.2294 248.2858 341.6935 616.8957 617.5924 628.2809 629.4724 631.1105 631.9352 633.4050 633.7447 636.5467 636.8270 638.6602 640.1374 644.1588 648.9413 653.2973 653.9957 879.2304 885.1116 901.5593 1562.7109 1562.7429 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 Si F F N N N 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 0.461671 -0.200905 -0.200327 0.159157 -0.348201 -0.334318 -0.227664 -0.101533 -0.090458 -0.440417 -0.097333 -0.063942 -0.111190 -0.089906 -0.208738 -0.199991 -0.203230 -0.206756 0.046706 0.298543 0.304078 0.077652 0.095664 0.124819 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