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:-1.4033,-2.3949,.7081;-1.7451,-1.6281,-1.3549;.0674,1.0285,-.1677;1.2888,1.9001,.1022;-1.2416,1.7383,.1561;2.6154,1.2481,-.2779;-2.5071,.9624,-.2007;2.9671,.0084,.5365;-2.6341,-.3857,.5058;4.3285,-.5649,.1694;-1.8807,-1.5033,-.169;.0671,.7153,-1.2165;.1444,.1125,.4254;1.1845,2.8371,-.4538;1.3109,2.1803,1.1612;-1.2609,1.984,1.2237;-1.2677,2.6971,-.3708;2.5981,.9886,-1.3421;3.4175,1.9839,-.162;-2.5661,.811,-1.2805;-3.3714,1.5734,.0684;2.2049,-.7623,.3958;2.9497,.2601,1.6017;-3.6842,-.6968,.5083;-2.3417,-.3105,1.555;5.1234,.1646,.3335;4.3637,-.8551,-.8819;4.5656,-1.4484,.7624;-.9739,-3.1027,.2092; 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 640.5480800338 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 5.579e-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:-1.4033,-2.3949,.7081;-1.7451,-1.6281,-1.3549;.0674,1.0285,-.1677;1.2888,1.9001,.1022;-1.2416,1.7383,.1561;2.6154,1.2481,-.2779;-2.5071,.9624,-.2007;2.9671,.0084,.5365;-2.6341,-.3857,.5058;4.3285,-.5649,.1694;-1.8807,-1.5033,-.169;.0671,.7153,-1.2165;.1444,.1125,.4254;1.1845,2.8371,-.4538;1.3109,2.1803,1.1612;-1.2609,1.984,1.2237;-1.2677,2.6971,-.3708;2.5981,.9886,-1.3421;3.4175,1.9839,-.162;-2.5661,.811,-1.2805;-3.3714,1.5734,.0684;2.2049,-.7623,.3958;2.9497,.2601,1.6017;-3.6842,-.6968,.5083;-2.3417,-.3105,1.555;5.1234,.1646,.3335;4.3637,-.8551,-.8819;4.5656,-1.4484,.7624;-.9739,-3.1027,.2092; 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:-1.4033,-2.3949,.7081;-1.7451,-1.6281,-1.3549;.0674,1.0285,-.1677;1.2888,1.9001,.1022;-1.2416,1.7383,.1561;2.6154,1.2481,-.2779;-2.5071,.9624,-.2007;2.9671,.0084,.5365;-2.6341,-.3857,.5058;4.3285,-.5649,.1694;-1.8807,-1.5033,-.169;.0671,.7153,-1.2165;.1444,.1125,.4254;1.1845,2.8371,-.4538;1.3109,2.1803,1.1612;-1.2609,1.984,1.2237;-1.2677,2.6971,-.3708;2.5981,.9886,-1.3421;3.4175,1.9839,-.162;-2.5661,.811,-1.2805;-3.3714,1.5734,.0684;2.2049,-.7623,.3958;2.9497,.2601,1.6017;-3.6842,-.6968,.5083;-2.3417,-.3105,1.555;5.1234,.1646,.3335;4.3637,-.8551,-.8819;4.5656,-1.4484,.7624;-.9739,-3.1027,.2092; -504.34229164 640.54808003 -1144.89037167 -1954.01905610 809.12868443 -1006.32292203 501.98063039 2.00470469 44.000094667719 44.000094667719 88.000189335437 -49.761403789512 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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158.0177 158.0555 158.2357 158.3398 158.8203 159.3067 159.6340 159.8014 160.4878 161.4749 162.3462 166.1454 166.9679 171.1694 175.9006 176.1915 178.8238 179.5328 180.5914 182.1766 184.7340 186.3761 189.6434 190.1091 192.3577 196.5479 200.7683 204.7347 207.1528 634.7503 637.8187 638.4782 638.6624 640.8135 641.2275 642.0591 643.3130 646.0466 1197.8096 1201.2376 -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 -0.269241 -0.347201 -0.106156 -0.126444 -0.143033 -0.120268 -0.121431 -0.080026 -0.135580 -0.262602 0.310822 0.083004 0.047783 0.067411 0.058028 0.061591 0.065908 0.058305 0.066520 0.084558 0.077962 0.049954 0.054731 0.099020 0.090950 0.072986 0.074565 0.082682 0.205201 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 8.2692 8.3472 6.1062 6.1264 6.1430 6.1203 6.1214 6.0800 6.1356 6.2626 5.6892 0.9170 0.9522 0.9326 0.9420 0.9384 0.9341 0.9417 0.9335 0.9154 0.9220 0.9500 0.9453 0.9010 0.9091 0.9270 0.9254 0.9173 0.7948 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2692 -0.3472 -0.1062 -0.1264 -0.1430 -0.1203 -0.1214 -0.0800 -0.1356 -0.2626 0.3108 0.0830 0.0478 0.0674 0.0580 0.0616 0.0659 0.0583 0.0665 0.0846 0.0780 0.0500 0.0547 0.0990 0.0909 0.0730 0.0746 0.0827 0.2052 2.1813 2.1416 3.8392 3.9146 3.9192 3.8994 3.8847 3.8666 3.8273 3.9597 4.2602 1.0116 1.0182 1.0134 1.0104 1.0089 1.0151 1.0108 1.0116 1.0243 1.0091 1.0101 1.0066 1.0106 1.0194 1.0039 1.0026 1.0055 1.0424 2.1813 2.1416 3.8392 3.9146 3.9192 3.8994 3.8847 3.8666 3.8273 3.9597 4.2602 1.0116 1.0182 1.0134 1.0104 1.0089 1.0151 1.0108 1.0116 1.0243 1.0091 1.0101 1.0066 1.0106 1.0194 1.0039 1.0026 1.0055 1.0424 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 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