Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O N 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 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.86,.1467,2.3247;-2.1103,.0535,.4275;-1.027,-.8679,-.384;3.1744,-.2364,.0763;-3.4353,-.6693,-.1174;2.8621,1.5001,-1.2983;-2.1171,1.5097,-.3264;4.5825,.0351,.1811;-2.376,1.7388,-1.7389;.3273,-.7824,-.1421;5.3245,-.5359,-1.0141;5.0334,-.5834,1.4893;-3.8096,2.1447,-2.036;.994,.2215,-.7226;2.4256,.559,-.6854;.7999,-1.8943,.7235;-3.7506,-1.9937,.2897;4.7318,1.117,.217;-2.1214,.8307,-2.2864;-1.6829,2.5058,-2.0923;-2.151,2.308,.2865;5.0022,-.0744,-1.9458;5.1781,-1.6146,-1.0877;6.394,-.3512,-.9072;6.0928,-.3821,1.648;4.8978,-1.666,1.4867;4.4844,-.1707,2.3354;-4.0803,3.0586,-1.5059;-3.9397,2.3324,-3.1022;-4.5057,1.3623,-1.7389;.4289,.9143,-1.3318;.3696,-1.7742,1.7205;1.8776,-1.9371,.8074;.4355,-2.8435,.3266;-4.7893,-2.1715,.0211;-3.1204,-2.7236,-.2208;-3.6368,-2.1127,1.3689; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1607.8982348707 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 5.043e-05 Time for diagonalization 0.275 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.419 sec 16 15 8 8 8 8 7 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.86,.1467,2.3247;-2.1102,.0535,.4275;-1.027,-.8679,-.384;3.1744,-.2364,.0763;-3.4353,-.6693,-.1174;2.8621,1.5001,-1.2983;-2.1171,1.5097,-.3264;4.5825,.0351,.1811;-2.376,1.7388,-1.7389;.3274,-.7824,-.1421;5.3245,-.5359,-1.0141;5.0334,-.5834,1.4893;-3.8096,2.1447,-2.036;.994,.2215,-.7226;2.4256,.559,-.6854;.7999,-1.8943,.7235;-3.7506,-1.9937,.2897;4.7318,1.117,.217;-2.1214,.8307,-2.2864;-1.6829,2.5058,-2.0923;-2.151,2.308,.2865;5.0022,-.0744,-1.9458;5.1781,-1.6146,-1.0877;6.394,-.3512,-.9072;6.0928,-.3821,1.648;4.8978,-1.666,1.4867;4.4844,-.1707,2.3354;-4.0803,3.0586,-1.5059;-3.9397,2.3324,-3.1022;-4.5057,1.3623,-1.7389;.4289,.9143,-1.3318;.3696,-1.7742,1.7205;1.8776,-1.9371,.8074;.4355,-2.8435,.3266;-4.7893,-2.1715,.0211;-3.1204,-2.7236,-.2208;-3.6368,-2.1127,1.3689; 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 4 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.86,.1467,2.3247;-2.1103,.0535,.4275;-1.027,-.8679,-.384;3.1744,-.2364,.0763;-3.4353,-.6693,-.1174;2.8621,1.5001,-1.2983;-2.1171,1.5097,-.3264;4.5825,.0351,.1811;-2.376,1.7388,-1.7389;.3273,-.7824,-.1421;5.3245,-.5359,-1.0141;5.0334,-.5834,1.4893;-3.8096,2.1447,-2.036;.994,.2215,-.7226;2.4256,.559,-.6854;.7999,-1.8943,.7235;-3.7506,-1.9937,.2897;4.7318,1.117,.217;-2.1214,.8307,-2.2864;-1.6829,2.5058,-2.0923;-2.151,2.308,.2865;5.0022,-.0744,-1.9458;5.1781,-1.6146,-1.0877;6.394,-.3512,-.9072;6.0928,-.3821,1.648;4.8978,-1.666,1.4867;4.4844,-.1707,2.3354;-4.0803,3.0586,-1.5059;-3.9397,2.3324,-3.1022;-4.5057,1.3623,-1.7389;.4289,.9143,-1.3318;.3696,-1.7742,1.7205;1.8776,-1.9371,.8074;.4355,-2.8435,.3266;-4.7893,-2.1715,.0211;-3.1204,-2.7236,-.2208;-3.6368,-2.1127,1.3689; 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84.1761 84.2752 84.5549 84.6494 84.7196 84.9945 85.2649 85.4552 85.5156 85.7395 86.1008 86.2699 86.4773 86.5281 86.8467 87.0176 87.1962 87.4298 87.5006 87.5345 87.6208 88.1586 88.2318 88.3859 88.6271 88.7073 88.9495 89.0824 89.5689 89.7368 89.9603 90.2257 90.3395 90.6755 90.8165 91.1010 91.4880 91.6853 91.8996 92.5074 92.5567 92.7386 93.1190 93.2106 93.3596 93.5755 93.8225 94.0189 94.1342 94.4699 95.0554 95.1940 95.2909 95.4983 95.7218 96.0667 96.3811 96.6252 96.7493 96.9069 97.3471 97.5060 97.6765 97.7175 97.8188 98.0177 98.2616 98.4641 98.5662 98.5835 98.6546 99.2167 99.6330 100.0291 100.0681 100.4332 100.5776 100.7492 100.8676 100.9121 101.2814 101.4236 101.4466 101.6958 101.9500 102.0494 102.2786 102.3929 102.8831 103.0500 103.2068 103.7804 103.9838 104.2447 105.0210 105.3029 105.5060 105.7976 106.0058 106.1356 106.3055 106.4970 106.6314 106.9499 107.2439 107.4604 107.7114 107.8920 107.9961 108.4454 108.8889 108.9230 109.2174 109.2806 109.7498 110.0124 110.1772 110.4268 110.5746 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