Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5993,-1.2774,-.0918;1.939,-1.424,-.4561;.0236,-.2712,-.8743;-.12,-2.4474,-.2269;.5699,-.8833,1.3601;.9469,.0525,1.5385;-.3642,-.9661,1.816;.3574,1.5184,-2.3966;-2.553,-1.0111,-2.2311;-1.7027,-.9614,2.3636;-2.1235,-1.8204,2.2974;1.4155,1.499,1.619;.667,2.0051,1.2434;-2.2194,-.3339,1.7757;2.1281,1.5779,.9674;.7112,2.3571,-2.0869;1.5956,2.124,-1.7628;-2.8528,-1.3521,-1.3864;-2.1166,-1.8879,-1.074;-.6844,2.6338,.2027;-.2345,2.5941,-.6752;-.9629,3.5434,.3267;3.0155,1.1838,-.7945;3.9645,1.2212,-.9318;2.7758,.2438,-.8033;-2.8271,.6228,.6365;-2.1548,1.2871,.4196;-2.9062,.043,-.1428; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 962.1177281014 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.023e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5993,-1.2774,-.0918;1.939,-1.424,-.4561;.0236,-.2712,-.8743;-.12,-2.4474,-.2269;.5699,-.8833,1.3601;.9469,.0525,1.5385;-.3642,-.9661,1.816;.3574,1.5184,-2.3966;-2.553,-1.0111,-2.2311;-1.7027,-.9614,2.3636;-2.1235,-1.8204,2.2974;1.4155,1.499,1.619;.667,2.0051,1.2434;-2.2194,-.3339,1.7757;2.1281,1.5779,.9674;.7112,2.3571,-2.0869;1.5956,2.124,-1.7628;-2.8528,-1.3521,-1.3864;-2.1166,-1.8879,-1.074;-.6844,2.6338,.2027;-.2345,2.5941,-.6752;-.9629,3.5434,.3267;3.0155,1.1838,-.7945;3.9645,1.2212,-.9318;2.7758,.2438,-.8033;-2.8271,.6228,.6365;-2.1548,1.2871,.4196;-2.9062,.043,-.1428; -934.26614230 962.11772810 -1896.38387040 -3212.24473776 1315.86086735 -1862.88295147 928.61680917 2.00608360 55.999902069168 55.999902069168 111.999804138336 -59.245969797951 -5.079226372849 -64.325196170800 0 1 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.724798 -0.387032 -0.410601 -0.375591 -0.800832 0.511206 0.519546 0.436018 0.426078 -0.872616 0.436465 -0.879054 0.457468 0.473668 0.444642 -0.852133 0.451430 -0.831770 0.453131 -0.872957 0.462438 0.433121 -0.867368 0.440548 0.473860 -0.890325 0.447098 0.448767 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2752 9.3870 9.4106 9.3756 8.8008 0.4888 0.4805 0.5640 0.5739 8.8726 0.5635 8.8791 0.5425 0.5263 0.5554 8.8521 0.5486 8.8318 0.5469 8.8730 0.5376 0.5669 8.8674 0.5595 0.5261 8.8903 0.5529 0.5512 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7248 -0.3870 -0.4106 -0.3756 -0.8008 0.5112 0.5195 0.4360 0.4261 -0.8726 0.4365 -0.8791 0.4575 0.4737 0.4446 -0.8521 0.4514 -0.8318 0.4531 -0.8730 0.4624 0.4331 -0.8674 0.4405 0.4739 -0.8903 0.4471 0.4488 3.6320 1.0303 0.9936 1.0361 1.8339 0.7622 0.7505 0.8007 0.7999 1.6886 0.7922 1.6915 0.8127 0.8025 0.8146 1.6978 0.8100 1.6992 0.7954 1.6897 0.8111 0.7937 1.6883 0.7894 0.7860 1.6647 0.8146 0.8192 3.6320 1.0303 0.9936 1.0361 1.8339 0.7622 0.7505 0.8007 0.7999 1.6886 0.7922 1.6915 0.8127 0.8025 0.8146 1.6978 0.8100 1.6992 0.7954 1.6897 0.8111 0.7937 1.6883 0.7894 0.7860 1.6647 0.8146 0.8192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9032 0.9113 0.9552 0.7509 0.5293 0.4964 0.2278 0.2477 0.7788 0.7994 0.7879 0.5998 0.6789 0.7249 0.1314 0.2007 0.7175 0.1674 0.7465 0.1217 0.6391 0.7917 0.7871 0.6885 0.7202 0.6949 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 15 16 15 20 17 18 17 27 19 20 19 21 22 23 22 24 25 26 25 27 -0.011958927 -934.179130831041 -5.22905 6.03226 0.80321 14.47552 -13.43599 1.03952 1.86218 -2.84318 -0.98100 1.63955 4.16740 