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 O N N N N N C C C C C C C C C C H H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 206.1398999999999 AuxInfo=1/0/N:10,15,13,16,14,11,7,8,12,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2,16.1/rA:27nO1NNN2N2N2CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;;s2;s4s7;s1s2s3;s8;s5;s11;s12;s6s12;s13;s6s15;s7;s7;s10;s10;s10;s3;s11;s13;s14;s15;s16;/rC:1.265,-2.339,-.0239;1.2835,-.0481,.1539;3.2427,-1.2466,.0534;3.9966,-.1615,-.2689;-.0352,.2261,.1419;-3.9638,1.5827,.0756;2.0948,1.0996,.5141;3.4677,.9731,-.0715;1.8643,-1.2902,.0578;4.2317,2.2134,-.3811;-.9566,-.6383,-.0151;-2.347,-.1844,-.0326;-3.371,-1.1136,-.1762;-2.714,1.159,.0887;-4.6848,-.6775,-.1914;-4.9282,.6798,-.0616;2.1656,1.2066,1.6059;1.5906,1.9897,.1403;3.7397,2.7899,-1.1672;5.2407,1.9723,-.7058;4.2934,2.8613,.4965;3.6836,-2.1246,-.1664;-.7882,-1.7015,-.1388;-3.1397,-2.1678,-.2749;-1.946,1.9153,.201;-5.5047,-1.3736,-.3019;-5.9438,1.0594,-.0689; 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 905 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 114 Dim 650 ENuc 1021.8761854624 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 3.102e-05 Time for diagonalization 0.347 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.281 sec Total time needed 0.632 sec 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 206.1398999999999 AuxInfo=1/0/N:10,15,13,16,14,11,7,8,12,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2,16.1/rA:27nO1NNN2N2N2CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;;s2;s4s7;s1s2s3;s8;s5;s11;s12;s6s12;s13;s6s15;s7;s7;s10;s10;s10;s3;s11;s13;s14;s15;s16;/rC:1.265,-2.339,-.0239;1.2835,-.0481,.1539;3.2427,-1.2466,.0534;3.9966,-.1615,-.2689;-.0352,.2261,.1419;-3.9638,1.5827,.0756;2.0948,1.0996,.5141;3.4677,.9731,-.0715;1.8643,-1.2902,.0578;4.2317,2.2134,-.3811;-.9566,-.6383,-.0151;-2.347,-.1844,-.0326;-3.371,-1.1136,-.1762;-2.714,1.159,.0887;-4.6848,-.6775,-.1914;-4.9282,.6798,-.0616;2.1656,1.2066,1.6059;1.5906,1.9897,.1403;3.7397,2.7899,-1.1672;5.2407,1.9723,-.7058;4.2934,2.8613,.4965;3.6836,-2.1246,-.1664;-.7882,-1.7015,-.1388;-3.1397,-2.1678,-.2749;-1.946,1.9153,.201;-5.5047,-1.3736,-.3019;-5.9438,1.0594,-.0689; 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 4 206.1398999999999 AuxInfo=1/0/N:10,15,13,16,14,11,7,8,12,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2,16.1/rA:27nO1NNN2N2N2CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;;s2;s4s7;s1s2s3;s8;s5;s11;s12;s6s12;s13;s6s15;s7;s7;s10;s10;s10;s3;s11;s13;s14;s15;s16;/rC:1.265,-2.339,-.0239;1.2835,-.0481,.1539;3.2427,-1.2466,.0534;3.9966,-.1615,-.2689;-.0352,.2261,.1419;-3.9638,1.5827,.0756;2.0948,1.0996,.5141;3.4677,.9731,-.0715;1.8643,-1.2902,.0578;4.2317,2.2134,-.3811;-.9566,-.6383,-.0151;-2.347,-.1844,-.0326;-3.371,-1.1136,-.1762;-2.714,1.159,.0887;-4.6848,-.6775,-.1914;-4.9282,.6798,-.0616;2.1656,1.2066,1.6059;1.5906,1.9897,.1403;3.7397,2.7899,-1.1672;5.2407,1.9723,-.7058;4.2934,2.8613,.4965;3.6836,-2.1246,-.1664;-.7882,-1.7015,-.1388;-3.1397,-2.1678,-.2749;-1.946,1.9153,.201;-5.5047,-1.3736,-.3019;-5.9438,1.0594,-.0689; -736.67764443 1021.87618546 -1758.55382989 -3026.93556801 1268.38173812 -1470.37331566 733.69567123 2.00406432 57.000030398406 57.000030398406 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152.6838 153.4759 154.2282 154.6501 155.2538 155.7575 156.1092 156.2824 156.7191 157.0491 157.2767 157.8382 158.4413 158.6345 159.6620 160.3037 160.4442 162.0272 162.5565 162.8368 163.7621 164.2624 165.9492 167.1065 168.2013 169.7771 171.0276 172.0152 172.5718 176.7552 177.0331 177.4390 179.9949 182.4642 185.9926 188.3895 188.7494 192.5845 194.8602 196.9488 200.1611 201.9018 628.4160 630.0689 632.9016 636.8944 637.0737 638.6356 642.2516 645.1680 646.6255 649.3900 882.4748 887.4217 888.5829 890.7993 900.8009 1199.0791 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.418380 -0.014386 -0.092592 -0.162223 -0.241267 -0.293482 -0.037512 0.055809 0.353901 -0.238545 0.082251 -0.017102 -0.103444 -0.008242 -0.130250 0.021788 0.096639 0.094371 0.093589 0.102532 0.090182 0.164430 0.129146 0.120404 0.111807 0.122537 0.118040 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H 8.4184 7.0144 7.0926 7.1622 7.2413 7.2935 6.0375 5.9442 5.6461 6.2385 5.9177 6.0171 6.1034 6.0082 6.1303 5.9782 0.9034 0.9056 0.9064 0.8975 0.9098 0.8356 0.8709 0.8796 0.8882 0.8775 0.8820 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 -0.4184 -0.0144 -0.0926 -0.1622 -0.2413 -0.2935 -0.0375 0.0558 0.3539 -0.2385 0.0823 -0.0171 -0.1034 -0.0082 -0.1303 0.0218 0.0966 0.0944 0.0936 0.1025 0.0902 0.1644 0.1291 0.1204 0.1118 0.1225 0.1180 2.0983 3.1383 3.1761 2.9969 2.9838 3.0957 3.9222 3.9628 4.4006 3.9291 3.9215 3.6785 3.9920 4.0835 3.9137 4.0199 0.9956 1.0099 0.9980 1.0200 0.9980 1.0257 1.0347 1.0118 1.0283 1.0028 1.0011 2.0983 3.1383 3.1761 2.9969 2.9838 3.0957 3.9222 3.9628 4.4006 3.9291 3.9215 3.6785 3.9920 4.0835 3.9137 4.0199 0.9956 1.0099 0.9980 1.0200 0.9980 1.0257 1.0347 1.0118 1.0283 1.0028 1.0011 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