Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O 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 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.5728,1.1009,.7533;-1.6622,.6622,1.2045;-.0371,-.0436,.1049;.1975,-1.4518,.8358;-.2186,-.0553,-1.3655;2.6079,1.1783,-.7573;-2.317,1.9441,.0712;3.7163,.1414,-.8202;-3.6455,1.5393,-.5498;3.2286,-1.2925,-.9406;-3.5701,.3302,-1.467;-.6789,-2.5588,.5685;-.2474,-3.3445,-.6492;3.0268,2.1852,-.7383;1.9481,1.1153,-1.6227;-1.5724,2.1512,-.6973;-2.4276,2.846,.6723;4.3337,.3917,-1.6885;4.364,.2443,.0535;-4.3765,1.3622,.243;-4.0129,2.4041,-1.1108;2.5404,-1.4095,-1.779;2.7121,-1.6145,-.0374;4.0668,-1.9716,-1.0983;-2.8459,.4775,-2.2669;-4.542,.1328,-1.9188;-3.272,-.5644,-.921;-1.7098,-2.2086,.4611;-.6402,-3.1763,1.4656;-.8942,-4.2148,-.7661;-.3186,-2.7448,-1.5549;.7773,-3.7012,-.5478; 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 852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 702 ENuc 1306.5479783261 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 1 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 1.510e-04 Time for diagonalization 0.200 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.245 sec Total time needed 0.448 sec 16 16 15 8 8 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 1 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.5728,1.1009,.7533;-1.6622,.6622,1.2045;-.0371,-.0436,.1049;.1975,-1.4518,.8358;-.2186,-.0553,-1.3655;2.6079,1.1783,-.7573;-2.317,1.9441,.0712;3.7163,.1414,-.8202;-3.6455,1.5393,-.5498;3.2286,-1.2925,-.9406;-3.5701,.3302,-1.467;-.6789,-2.5588,.5685;-.2474,-3.3445,-.6492;3.0268,2.1852,-.7383;1.9481,1.1153,-1.6227;-1.5724,2.1512,-.6973;-2.4276,2.846,.6723;4.3337,.3917,-1.6885;4.364,.2443,.0535;-4.3765,1.3622,.243;-4.0129,2.4041,-1.1108;2.5405,-1.4095,-1.779;2.7121,-1.6145,-.0374;4.0668,-1.9716,-1.0983;-2.8459,.4775,-2.2669;-4.542,.1328,-1.9188;-3.272,-.5644,-.921;-1.7098,-2.2086,.4611;-.6402,-3.1763,1.4656;-.8942,-4.2148,-.7661;-.3186,-2.7448,-1.5549;.7773,-3.7012,-.5478; 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 4 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.5728,1.1009,.7533;-1.6622,.6622,1.2045;-.0371,-.0436,.1049;.1975,-1.4518,.8358;-.2186,-.0553,-1.3655;2.6079,1.1783,-.7573;-2.317,1.9441,.0712;3.7163,.1414,-.8202;-3.6455,1.5393,-.5498;3.2286,-1.2925,-.9406;-3.5701,.3302,-1.467;-.6789,-2.5588,.5685;-.2474,-3.3445,-.6492;3.0268,2.1852,-.7383;1.9481,1.1153,-1.6227;-1.5724,2.1512,-.6973;-2.4276,2.846,.6723;4.3337,.3917,-1.6885;4.364,.2443,.0535;-4.3765,1.3622,.243;-4.0129,2.4041,-1.1108;2.5404,-1.4095,-1.779;2.7121,-1.6145,-.0374;4.0668,-1.9716,-1.0983;-2.8459,.4775,-2.2669;-4.542,.1328,-1.9188;-3.272,-.5644,-.921;-1.7098,-2.2086,.4611;-.6402,-3.1763,1.4656;-.8942,-4.2148,-.7661;-.3186,-2.7448,-1.5549;.7773,-3.7012,-.5478; -1604.67059570 1306.54797833 -2911.21857402 -4806.86156997 1895.64299595 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17.3983 17.4364 17.5944 17.6938 17.7945 18.0245 18.4868 18.6900 18.8130 18.9434 19.1058 19.2482 19.5809 19.9298 20.1134 20.3643 20.7285 21.1061 21.4462 21.6186 21.8064 22.2372 22.6400 22.7956 23.0690 23.4528 23.6345 23.7652 24.2412 24.6775 24.8297 24.9287 25.2457 25.4553 25.7207 25.8893 26.0878 26.2032 26.4388 26.7554 27.1252 27.1871 27.4761 27.7786 27.9760 28.1011 28.3318 28.4142 28.5956 28.9281 29.2880 29.4863 29.6050 29.8514 29.9992 30.2089 30.6072 30.7859 30.9889 31.0450 31.2533 31.4658 31.6256 31.7774 32.0828 32.2577 32.3989 32.5712 32.7237 32.9408 33.0421 33.2152 33.4452 33.6127 33.8556 34.1232 34.2821 34.5335 34.7226 34.8830 35.0031 35.1600 35.3534 35.7057 35.7798 36.0416 36.2206 36.4505 37.0073 37.5358 37.6306 38.0205 38.2336 38.6621 38.7803 39.1473 39.5325 39.5715 39.8849 40.1617 40.6241 40.7469 40.8299 41.0281 41.1810 41.2499 41.5091 41.5733 41.6779 41.9903 42.1012 42.1296 42.2993 42.5292 42.6629 42.8102 42.8421 43.0256 43.1572 43.4213 43.5217 43.7920 43.8947 43.9798 44.2737 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