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5982,-1.278,-.091;1.9375,-1.4251,-.4595;.0211,-.2722,-.873;-.1218,-2.448,-.2259;.5712,-.884,1.3603;.9482,.0525,1.5385;-.3634,-.9665,1.8163;.3587,1.5225,-2.3959;-2.5512,-1.0115,-2.2311;-1.7025,-.9594,2.3636;-2.1231,-1.8201,2.3028;1.4134,1.4988,1.621;.6647,2.0048,1.2452;-2.222,-.336,1.7729;2.126,1.5789,.9695;.7133,2.36,-2.0858;1.5953,2.1233,-1.7582;-2.8499,-1.3526,-1.3861;-2.1131,-1.8885,-1.0746;-.6828,2.6354,.2015;-.2334,2.5955,-.6766;-.9628,3.5444,.3256;3.0134,1.181,-.7964;3.9612,1.2228,-.9373;2.7771,.2406,-.8042;-2.8262,.6238,.6358;-2.1531,1.2861,.4172;-2.9067,.0426,-.1422; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 962.1574701578 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5982,-1.278,-.091;1.9375,-1.4251,-.4595;.0211,-.2722,-.873;-.1218,-2.448,-.2259;.5712,-.884,1.3603;.9482,.0525,1.5385;-.3634,-.9665,1.8163;.3587,1.5225,-2.3959;-2.5512,-1.0115,-2.2311;-1.7025,-.9594,2.3636;-2.1231,-1.8201,2.3028;1.4134,1.4988,1.621;.6647,2.0048,1.2452;-2.222,-.336,1.7729;2.126,1.5789,.9695;.7133,2.36,-2.0858;1.5953,2.1233,-1.7582;-2.8499,-1.3526,-1.3861;-2.1131,-1.8885,-1.0746;-.6828,2.6354,.2015;-.2334,2.5955,-.6766;-.9628,3.5444,.3256;3.0134,1.181,-.7964;3.9612,1.2228,-.9373;2.7771,.2406,-.8042;-2.8262,.6238,.6358;-2.1531,1.2861,.4172;-2.9067,.0426,-.1422; -934.26616939 962.15747016 -1896.42363954 -3212.32929364 1315.90565410 -1862.88169555 928.61552616 2.00608502 55.999903472227 55.999903472227 111.999806944454 -59.245840546220 -5.079236289301 -64.325076835520 0 1 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22 23 22 24 25 26 25 27 -0.011959322 -934.179155045360 -5.21853 6.02039 0.80187 14.47915 -13.44052 1.03863 1.86426 -2.83979 -0.97553 1.63505 4.15598 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5954,-1.2788,-.0891;1.9344,-1.4265,-.4656;.0155,-.2732,-.8695;-.1251,-2.4494,-.2231;.5737,-.8859,1.3609;.9484,.0529,1.5393;-.3617,-.9686,1.8167;.3615,1.532,-2.3973;-2.5455,-1.0125,-2.2305;-1.7005,-.9567,2.3645;-2.1268,-1.8163,2.3064;1.4075,1.4977,1.6254;.6595,2.0042,1.248;-2.2189,-.3308,1.7736;2.1213,1.5803,.9757;.719,2.3651,-2.0807;1.5973,2.1187,-1.75;-2.8446,-1.3573,-1.3873;-2.1048,-1.8889,-1.0745;-.6811,2.6385,.1991;-.2271,2.6021,-.6768;-.9639,3.5461,.3258;3.0081,1.1755,-.8;3.9532,1.2246,-.953;2.7756,.2347,-.8095;-2.826,.6204,.6331;-2.1544,1.2842,.4151;-2.9028,.0386,-.1445; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 962.3335192577 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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27 19 20 19 21 22 23 22 24 25 26 25 27 -0.011963620 -934.179175152651 -5.18883 5.99569 0.80686 14.50167 -13.44353 1.05814 1.85719 -2.82813 -0.97094 1.64724 4.18696 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5942,-1.2784,-.0885;1.933,-1.4265,-.4665;.0138,-.2727,-.8683;-.1261,-2.4495,-.2218;.5741,-.8862,1.3611;.9475,.0535,1.5396;-.3614,-.9689,1.817;.3613,1.5375,-2.3994;-2.5423,-1.0136,-2.2308;-1.6998,-.9551,2.3645;-2.1258,-1.8145,2.3092;1.4053,1.4969,1.6268;.6581,2.004,1.2482;-2.2184,-.3317,1.7713;2.1203,1.5799,.9787;.7221,2.3674,-2.0771;1.5992,2.1151,-1.7466;-2.8425,-1.3582,-1.3879;-2.1032,-1.8901,-1.0744;-.68,2.6403,.2004;-.2273,2.6019,-.6764;-.963,3.548,.3258;3.0059,1.1744,-.802;3.9502,1.224,-.9606;2.773,.2334,-.8097;-2.825,.62,.632;-2.1533,1.2831,.4123;-2.9024,.0367,-.1447; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 962.5031033991 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.023e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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19 20 