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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 1 1 1 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-2.8296,.6607,.6094;3.2768,.4038,.5241;3.2366,-1.7121,.2352;-.4209,.3852,-1.0505;1.1429,1.7132,-.0324;1.4804,-.6274,-.3685;2.716,-.6303,.1552;-2.1547,-1.3032,-.4528;-1.6866,-1.39,1.006;-3.2865,-.2864,-.3295;-1.0513,-.8661,-1.4171;-2.0975,-.033,1.6065;.7838,.4988,-.46;.3337,2.8986,-.136;-2.5343,-2.2637,-.8101;-.6167,-1.5812,1.0862;-2.1974,-2.2071,1.5165;-3.5221,.2327,-1.2631;-4.2081,-.7787,.0122;-1.4668,-.7573,-2.4229;-.276,-1.6263,-1.4684;-2.7111,-.1664,2.5042;-1.2366,.5785,1.8873;-1.0269,1.1866,-1.0126;2.082,1.7509,.3423;.157,3.1958,-1.1731;.8595,3.7136,.3532;-.631,2.7864,.366; 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 840 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 630 ENuc 997.6255427820 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 4.348e-05 Time for diagonalization 0.134 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.205 sec 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-2.8297,.6607,.6094;3.2768,.4038,.5241;3.2366,-1.7121,.2352;-.4209,.3852,-1.0505;1.1429,1.7132,-.0324;1.4804,-.6274,-.3685;2.716,-.6303,.1552;-2.1547,-1.3032,-.4528;-1.6866,-1.39,1.006;-3.2865,-.2864,-.3295;-1.0513,-.8661,-1.4171;-2.0975,-.033,1.6065;.7838,.4988,-.46;.3337,2.8986,-.136;-2.5343,-2.2637,-.8101;-.6167,-1.5812,1.0862;-2.1974,-2.2071,1.5165;-3.5221,.2327,-1.2631;-4.2081,-.7787,.0122;-1.4668,-.7573,-2.4229;-.276,-1.6263,-1.4684;-2.7111,-.1664,2.5042;-1.2366,.5785,1.8873;-1.0269,1.1866,-1.0126;2.082,1.7509,.3423;.157,3.1958,-1.1731;.8595,3.7136,.3532;-.631,2.7864,.366; 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 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-2.8296,.6607,.6094;3.2768,.4038,.5241;3.2366,-1.7121,.2352;-.4209,.3852,-1.0505;1.1429,1.7132,-.0324;1.4804,-.6274,-.3685;2.716,-.6303,.1552;-2.1547,-1.3032,-.4528;-1.6866,-1.39,1.006;-3.2865,-.2864,-.3295;-1.0513,-.8661,-1.4171;-2.0975,-.033,1.6065;.7838,.4988,-.46;.3337,2.8986,-.136;-2.5343,-2.2637,-.8101;-.6167,-1.5812,1.0862;-2.1974,-2.2071,1.5165;-3.5221,.2327,-1.2631;-4.2081,-.7787,.0122;-1.4668,-.7573,-2.4229;-.276,-1.6263,-1.4684;-2.7111,-.1664,2.5042;-1.2366,.5785,1.8873;-1.0269,1.1866,-1.0126;2.082,1.7509,.3423;.157,3.1958,-1.1731;.8595,3.7136,.3532;-.631,2.7864,.366; -719.82401377 997.62554278 -1717.44955655 -2960.82239536 1243.37283881 -1436.77129665 716.94728288 2.00401247 53.999870709617 53.999870709617 107.999741419234 -66.966718061012 0 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99.6119 99.8528 100.3539 100.6192 100.7925 101.2471 101.3453 101.5179 101.8207 102.0997 102.1956 102.6055 102.7698 103.8032 103.9332 104.1184 104.5354 104.7579 104.9588 105.2778 105.3510 105.4568 105.9400 106.2590 106.5282 106.8160 106.9262 107.1558 107.5033 107.8968 108.3845 108.6504 108.9860 109.2345 109.7137 109.7845 110.2436 110.4601 110.8687 111.2017 111.5040 111.9428 112.1806 112.4067 112.7567 113.2427 113.5223 113.7818 114.2779 114.3953 114.9130 114.9999 115.0931 115.1995 115.4792 115.7179 116.1983 116.3045 116.5936 116.8030 117.1390 117.5264 117.7580 118.3589 118.5319 118.8221 118.9929 119.4957 119.5948 119.9154 120.1275 120.6932 121.0480 121.2209 121.7258 121.9765 122.7768 122.9781 123.1216 123.4055 123.5038 123.9807 125.0565 125.5031 125.7691 126.1711 127.0192 127.1330 127.5861 127.6407 127.7445 128.2931 128.4145 129.1148 129.3943 129.5116 129.6825 130.1172 130.6473 130.8727 131.1868 131.2850 131.9120 132.1356 132.2785 132.7382 132.7892 132.9628 133.0861 133.5271 133.8176 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