Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N N 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 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.7803,-.1304,.2756;-1.1603,2.0145,-.0443;2.877,-.9707,.0499;.2389,.5022,.9191;2.1906,1.3891,-.3439;2.4353,.0032,-.9301;1.3973,1.3581,.9612;4.1834,-.668,.5864;2.8324,-2.3132,-.4809;-3.0602,.1441,-.2795;-3.8837,-1.125,-.2063;-.9183,.8974,.3437;-5.2745,-.9153,-.7882;3.1319,1.917,-.1677;1.6503,1.98,-1.0865;3.1391,.0851,-1.777;1.4973,-.363,-1.3553;2.0272,1.0021,1.7763;1.0823,2.3673,1.2251;.3965,-.4809,1.0664;4.455,-1.4073,1.3409;4.1891,.3066,1.0746;4.9768,-.6629,-.1783;3.5189,-2.4755,-1.3271;1.8237,-2.5477,-.8242;3.0912,-3.0327,.2973;-2.9616,.4789,-1.3167;-3.5507,.9509,.2725;-3.3722,-1.9259,-.7457;-3.9615,-1.4486,.8345;-5.82,-.1376,-.2517;-5.2298,-.6204,-1.8375;-5.8658,-1.8282,-.7299; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 857.1035850457 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 7.257e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.256 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.7803,-.1304,.2756;-1.1603,2.0145,-.0443;2.877,-.9707,.0499;.2389,.5022,.9191;2.1906,1.3891,-.3439;2.4353,.0032,-.9301;1.3973,1.3581,.9612;4.1834,-.668,.5864;2.8324,-2.3132,-.4809;-3.0602,.1441,-.2795;-3.8837,-1.125,-.2063;-.9183,.8974,.3437;-5.2745,-.9153,-.7882;3.1319,1.917,-.1677;1.6503,1.98,-1.0865;3.1391,.0851,-1.777;1.4973,-.363,-1.3553;2.0272,1.0021,1.7763;1.0823,2.3673,1.2251;.3965,-.4809,1.0664;4.455,-1.4073,1.3409;4.1891,.3066,1.0746;4.9768,-.6629,-.1783;3.5189,-2.4755,-1.3271;1.8237,-2.5477,-.8242;3.0912,-3.0327,.2973;-2.9616,.4789,-1.3167;-3.5507,.9509,.2725;-3.3722,-1.9259,-.7457;-3.9615,-1.4486,.8345;-5.82,-.1376,-.2517;-5.2298,-.6204,-1.8375;-5.8658,-1.8282,-.7299; 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 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.7803,-.1304,.2756;-1.1603,2.0145,-.0443;2.877,-.9707,.0499;.2389,.5022,.9191;2.1906,1.3891,-.3439;2.4353,.0032,-.9301;1.3973,1.3581,.9612;4.1834,-.668,.5864;2.8324,-2.3132,-.4809;-3.0602,.1441,-.2795;-3.8837,-1.125,-.2063;-.9183,.8974,.3437;-5.2745,-.9153,-.7882;3.1319,1.917,-.1677;1.6503,1.98,-1.0865;3.1391,.0851,-1.777;1.4973,-.363,-1.3553;2.0272,1.0021,1.7763;1.0823,2.3673,1.2251;.3965,-.4809,1.0664;4.455,-1.4073,1.3409;4.1891,.3066,1.0746;4.9768,-.6629,-.1783;3.5189,-2.4755,-1.3271;1.8237,-2.5477,-.8242;3.0912,-3.0327,.2973;-2.9616,.4789,-1.3167;-3.5507,.9509,.2725;-3.3722,-1.9259,-.7457;-3.9615,-1.4486,.8345;-5.82,-.1376,-.2517;-5.2298,-.6204,-1.8375;-5.8658,-1.8282,-.7299; -615.04654242 857.10358505 -1472.15012747 -2535.71579822 1063.56567075 -1227.29399343 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129.8605 130.2817 130.3928 131.2134 131.5197 131.8072 131.9672 132.2807 132.4479 132.8928 133.4012 133.7433 134.3538 134.5238 134.6402 135.0387 135.0772 135.7686 135.9013 136.3257 136.6776 137.1380 137.3319 137.4800 137.8354 138.1417 138.5190 139.3625 139.5145 140.0338 140.3601 140.6363 140.8921 141.0030 141.2057 141.9588 142.0772 143.1088 143.5777 144.1118 144.2599 144.5273 144.6177 144.8497 145.1069 145.1620 145.6722 146.1930 146.3971 146.8591 146.9265 147.7295 147.8443 148.0377 148.2183 148.3128 148.3786 149.0081 149.2492 149.5063 149.5645 149.6900 150.2937 150.9556 151.5792 151.7159 151.8014 151.8929 152.1757 152.5143 152.5847 152.9464 153.3843 153.5074 154.0485 154.1305 154.6064 154.8475 155.1505 155.2451 155.4683 155.9847 156.1304 156.4860 156.7324 157.1459 157.2416 157.7361 157.8985 158.0215 158.3671 158.7167 158.8189 159.2164 159.5464 159.8459 160.4854 161.2468 161.8165 162.3409 164.0634 165.6242 166.0775 167.2188 168.5102 169.4920 169.8742 171.0784 174.0621 175.1234 177.1217 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