19 21 22 23 22 24 25 26 25 27 -0.011967995 -934.179185437866 -5.18134 5.98569 0.80435 14.49575 -13.44142 1.05433 1.84626 -2.82299 -0.97674 1.64700 4.18634 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5919,-1.2773,-.0872;1.9298,-1.4253,-.4673;.0103,-.2711,-.8655;-.1277,-2.4491,-.2189;.5746,-.886,1.362;.9457,.0551,1.5402;-.3605,-.9681,1.8192;.3601,1.5488,-2.4063;-2.5344,-1.0168,-2.2316;-1.6983,-.9522,2.3644;-2.1233,-1.8107,2.3137;1.3999,1.4962,1.629;.6541,2.004,1.2479;-2.2168,-.3331,1.7673;2.1184,1.5812,.9856;.7292,2.3711,-2.0713;1.6023,2.1058,-1.7369;-2.8387,-1.361,-1.3898;-2.102,-1.8948,-1.0741;-.679,2.6417,.2019;-.2196,2.6068,-.6723;-.9603,3.5498,.3301;2.9998,1.1725,-.8079;3.9425,1.2205,-.979;2.7647,.2312,-.809;-2.8229,.6173,.6283;-2.1524,1.2815,.4075;-2.9,.0325,-.1478; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 962.9682886263 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.020e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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21 22 23 22 24 25 26 25 27 -0.011979287 -934.179193426005 -5.16038 5.96610 0.80571 14.48373 -13.43398 1.04975 1.83168 -2.80856 -0.97688 1.64482 4.18080 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5916,-1.277,-.0866;1.9293,-1.4243,-.4673;.0095,-.2711,-.8646;-.1273,-2.4492,-.2183;.5747,-.8858,1.3627;.9452,.0557,1.5406;-.3604,-.9678,1.82;.3595,1.5557,-2.4094;-2.531,-1.0179,-2.2319;-1.6979,-.9513,2.3648;-2.1236,-1.8095,2.3147;1.3986,1.4965,1.6304;.6526,2.0039,1.2488;-2.2155,-.3316,1.7677;2.1183,1.5832,.9886;.7325,2.3737,-2.0682;1.604,2.102,-1.734;-2.8384,-1.3628,-1.3915;-2.1029,-1.8969,-1.0736;-.6771,2.6419,.2036;-.2207,2.6051,-.6722;-.9577,3.5503,.3309;2.9973,1.1717,-.8088;3.9388,1.2181,-.9867;2.7608,.2306,-.81;-2.8225,.6156,.6261;-2.1525,1.2808,.4065;-2.898,.0311,-.1504; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.0792894044 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.724481 -0.388726 -0.410968 -0.376643 -0.799323 0.511730 0.519781 0.434540 0.425838 -0.872886 0.436404 -0.877777 0.458836 0.473821 0.444673 -0.853895 0.452898 -0.832195 0.453667 -0.873961 0.462890 0.433043 -0.868573 0.440846 0.475070 -0.889745 0.446957 0.449218 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2755 9.3887 9.4110 9.3766 8.7993 0.4883 0.4802 0.5655 0.5742 8.8729 0.5636 8.8778 0.5412 0.5262 0.5553 8.8539 0.5471 8.8322 0.5463 8.8740 0.5371 0.5670 8.8686 0.5592 0.5249 8.8897 0.5530 0.5508 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7245 -0.3887 -0.4110 -0.3766 -0.7993 0.5117 0.5198 0.4345 0.4258 -0.8729 0.4364 -0.8778 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17 27 19 20 19 21 22 23 22 24 25 26 25 27 -0.011981977 -934.179199997998 -5.16173 5.96309 0.80137 14.48079 -13.43232 1.04848 1.82147 -2.80425 -0.98277 1.64540 4.18227 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5922,-1.2769,-.0865;1.9301,-1.4231,-.4662;.0096,-.2718,-.8649;-.1261,-2.4492,-.2186;.5741,-.8851,1.3635;.9457,.0558,1.5412;-.3612,-.9672,1.8201;.3603,1.5597,-2.4121;-2.5285,-1.019,-2.2326;-1.6988,-.9509,2.366;-2.1244,-1.8102,2.3164;1.3993,1.4982,1.6317;.6529,2.0045,1.249;-2.2163,-.3309,1.7688;2.1196,1.5853,.9909;.7329,2.3752,-2.0678;1.6041,2.1024,-1.7351;-2.8394,-1.3636,-1.3935;-2.1056,-1.8988,-1.0731;-.6759,2.6404,.2044;-.2194,2.6044,-.6711;-.9548,3.5491,.3329;2.9951,1.1712,-.8101;3.936,1.2158,-.9897;2.7584,.2305,-.8099;-2.8228,.6149,.6245;-2.152,1.2794,.4062;-2.8977,.0305,-.1519; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.0063777507 