Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.9773,-2.0747,.8393;-4.244,-1.6067,-1.3246;1.0516,.1104,-.03;2.0365,1.2483,.206;-.4054,.5327,.1082;3.4908,.8166,.069;-1.3753,-.6186,-.1233;4.4832,1.9475,.308;-2.838,-.1828,.0108;5.932,1.5024,.1722;-3.7675,-1.3346,-.2574;1.214,-.3085,-1.0289;1.2612,-.7022,.6738;1.8302,2.0612,-.4985;1.8745,1.6683,1.2047;-.5705,.9539,1.1056;-.6206,1.3392,-.6006;3.6951,.0014,.7716;3.6531,.3977,-.9301;-1.165,-1.4217,.5884;-1.2152,-1.0362,-1.1212;4.3214,2.3669,1.3057;4.2825,2.7612,-.3955;-3.0557,.6031,-.7131;-3.0114,.2195,1.0109;6.1348,1.1111,-.8261;6.173,.714,.8871;6.623,2.3271,.3482;-4.5399,-2.8212,.594; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 592.2574463862 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 3.566e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.182 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.9773,-2.0747,.8393;-4.244,-1.6067,-1.3246;1.0516,.1104,-.03;2.0365,1.2483,.206;-.4054,.5327,.1082;3.4908,.8166,.069;-1.3753,-.6186,-.1233;4.4832,1.9475,.308;-2.838,-.1828,.0108;5.932,1.5024,.1722;-3.7675,-1.3346,-.2574;1.214,-.3085,-1.0289;1.2612,-.7022,.6738;1.8302,2.0612,-.4985;1.8745,1.6683,1.2047;-.5705,.9539,1.1056;-.6206,1.3392,-.6006;3.6951,.0014,.7716;3.6531,.3977,-.9301;-1.165,-1.4217,.5884;-1.2152,-1.0362,-1.1212;4.3214,2.3669,1.3057;4.2825,2.7612,-.3955;-3.0557,.6031,-.7131;-3.0114,.2195,1.0109;6.1348,1.1111,-.8261;6.173,.714,.8871;6.623,2.3271,.3482;-4.5399,-2.8212,.594; 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 4 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.9773,-2.0747,.8393;-4.244,-1.6067,-1.3246;1.0516,.1104,-.03;2.0365,1.2483,.206;-.4054,.5327,.1082;3.4908,.8166,.069;-1.3753,-.6186,-.1233;4.4832,1.9475,.308;-2.838,-.1828,.0108;5.932,1.5024,.1722;-3.7675,-1.3346,-.2574;1.214,-.3085,-1.0289;1.2612,-.7022,.6738;1.8302,2.0612,-.4985;1.8745,1.6683,1.2047;-.5705,.9539,1.1056;-.6206,1.3392,-.6006;3.6951,.0014,.7716;3.6531,.3977,-.9301;-1.165,-1.4217,.5884;-1.2152,-1.0362,-1.1212;4.3214,2.3669,1.3057;4.2825,2.7612,-.3955;-3.0557,.6031,-.7131;-3.0114,.2195,1.0109;6.1348,1.1111,-.8261;6.173,.714,.8871;6.623,2.3271,.3482;-4.5399,-2.8212,.594; -504.34459192 592.25744639 -1096.60203831 -1857.24474998 760.64271167 -1006.32955743 501.98496551 2.00470059 43.999953769291 43.999953769291 87.999907538582 -49.758410094684 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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158.0974 158.3476 158.7903 158.9666 159.5423 159.5856 159.6920 160.1050 161.2716 161.4857 165.6583 166.3235 171.4349 175.4398 176.1781 179.0292 179.2851 180.3884 182.0888 184.4135 185.9784 189.3679 189.5699 191.7218 196.3089 200.4067 205.1199 207.2740 634.7218 635.9089 637.6983 639.3393 639.5025 640.7650 641.1440 641.3785 645.9076 1196.4955 1198.5451 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 O O 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 -0.268599 -0.347098 -0.102177 -0.103690 -0.113291 -0.104895 -0.151044 -0.080462 -0.090384 -0.257439 0.308325 0.057475 0.055694 0.054545 0.053521 0.057237 0.058921 0.052154 0.053004 0.077690 0.082715 0.051879 0.052311 0.087823 0.084834 0.072548 0.072051 0.084416 0.201938 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 O O 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 8.2686 8.3471 6.1022 6.1037 6.1133 6.1049 6.1510 6.0805 6.0904 6.2574 5.6917 0.9425 0.9443 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0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.2012 0.9702 2.0708 0.9376 0.9389 1.0082 1.0094 0.9399 1.0071 1.0080 0.9355 1.0090 1.0070 0.9475 1.0036 1.0030 0.9391 1.0024 1.0010 0.9480 1.0022 1.0020 0.9295 0.9986 0.9899 0.9952 0.9954 1.0003 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.008911156 -504.353503080671 25.21220 -24.76694 0.44526 9.57694 -9.45445 0.12249 2.20064 -1.57185 0.62880 0.78016 1.98301