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5922,-1.2769,-.0865;1.9301,-1.4231,-.4662;.0096,-.2718,-.8649;-.1261,-2.4492,-.2186;.5741,-.8851,1.3635;.9457,.0558,1.5412;-.3612,-.9672,1.8201;.3603,1.5597,-2.4121;-2.5285,-1.019,-2.2326;-1.6988,-.9509,2.366;-2.1244,-1.8102,2.3164;1.3993,1.4982,1.6317;.6529,2.0045,1.249;-2.2163,-.3309,1.7688;2.1196,1.5853,.9909;.7329,2.3752,-2.0678;1.6041,2.1024,-1.7351;-2.8394,-1.3636,-1.3935;-2.1056,-1.8988,-1.0731;-.6759,2.6404,.2044;-.2194,2.6044,-.6711;-.9548,3.5491,.3329;2.9951,1.1712,-.8101;3.936,1.2158,-.9897;2.7584,.2305,-.8099;-2.8228,.6149,.6245;-2.152,1.2794,.4062;-2.8977,.0305,-.1519; -934.26645184 963.00637775 -1897.27282959 -3214.04282739 1316.76999780 -1862.88069421 928.61424237 2.00608671 55.999901054747 55.999901054747 111.999802109494 -59.245918709812 -5.079705185601 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-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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.724651 -0.388624 -0.410828 -0.376467 -0.799608 0.511625 0.519728 0.434480 0.425887 -0.872833 0.436408 -0.877809 0.458794 0.473813 0.444549 -0.853932 0.452990 -0.832005 0.453507 -0.873906 0.462998 0.433047 -0.868693 0.440699 0.475088 -0.889720 0.446976 0.449184 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2753 9.3886 9.4108 9.3765 8.7996 0.4884 0.4803 0.5655 0.5741 8.8728 0.5636 8.8778 0.5412 0.5262 0.5555 8.8539 0.5470 8.8320 0.5465 8.8739 0.5370 0.5670 8.8687 0.5593 0.5249 8.8897 0.5530 0.5508 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7247 -0.3886 -0.4108 -0.3765 -0.7996 0.5116 0.5197 0.4345 0.4259 -0.8728 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15 16 15 20 16 22 17 18 17 27 19 20 19 21 22 23 22 24 25 26 25 27 -0.011979497 -934.179206818518 -5.16407 5.96631 0.80224 14.47781 -13.43319 1.04462 1.82091 -2.80354 -0.98263 1.64328 4.17689 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5911,-1.2764,-.0853;1.9292,-1.4219,-.4657;.0075,-.2721,-.8637;-.1263,-2.4492,-.2167;.5738,-.8843,1.3648;.9457,.0564,1.5426;-.3616,-.966,1.8216;.3596,1.5708,-2.4199;-2.5226,-1.0209,-2.2334;-1.6995,-.9496,2.3671;-2.1246,-1.8096,2.3203;1.3983,1.4996,1.6347;.652,2.0049,1.25;-2.2177,-.3316,1.7681;2.12,1.5879,.9959;.7365,2.3802,-2.0654;1.6044,2.0981,-1.7307;-2.8378,-1.3663,-1.3961;-2.1059,-1.9026,-1.0734;-.6733,2.6397,.2056;-.2154,2.6053,-.6693;-.9517,3.5484,.3355;2.9919,1.1693,-.8127;3.931,1.2124,-1.0025;2.7537,.229,-.8102;-2.8225,.6132,.6218;-2.1518,1.2778,.404;-2.8967,.0286,-.1544; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.0204638850 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5911,-1.2764,-.0853;1.9292,-1.4219,-.4657;.0075,-.2721,-.8637;-.1263,-2.4492,-.2167;.5738,-.8843,1.3648;.9457,.0564,1.5426;-.3616,-.966,1.8216;.3596,1.5708,-2.4199;-2.5226,-1.0209,-2.2334;-1.6995,-.9496,2.3671;-2.1246,-1.8096,2.3203;1.3983,1.4996,1.6347;.652,2.0049,1.25;-2.2177,-.3316,1.7681;2.12,1.5879,.9959;.7365,2.3802,-2.0654;1.6044,2.0981,-1.7307;-2.8378,-1.3663,-1.3961;-2.1059,-1.9026,-1.0734;-.6733,2.6397,.2056;-.2154,2.6053,-.6693;-.9517,3.5484,.3355;2.9919,1.1693,-.8127;3.931,1.2124,-1.0025;2.7537,.229,-.8102;-2.8225,.6132,.6218;-2.1518,1.2778,.404;-2.8967,.0286,-.1544; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.0204638850 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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